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Category: Organic Chemistry
,
Working Paper
, Title:

Selective Reductive Cleavage of the Threonine 2 Peptide Bond of Penta-N-Boc-Polymyxin B with Sodium Borohydride

, Authors: Jay Weinstein, Adriano Afonso
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-339fz
 
Category: Materials Chemistry
,
Working Paper
, Title:

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

, Authors: Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Stephen Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-mvr06
 
Category: Catalysis
,
Working Paper
, Title:

Site-selective Electrochemical Oxidation of Glucosides

, Authors: Marios Kidonakis, Augustin Villotet, Martin Witte, Sebastian Beil, Adriaan Minnaard
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-gg3g5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Access to sensitive near infrared circularly polarized light detection via non-fullerene acceptor blends

, Authors: Li Wan, Rui Zhang, Eunkyung Cho, Hongxiang Li, Veaceslav Coropceanu, Jean-Luc Bredas, Feng Gao
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-2bddz
 
Category: Energy
,
Working Paper
, Title:

Design of workflows for cross-talk detection and lifetime deviation onset in Li-ion batteries

, Authors: Valentin Meunier, Matheus Leal de Souza, Mathieu Morcrette, Alexis Grimaud
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-v0fbc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Biological Evaluation of C(13)/C(13’)-Bis-Desmethyl-Disorazole Z

, Authors: Christian Paul Bold, Daniel Lucena-Agell, María Ángela Oliva, José Fernando Díaz, Karl-Heinz Altmann
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-jwlzk
 
Category: Materials Science
,
Working Paper
, Title:

Transport of water and oxygen in epoxy-based coatings

, Authors: Hossein Zargar, Parham Zarei, Dennis Wong, Catherine Lam, Edouard Asselin
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-b276b-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charged small molecule binding to membranes in MD simulations evaluated against NMR experiments

, Authors: Ricky Nencini, Samuli Ollila
Version undefined posted 01 August 2022
Posted
Aug 01, 2022
10.26434/chemrxiv-2022-m1r64-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of monomethyl branched chain lipids by a combination of liquid chromatography tandem mass spectrometry and charge-switching chemistries

, Authors: Caitlin Randolph, Connor Beveridge, Sanjay Iyer, Stephen Blanksby, Scott McLuckey, Gaurav Chopra
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-nrsv7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Transition-Metal-Stabilised Heavy Tetraphospholide Anions

, Authors: John A. Kelly, Verena Streitferdt, Maria Dimitrova, Ruth M. Gschwind, Raphael Berger, Robert Wolf
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-dbfnh
 
Category: Physical Chemistry
,
Working Paper
, Title:

BoxCARS 2D IR Spectroscopy with Pulse Shaping

, Authors: Ziareena Al-Mualem, Xiaobing Chen, Joseph Shirley, Cong Xu, Carlos Baiz
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-hn1lx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators

, Authors: Prasanta Bandyopadhyay, Mainak Sadhukhan
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-sqg7v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Kinetic energy density for open-shell systems: Analysis and development of a novel technique

, Authors: Priya Priya, Mainak Sadhukhan
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-zsbcx
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides

, Authors: Benjamin Jones, Pearse Solon, Mihai Popescu, Ji-Yuan Du, Robert Paton, Martin Smith
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-dnzbk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Iminologous Epoxide Ring-Closure

, Authors: Andrei Yudin, Chieh-Hung Tien, Alan Lough
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-rjc20
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-performance iridium thin films for water splitting by CVD using new Ir(I) precursors

, Authors: Nils Boysen, Jan-Lucas Wree, David Zanders, Detlef Rogalla, Denis Öhl, Wolfgang Schuhmann, Anjana Devi
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-4pz7v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

, Authors: Angela F Harper, Steffen P Emge, Pieter C M M Magusin, Clare P Grey, Andrew J Morris
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2021-qjzbj-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multiselective gridization achieved by electrophilic C-X activation of dual halogen bonding cooperation

, Authors: Linghai Xie, Ying Wei, Chunxiao Zhong, Qian Peng, Qiujing Bao, Dongqing Lin, Xinzhe Peng, Hongjian Wang, Xinming Hu, He Zhang, Xue Du, Bin Sun, Kang Xiao, Wei HUANG
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-0t7fn
 
Category: Nanoscience
,
Working Paper
, Title:

Angular Orientation between the Cores of Magnetic Iron Oxide Nanoclusters Controls their Properties and Functions

, Authors: Ali Abou-Hassan, Enzo Bertuit, nicolas Menguy, claire wilhelm, anne-laure Rollet
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-5b60v
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Universal Pre-Mixing Dry-Film Stickers Capable of Retrofitting Existing Microfluidics

, Authors: Priscilla Delgado, Oluwamayokun Oshinowo, Meredith Fay, Cecilia Luna, Anjana Dissanayaka, Pranav Dorbala, Abhijit Ravindran, Luyao Shen, David Myers
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-s3lt9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel mono, di, and tri ring-substituted tert-butyl phenylcyanoacrylates

, Authors: Erica A. Bonsi, Thomas S. Brannon, Maame Korley A. Baah-Arhin, Jack E. Frierson, Angela A. Kotsinis, Khan Tugsbayar, Saiyed T. Irfanullah, Phasu Sirinit, Alexis K. Pawlik, Sara M. Schjerven, Gregory B. Kharas
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-l17gg
 
Category: Catalysis
,
Working Paper
, Title:

Understanding activity trends in furfural hydrogenation on transition metal surfaces

, Authors: Sihang Liu, Nitish Govindarajan, Karen Chan
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-t319t
 
Category: Materials Chemistry
,
Working Paper
, Title:

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection

, Authors: Victoria Benatto, João Paulo de Jesus, Alexandre de Castro, Letícia Assis, Teodorico Ramalho, Felipe A La Porta
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-v2tc6
 
Category: Materials Chemistry
,
Review
, Title:

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks.

, Authors: Junji Zhang, Joshua Pagotto, Timothy Duignan
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-5tlrz
 
Category: Catalysis
,
Working Paper
, Title:

Energy Transfer-Enabled Unsymmetrical Diamination Using Unprecedented Bifunctional Nitrogen-Radical Precursors

, Authors: Frank Glorius, Guangying Tan, Mowpriya Das, Roman Kleinmans, Felix Katzenburg, Constantin Daniliuc
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-qhc16
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Archaeal glycerolipids are recognized by C-type lectin receptor Mincle

, Authors: Shiori Oka, Miyuki Watanabe, Emi Ito, Ami Takeyama, Takuro Matsuoka, Norihito Arichi, Hiroaki Ohno, Sho Yamasaki, Shinsuke Inuki
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-zb85t
 
Category: Catalysis
,
Working Paper
, Title:

The Surface State: A Tricky Part of Dual-Atom Electrocatalysts

, Authors: Weijie YANG, Zhenhe JIA, Binghui Zhou, Li Wei, Zhengyang Gao, Hao Li
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-s5z60
 
Category: Analytical Chemistry
,
Review
, Title:

Spin Hyperpolarization in Modern Magnetic Resonance

, Authors: James Eills, Dmitry Budker, Silvia Cavagnero, Eduard Y. Chekmenev, Stuart J. Elliott, Sami Jannin, Anne Lesage, Jörg Matysik, Thomas Meersmann, Thomas Prisner, Jeffrey A. Reimer, Hanming Yang, Igor V. Koptyug
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-p7c9r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pressure and temperature dependence of the relaxation of the electrical double layer in hydrated magnesite rock (leukolite)

, Authors: Anthony Papathanassiou, Elias Sakellis
Version undefined posted 02 August 2022
Posted
Aug 02, 2022
10.26434/chemrxiv-2022-vt79c
 
Category: Materials Science
,
Review
, Title:

An overview into advantages and applications of conventional and unconventional hydro(solvo)thermal approaches for novel advanced materials design

, Authors: Mary de Conti, Swayandipta Dey, Walmir Pottker, Felipe A La Porta
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-scxdh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

, Authors: Zhihao Lan, WanZhen Liang
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-ttwkd
 
Category: Organic Chemistry
,
Working Paper
, Title:

A borindolizine platform for the design of fluorophores with tunable emissions

, Authors: Andrei Yudin, Chirag Apte, Nicholas Heller, Adam Marr, Kjell Jorner, Alan Aspuru-Guzik
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-qwjgp
 
Category: Catalysis
,
Working Paper
, Title:

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

, Authors: Hendrik H. Heenen, Haeun Shin, Georg Kastlunger, Sean Overa, Joseph A. Gauthier, Feng Jiao, Karen Chan
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2021-p3d4s-v4
 
Category: Nanoscience
,
Working Paper
, Title:

Elucidating the Dynamics of Polymer Transport through Nanopores using Asymmetric Salt Concentrations

, Authors: Martin Charron, Lucas Philipp, Liqun He, Vincent Tabard-Cossa
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2021-8wm8v-v2
 
Category: Catalysis
,
Working Paper
, Title:

Ultrasound and Microwave-assisted Enzymatic Catalysis of Xylitol Monooleates

, Authors: Acácio Raphael Aguiar Moraes, Marcos P. O. Lemos, Alessandra Rodrigues Rufino
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-194cp
 
Category: Catalysis
,
Working Paper
, Title:

Fe(III)-Catalysis in Flow Enables Bimolecular Proton Transfer as an Alternative to Superelectrophiles in Carbonyl-Olefin Metathesis

, Authors: Corinna Schindler, Ashlee Davis, Evan Ferry, Christopher Breen, Jianyu Zhai, Timothy Jamison, Jolene Reid
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-ww2tq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of novel high mannose N-glycan isomers undescribed by current multicellular eukaryotic biosynthetic pathways

, Authors: Chi-Kung Ni, Chia Yen Liew, Hong-Sheng Luo, Ting-Yi Yang, An-Ti Hung, Bryan John Abel Magoling, Charles Pin-Kuang Lai
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-rhv80
 
Category: Materials Chemistry
,
Working Paper
, Title:

Precision synthesis and atomistic analysis of deep blue cubic quantum dots made via self-organization

, Authors: Olivier J. G. L. Chevalier, Takayuki Nakamuro, Wataru Sato, Satoru Miyashita, Takayuki Chiba, Junji Kido, Rui Shang, Eiichi Nakamura
Version undefined posted 03 August 2022
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-3dl97-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Alkynylation of Hydrazides: An Easy Access to Functionalized Azadipeptides

, Authors: Eliott Le Du, Julien Borrel, Jerome Waser
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-j0x08-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nanoporous Au formation on Au substrates via high voltage electrolysis

, Authors: Evelyn Artmann, Lukas Forschner, Konstantin M. Schüttler, Mohammad Al-Shakran, Timo Jacob, Albert K. Engstfeld
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-mx2qd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling the expansion of virtual screening libraries

, Authors: Jiankun Lyu, John Irwin, Brian Shoichet
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-6lv34-v2
 
Category: Materials Science
,
Working Paper
, Title:

Sustainable up-cycling of spent electric vehicle anodes into solution processable graphene nanomaterials

, Authors: Jason Stafford, Emma Kendrick
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-v2svn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Transition-Metal Catalysis via Anion Binding with Chiral Hydrogen-Bond Donors

, Authors: Eric N. Jacobsen, John M. Ovian, Petra Vojackova
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-cllpv
 
Category: Polymer Science
,
Working Paper
, Title:

Lifetime Estimate of Various Polymeric Hybrid Blend Composites Corroborated with their Mechanical Testing, FTIR and Colour Spectroscopy

, Authors: Manoj Praharaj Bhatnagar
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-1nxwb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals using 3D Convolutional Neural Networks

, Authors: Nanqi Bao, Shengli Jiang, Alexander Smith, James Schauer, Manos Mavrikakis, Reid Van Lehn, Victor Zavala, Nicholas Abbott
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-32bnw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antimicrobial Activity of Rhenium Di- and Tricarbonyl Diimine Complexes: Insights on Membrane-Bound S. aureus Proteins Binding

, Authors: Kevin Schindler, Youri Cortat, Miroslava Nedyalkova, Aurélien Crochet, Marco Lattuada, Aleksandar Pavic, Fabio Zobi
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-n2wv4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Elucidation of the O-antigen structure of Escherichia coli O93 and biosynthetic aspects thereof

, Authors: Axel Furevi, Jonas Ståhle, Claudio Muheim, Spyridon Gkotzis, Daniel Daley, Klas Udekwu, Göran Widmalm
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-n7b06
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Ginkgolide C and Formal Synthesis Ginkgolides A and B

, Authors: Louis Barriault, Martin Hébert, Gabriel Bellavance
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-933w5
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Synthetic duocarmycins: structural evolution from SAR to prodrugs and ADCs - a searchable structure/function database

, Authors: Jan Felber, Oliver Thorn-Seshold
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-js7k7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Assessment of the generalization abilities of machine-learning scoring functions for structure-based virtual screening

, Authors: Hui Zhu, Jincai Yang, Niu Huang
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-tcm9v-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

, Authors: Alexandre Dumon, Henry Rzepa, Carla Alamillo-Ferrer, Jordi Bures, Richard Procter, Tom Sheppard, Andrew Whiting
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-hxldq-v3
 
Category: Energy
,
Working Paper
, Title:

Planet compatible pathways for transitioning the chemical industry

, Authors: Fanran Meng, Andreas Wagner, Alexandre B. Kremer, Daisuke Kanazawa, Jane J. Leung, Peter Goult, Min Guan, Sophie Herrmann, Eveline Speelman, Pim Sauter, Shajeeshan Lingeswaran, Martin M. Stuchtey, Katja Hansen, Eric Masanet, André C. Serrenho, Naoko Ishii, Yasunori Kikuchi, Jonathan M. Cullen
Version undefined posted 04 August 2022
Posted
Aug 04, 2022
10.26434/chemrxiv-2022-hx17h-v2
 
Category: Materials Science
,
Review
, Title:

Metal-based conducive nano-inks: A review of synthesis and characterisation techniques

, Authors: Mainak Saha
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-kpf0x
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of a Calcium-Pyrazolonato Complex. Observation of In-Situ Desolvation During MicroElectron Diffraction.

, Authors: Thomas Mies, Christian Schürmann, Sho Ito, Andrew J. P. White, Mark R. Crimmin, Anthony G. M. Barrett
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-q51s2
 
Category: Catalysis
,
Working Paper
, Title:

Non-Covalent Interaction within Catalytic Anionic Donor and Neutral Acceptor to Promote Pd-Catalyzed Distal Site- selective Functionalization of Amines

, Authors: Nupur Goswami, Soumya Kumar Sinha, Partha Mondal, Adhya Suresh, Ayan Datta, Debabrata Maiti
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-4v1l4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoinduced gel–liquid transition of DNA fluid generates remote-controlled nonequilibrium microflow

, Authors: Hirotake Udono, Shin-ichiro M. Nomura, Masahiro Takinoue
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-0n2fm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources

, Authors: Peter V. Coveney, Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-2jdk2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A High-Throughput Platform for Efficient Exploration of Functional polypeptides Chemical Space

, Authors: Guangqi Wu, Haisen Zhou, Jun Zhang, Zi-you Tian, Xingyi Liu, Shuo Wang, Connor Coley, Hua Lu
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-zd9l7-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Breathing porous liquids based on responsive metal-organic framework particles

, Authors: Athanasios Koutsianos, Roman Pallach, Louis Frentzel-Beyme, Chinmoy Das, Michael Paulus, Christian Sternemann, Sebastian Henke
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-hq4fc-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Atomic structural changes in the formation of transition metal tungstates: The role of polyoxometalate structures in material crystallization

, Authors: Susanne Linn Skjærvø, Andy S. Anker, Magnus C. Wied, Emil T. S. Kjær, Mikkel Juelsholt, Troels Lindahl Christiansen, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-456nv
 
Category: Materials Chemistry
,
Working Paper
, Title:

The Role of Ion Solvation in Lithium Mediated Nitrogen Reduction

, Authors: Olivia Westhead, Matthew Spry, Alexander Bagger, Zonghao Shen, Hossein Yadegari, Silvia Favero, Romain Tort, Maria-Magdalena Titirici, Mary P. Ryan, Rhodri Jervis, Ainara Aguadero, Anna Regoutz, Alexis Grimaud, Ifan E.L. Stephens
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-01g9l
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Dense Carbon Films as Model Surfaces to Estimate Electron Transfer Kinetics on Redox Flow Battery Electrodes

, Authors: Charles Wan, Akram Ismail, Alexander Quinn, Yet-Ming Chiang, Fikile Brushett
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-3f18q
 
Category: Catalysis
,
Working Paper
, Title:

Radical Redox Cycloadditions: A General Light-Driven Meth-od for the Synthesis of Saturated Heterocycles

, Authors: Phillip Murray, Isabelle Leibler, Sandrine Hell, Eris Villalona, Abigail Doyle, Robert Knowles
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-4h5kq
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Absence of Relevant Thermal Conversion of Cannabidiol (CBD) to Tetrahydrocannabinol (THC) in E-Cigarette Vapor and Low-THC Cannabis Smoke

, Authors: Pascal Hindelang, Andreas Scharinger, Patricia Golombek, Miriam Laible, Sandra Tamosaite, Stephan G. Walch, Dirk W. Lachenmeier
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-spw0d-v4
 
Category: Catalysis
,
Working Paper
, Title:

Intercepting Hydrogen Evolution with Hydrogen-Atom Transfer: Electron-Initiated Hydrofunctionalization of Alkenes

, Authors: Xiangyu Wu, Cara N. Gannett, Jinjian Liu, Rui Zeng, Luiz F. T. Novaes, Hongsen Wang, Héctor D. Abruña, Song Lin
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-h5j16
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanistic Evidence for a Radical-Radical Recombination Pathway of Flavin-based Photocatalytic Tyrosine Labeling

, Authors: Taylor Hope, Tamara Reyes-Robles, Keun Ah Ryu, Nicole Removski, Jacinthe Maisonneuve, Rob Oslund, Olugbeminiyi Fadeyi, Mathieu Frenette
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-w8xz2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Enabling Wide-Gamut Human-Centric Display Lighting

, Authors: Shruti Hariyani, Xinxin Xing, Mahdi Amachraa, Jiming Bao, Shyue Ping Ong, Jakoah Brgoch
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-kmmkv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

, Authors: Jenke Scheen, Mark Mackey, Julien Michel
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-z4j2p-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photoredox C-H Functionalization Leads the Site-selective Phenylalanine Bioconjugation

, Authors: Chien-Wei Chiang, Yue Weng, Chun-Jen Su, Haoyang Jiang
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-zw1lg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chromium chelated kappa carrageenan and its antibacterial activity

, Authors: Saad Salman
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-tk8x6
 
Category: Catalysis
,
Working Paper
, Title:

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

, Authors: Gregory Collinge, Devyani Sharma, Jean-Sabin McEwen, Mark Saeys
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-5qs3k-v3
 
Category: Energy
,
Working Paper
, Title:

Accelerated Short Circuiting in Anode-Free Solid-State Batteries Driven by Local Lithium Depletion

, Authors: John Lewis, Stephanie Sandoval, Yuhgene Liu, Douglas Nelson, Sun Geun Yoon, Mengkun Tian, Pavel Shevchenko, Matthew McDowell
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-62zdk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Photoinduced Dehydrogenative Borylation via Dihydrogen Bond Bridged Electron Donor and Acceptor Complexes

, Authors: Zhiyong Wang, Jiaxin Chen, Zhenyang Lin, Yangjian QUAN
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-vfwv0
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solvent-induced Inversion of Colloidal Aggregation During Electrophoretic Deposition

, Authors: Justin DeMoulpied, Jessica Killenbeck, Zebulon Schichtl, Babloo Sharma, Susanne Striegler, Robert Coridan
Version undefined posted 05 August 2022
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-dz3j4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD

, Authors: Sirong Lin, Zheng Pei, Bin Zhang, Huili Ma, Wanzhen Liang
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2021-7xc4w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protein control of photochemistry and transient intermediates in phytochromes

, Authors: Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-gp9dm-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Automated pH Adjustment Driven by Robotic Workflows and Active Machine Learning

, Authors: Alexander Pomberger, Nicholas Jose, David Walz, Jens Meissner, Christian Holtze, Matthaeus Kopczynski, Philipp Müller-Bischof, Alexei Lapkin
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-zrm6p
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bistable spin-state switching characteristic of a charge-neutral iron(II) complex

, Authors: Senthil Kumar Kuppusamy, Lea Spieker, Benoît Heinrich, Soma Salamon, Manual Gruber, Heiko Wende, Mario Ruben
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-9mtbs
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A toy model of a catalytic filter in series with a gas sensor

, Authors: Gbenga Fabusola, Gina Noh, Cory Simon
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-dmf19-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Pre-Synthetic Redox Gated Metal-to-Insulator Transition and Photothermoelec-tric Properties in Nickel Tetrathiafulvalene-Tetrathiolate Coordination Polymers

, Authors: Jiaze Xie, Jia-Ahn Pan, Baorui Cheng, Tengzhou Ma, Alexander Filatov, Shrayesh Patel, Jiwoong Park, Dmitri Talapin, John Anderson
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-8p686
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

, Authors: Yunhui Ge, Oliver Melling, Weiming Dong, Jonathan Essex, David Mobley
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-7s8rb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Efforts to Develop a Cost-Effective and Scalable Synthetic Process for Nirmatrelvir

, Authors: Charles S. Shanahan, Appasaheb L. Kadam, Barreddi Chiranjeevi, Aline A. Nunes, Aravindan Jayaraman, Saeed Ahmad, Sarah L. Aleshire, Kai O. Donsbach, B. Frank Gupton, Michel C. Nuckols
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-cn0k1
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Environmental health, racial/ethnic health-disparity, and climate impacts of freight transport in the United States

, Authors: Maninder P. S. Thind, Christopher W. Tessum, Julian D. Marshall
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-7wk0b
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A homoleptic tris(diphosphacyclobutadiene) tripledecker sandwich complex

, Authors: Christian Roedl, Gabriele Hierlmeier, Robert Wolf
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-qkq2w
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and Calculations of Wurtzite Al1−xGdxN Heterostructural Alloys

, Authors: Rebecca W. Smaha, Keisuke Yazawa, Andrew Norman, John S. Mangum, Geoff L. Brennecka, Andriy Zakutayev, Sage R. Bauers, Prashun Gorai, Nancy Haegel
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-k32j0
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Bio-Inspired Synthesis of Peshawaraquinone

, Authors: Huihui Guo, Li Ren, Dai Yuanhao, Rong Zhang, Tian Li, Abdur Rauf, Wenming Zhou, hongdong hao
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-drjln
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Au(I)-Catalyzed Alkoxylation-Induced Double Aldol Condensation Approach to 2,2'-Spirobi[indene] Derivatives

, Authors: Jingfu Zhang, Sen Zhang, Zhixing Ding, Anbin Hou, Jiayue Fu, Hongwei Su, Maosheng Cheng, Bin Lin, Lu Yang, Yongxiang Liu
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-g1n35
 
Category: Catalysis
,
Working Paper
, Title:

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

, Authors: Jiayan Xu, Wenbo Xie, Yulan Han, Peijun Hu
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-mwf0b
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Cellulose dissolution and gelation in NaOH(aq) under controlled CO2 atmosphere: supramolecular structure and flow properties

, Authors: Guillermo Reyes, Alistair W. T. King, Tetyana V. Koso, Paavo A. Penttilä, Harri Kosonen, Orlando J. Rojas
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-pm30k
 
Category: Catalysis
,
Working Paper
, Title:

NO reduction with CO on low-loaded platinum-group metals (Rh, Ru, Pd, Pt, and Ir) atomically dispersed on Ceria

, Authors: Jinshu Tian, Konstantin Khivantsev, Yubing Lu, Sichuang Xue, Zihao Zhang, Janos Szanyi, Yong Wang
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-7999d
 
Category: Catalysis
,
Working Paper
, Title:

Computations Reveal a Crucial Role of an Aromatic Dyad in the Catalytic Function of Plant Cytochrome P450 Mint Superfamily

, Authors: Vandana Kardam, Surajit Kalita, Kshatresh Dubey
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-n0tbf
 
Category: Catalysis
,
Review
, Title:

Strategies for the Enantioselective Synthesis of 2-Isoxazolines and 2-Isoxazolin-5-ones Bearing Fully Substituted Stereocenters

, Authors: Gillian McArthur, Steven Abel, Giulio Volpin, David Barber
Version undefined posted 08 August 2022
Posted
Aug 08, 2022
10.26434/chemrxiv-2022-vqnh5-v2
 
Category: Catalysis
,
Working Paper
, Title:

Nickel N-Heterocyclic Carbene Catalysts for Ester Carbonylation

, Authors: Changho Yoo, Xin Yi See, Shrabanti Bhattacharya, Drew Cunningham, Steven Perri, Nathan West, Dawn Mason, Chris Meade, Jeffrey Cowden, Phillip Turner, Randall Kilgore, Christopher Osborne, Javier Grajeda, Alexander Miller
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-3wlhw
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Comparison of co-refining of fast pyrolysis oil from Salix via catalytic cracking and hydroprocessing

, Authors: Ann-Christine Johansson, Niklas Bergvall, Roger Molinder, Elena Wikberg, Mirva Niinipuu, Linda Sandström
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-p8hg6-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hildebrand-Assessed Margules (HAM) interaction parameter: applications to surfactant and polar oil partition

, Authors: Edgar Acosta
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-v7426
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Colloid filtration theories for fibrous bed coalescer design

, Authors: Opeyemi Ajogbeje, Sujit Bhattacharya, Edgar Acosta
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-20mlx
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Non-aqueous bonding of leuprorelin to Ochratoxin A for solid-phase extraction

, Authors: Naoki Yamato, Noriaki Kumagai, Momoha Okahira, Satoru Kosaka, Shuji Kodama, Ryohei Yamamoto, Atsushi Yamamoto, Koichiro Takao, Masanori Yamamoto
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-3r8q9
 
Category: Materials Science
,
Working Paper
, Title:

A Universal Concept for Bright, Organic Solid State Emitters - Doping of Small Molecule Ionic Isolation Lattices with FRET Acceptors

, Authors: Laura Kacenauskaite, Stine G. Stenspil, Andrew H. Olsson, Amar H. Flood, Bo W. Laursen
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-hgprp
 
Category: Materials Chemistry
,
Working Paper
, Title:

What is the maximum charge uptake of Lindqvist-type polyoxovanadates in organic-inorganic heterostructures?

, Authors: Anastasia Sorokina, Dmitry A. Rydnyk, Kirill Yu. Monakhov, Thomas Heine
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-vkqq9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Facile Deoxygenative Reduction of a Bridging Carbonato Ligand with Silyl and Boryl 4,4’-Bipyridinylidene Reagents

, Authors: Warren Piers, Marissa Clapson, Zachary Dubrawski, Benjamin Gelfand
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-trzlf
 
Category: Catalysis
,
Working Paper
, Title:

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

, Authors: Shalini Yadav, Vandana Kardam, Ankita Tripathi, Shruti T G, Kshatresh Dubey
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-fxm6q
 
Category: Catalysis
,
Working Paper
, Title:

A Statistical Modeling Approach to Catalyst Generality Assessment in Enantioselective Synthesis

, Authors: Junshan Lai, Jiajing Li, Isaiah Betinol, Yutao Kuang, Jolene Reid
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-80fgz
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

, Authors: Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-nr0dm-v2
 
Category: Catalysis
,
Working Paper
, Title:

Large Changes in Hydricity as a Function of Charge and Not Metal in (PNP)M-H (De)hydrogenation Catalysts That Undergo Metal-Ligand Cooperativity

, Authors: Kevin Schlenker, Lillee Casselman, Ryan VanderLinden, Caroline Saouma
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-rp7kd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

β-NiOOH is An Active Electrocatalyst for the Ammonia Oxidation Reaction Predicted by Density Functional Theory

, Authors: Rachelle M. Choueiri, Leanne D. Chen
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-d9l0f
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

“Magic Chloro”: Profound Effects of the Chlorine Atom in Drug Discovery

, Authors: Debora Chiodi, Yoshihiro Ishihara
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-5mbcp
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Evolving Drug Design Methodology: from QSAR to AIDD

, Authors: Jun Xu
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-9fwmg
 
Category: Physical Chemistry
,
Working Paper
, Title:

Modeling vibronic spectra of linear aggregates in MATLAB

, Authors: Pranav Kasetty, DIvij Mishra, Jayashree Nagesh
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-n28t1
 
Category: Catalysis
,
Working Paper
, Title:

Three-center-four-electron halogen bond enables non-metallic complex catalysis for Mukaiyama–Mannich-type reaction

, Authors: Shunya OISHI, Takeshi FUJINAMI, Yu MASUI, Toshiyasu SUZUKI, Masayuki KATO, Naoya OHTSUKA, Norie MOMIYAMA
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-1ljk9-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Powerful avidity with a limited valency for virus-attachment blockers on DC SIGN: Combining chelation and statistical rebinding with structural plasticity of the receptor

, Authors: Vanessa Porkolab, Martin Lepšík, Stefania Ordanini, Alexander St John, Aline Le Roy, Michel Thépaut, Emanuele Paci, Christine Ebel, Anna Bernardi, Franck FIESCHI
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-4n79q-v2
 
Category: Energy
,
Working Paper
, Title:

Hierarchical porosity of hybrid carbon nanomaterials based on a covalent triazine framework for high-performance capacitive energy storage

, Authors: Agnieszka Hryniewicka, Joanna Breczko, Gabriela Siemiaszko, Krzysztof Brzezinski, Anna Ilnicka, Artur Terzyk, Marta Plonska-Brzezinska
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-qpgjj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Artificial Neural Network to Predict Structure-based Protein-protein Free Energy of Binding from Rosetta-calculated Properties

, Authors: Matheus Ferraz, José Neto, Roberto Lins, Erico Teixeira
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-zhd87
 
Category: Physical Chemistry
,
Working Paper
, Title:

A study of Cu-Rh electrodeposition

, Authors: Dimitra Anastasiadou, Jasmijn Janssen, Emiel Hensen, Marta Costa Figueiredo
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-dr5cd
 
Category: Materials Science
,
Working Paper
, Title:

Temperature field evolution and thermal-mechanical interaction induced damage in drilling of thermoplastic CF/PEKK – A comparative study with thermoset CF/epoxy

, Authors: Jia Ge, Ming Luo, Dinghua Zhang, Giuseppe Catalanotti, Brian G. Falzon, John McClelland, Colm Higgins, Yan Jin, Dan Sun
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-6rxx8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

, Authors: Monika Michaelis, Lorenzo Cupellini, Carl Mensch, Carole C. Perry, Massimo Delle Piane, Lucio Colombi Ciacchi
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-6ccfd-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Perturbative expansion of non-orthogonal product approach for charge-transfer states

, Authors: Ilya Glebov, Vladimir Poddubnyy, Daniil Khokhlov
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-9jb6k-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Transmembrane transport of bicarbonate by anion receptors

, Authors: Luis Martínez-Crespo, Hennie Valkenier
Version undefined posted 09 August 2022
Posted
Aug 09, 2022
10.26434/chemrxiv-2022-tt6ww
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Graphite-supported Ptn Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

, Authors: Julen Munarriz, Zisheng Zhang, Philippe Sautet, Anastassia N. Alexandrova
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-b6f3m
 
Category: Catalysis
,
Working Paper
, Title:

2-propanol decomposition at the Co3O4 (001)/H2O Interface: Influence of Temperature, Surface Composition and Electrochemical Environment

, Authors: Amir H. Omranpoor, Tim Kox, Eckhard Spohr, Stephane Kenmoe
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-0z09x-v2
 
Category: Materials Science
,
Working Paper
, Title:

Hematene Nanoflakes: A non-van der Waals material with superior nonlinear optical properties

, Authors: Anandhu T P, Beryl C, Rohith R, Reeta Felscia U, Reji Philip, Sreekanth J Varma
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-fftqk-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Mesoionic Carbene-Pyridine Bidentate Ligand Improves Stability in Electrocatalytic CO2 Reduction by a Molecular Manganese Catalyst

, Authors: Thorsten Scherpf, Cody Carr, Laurie Donnelley, Zachary Dubrawski, Warren Piers, Benjamin Gelfand
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-d6ffg-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Particle or Cluster: On the Atomic Structure of the Seeds Used in Gold Nanoparticle Synthesis

, Authors: Liang Qiao, Nia Pollard, Ravithree Senanayake, Zhi Yang, Minjung Kim, Arzeena Ali, Minh Tam Hoang, Nan Yao, Yimo Han, Rigoberto Hernandez, Andre Clayborne, Matthew Jones
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-r18wr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiscale modelling of phosphate…π contacts in RNA U-turns reveals AMBER force-field deficiencies

, Authors: Klaudia Mráziková, Holger Kruse, Vojtěch Mlýnský, Pascal Auffinger, Jiří Šponer
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-4677k
 
Category: Physical Chemistry
,
Working Paper
, Title:

Conformational dynamics of mCherry variants: a link between sidechain motions and fluorescence brightness

, Authors: Srijit Mukherjee, Premashis Manna, Nancy Douglas, Prem P. Chapagain, Ralph Jimenez
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-4c5q9-v2
 
Category: Materials Science
,
Working Paper
, Title:

Physiochemical Machine Learning Models Predict Operational Lifetimes of CH3NH3PbI3 Perovskite Solar Cells

, Authors: Wiley Dunlap-Shohl, Yuhuan Meng, Preetham Sunkari, David Beck, Marina Meila, Hugh Hillhouse
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-01p42
 
Category: Nanoscience
,
Working Paper
, Title:

Probing the Separation Distance between Biological Nanoparticles and Cell Membranes Mimics Using Neutron Reflectometry with Sub-Nanometer Accuracy

, Authors: Antonius Armanious, Yuri Gerelli, Samantha Micciulla, Hudson Pace, Rebecca Welbourn, Mattias Sjöberg, Björn Agnarsson, Fredrik Höök
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-jbzc5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Ultra-stable metallic freestanding multilayer borophene with elevated work function

, Authors: Bing Zheng, Jing He, Ying Xie, Yin-yin Qian, Jiao Zhang, Zhe Wang, Yi-nan Tang, Li-ying Cui, Yin-mei Wu, Lin Yang, Hai-tao Yu
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-kkm05
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photoprogrammable Circularly Polarized Phosphorescence Switching of Chiral Helical Polyacetylene Thin Films

, Authors: Zizhao Huang, Zhenyi He, Bingbing Ding, He Tian, Xiang Ma
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-4w37d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Copper-Catalyzed Regioselective [4+2] Annulations between Diaryliodonium Salts and Alkynes: Design, Development, and Applications

, Authors: Weilin Wang, Junrui Zhou, Chao Wang, Congdi Zhang, Xiao-Qian Zhang, Youliang Wang
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-7d47x
 
Category: Catalysis
,
Working Paper
, Title:

Catalyst Assisted Selective Vinylation and Methylallylation of Quaternary Carbon Centre by using tert-Butyl Acetate

, Authors: Nirmala Mohanta, Akanksha M. Pandey, Shankhajit Mondal, Gnanaprakasam Boopathy
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-rcvzz
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Spirobicyclo[3.1.0] Terpene from the Investigation of Sesquiter-pene Synthases from Lactarius deliciosus

, Authors: Choon Boon Cheong, Guangrong Peh, Yifeng Wei, Rehka T, Ee Lui Ang, Huimin Zhao, Congqiang Zhang, Yee Hwee Lim
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-15mnl
 
Category: Materials Science
,
Working Paper
, Title:

Understanding water transport through graphene-based nanochannels via experimental control of slip length

, Authors: Xinyue Wen, Tobias Foller, Xiaoheng Jin, Tiziana Musso, Priyank Kumar, Rakesh Joshi
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-b61sx-v3
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

, Authors: Andrew Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Carter, Pratim Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel Crawford, Frank De Proft, John Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter Gill, Paola Gori-Giorgi, Andreas Gorling, TIm Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Jensen, Erin Johnson, Robert Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor Staroverov, Jianwei Sun, Erik Tellgren, David Tozer, Sam Trickey, Carsten Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Wesolowski, Xin Xu, Weitao Yang
Version undefined posted 10 August 2022
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-13j2v-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Biolistic Delivery of MOF-Protected Liposomes

, Authors: Sneha Kumari, Yalini H. Wijesundara, Thomas S. Howlett, Fabian C. Herbert, Arun Raja, Ikeda Trashi, Jashkaran Gadhvi, Nicole J. De Nisco, Jeremiah Gassensmith
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-v1989
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution of a Fe(II)- and α-Ketoglutarate-Dependent Dioxygenase for Site-Selective Azidation of Unactivated Aliphatic C-H Bonds

, Authors: Christian A. Gomez, Dibyendu Mondal, Qian Du, Natalie Chan, Jared C. Lewis
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-ddfzp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Terminal Repeats in Collagen Triple-Helices

, Authors: Yingying Qi, Daoning Zhou, Julian Kessler, Rongmao Qiu, S. Michael Yu, Gang Li, Zhao Qin, Yang Li
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-b39bb
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Unified and Bio-inspired Total Syntheses of Cochlearol B and Ganocins A-C via a Cyclobutane as Overbred Intermedi-ate

, Authors: Zhiyu Gao, Lu Yu, Li Ren, Huachao Wang, Ruizhi Wang, Jin-Ming Gao, Xiao-Song Xue, hongdong hao
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-xxmgl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sulfur- and boron-containing porous donor-acceptor polymers for photocatalytic hydrogen evolution

, Authors: Matthias Trunk, Guiping Li, Hüseyin Küçükkeçeci, David Burmeister, Martin Obermeier, Boubacar Tanda Bonkano, Matthias Schwalbe, Arne Thomas, Michael Bojdys
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2021-q1b4b-v2
 
Category: Catalysis
,
Working Paper
, Title:

Photo-Chlorination of Linear Alkanes with 2-Position Selectivity Using a Metal-Organic Layer Catalyst

, Authors: Huihui Hu, Yuming Su, Xiaoqi Cui, Boxuan Zhao, Jiawei Chen, Suyang Chen, Manting Chen, Haohua Huo, Cheng Wang
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-cw7ng
 
Category: Energy
,
Working Paper
, Title:

Sensitivity analysis methodology for battery degradation models

, Authors: Williams Agyei Appiah, Jonas Busk, Tejs Vegge, Arghya Bhowmik
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-4lhqb-v2
 
Category: Energy
,
Working Paper
, Title:

High Energy Density Picoliter Zn-Air Batteries for Colloidal Robots and State Machines

, Authors: Ge Zhang, Jingfan Yang, David Gonzalez-Medrano, Marc Z. Miskin, Sungyun Yang, Volodymyr B. Koman, Yuwen Zeng, Sylvia Xin Li, Matthias Kuehne, Albert Tianxiang Liu, Allan M. Brooks, Michael S. Strano
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-20jjz-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tyrosine Bioconjugation with Hypervalent Iodine

, Authors: Nina Declas, John R. J. Maynard, Laure Menin, Natalia Gasilova, Sebastian Götze, Jakob L. Sprague, Pierre Stallforth, Stefan Matile, Jerome Waser
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-9cp6g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning for yield prediction for chemical reactions using in situ sensors

, Authors: Joseph Davies, David Pattison, Jonathan Hirst
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-qtncw
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanoelectronics: Flexible Organic Semiconducting Single Crystals for Durable All-Flexible Field-Effect Transistors

, Authors: Ranita Samanta, Susobhan Das, Saikat Mondal, Tamador Alkhidir, Sharmarke Mohamed, Satyaprasad P Senanayak, Chilla Malla Reddy
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-h7s7m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Azide-Masked and Trehalose-based Fluorescence Turn-On Probe for Mycobacteria

, Authors: Sajani Liyanage, N. G. Hasitha Raviranga, Julia Ryan, Scarlet Shell, Olof Ramstrom, Mingdi Yan
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-71n0n
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-release Pentafluorosulfanylation and Tetrafluoro(aryl)sulfanylation of [1.1.1]Propellane: Reactivity and Structural Insight

, Authors: Yannick Kraemer, Clément Ghiazza, Abbey N. Ragan, Shengyang Ni, Sigrid Lutz, James C. Fettinger, Nils Nöthling, Richard Goddard, Josep Cornella, Cody Ross Pitts
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-2qmq3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent and Synergistic Photocatalysis: Hydro- and Oxo-Alkylation of Vinyl Arenes for the Stereoselective Synthesis of Cy-clopentanols via a Formal [4+1]-Annulation of 1,3-Dicarbonyls

, Authors: Narenderreddy Katta, Quan-Qing Zhao, Tirtha Mandal, Oliver Reiser
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-9qsdv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Diverse Reactivity of an Iron–Aluminium Complex with Substituted Pyridines

, Authors: Nikolaus Gorgas, Andrew White, Mark Crimmin
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-vzf0w
 
Category: Energy
,
Working Paper
, Title:

Exclusive Solution Discharge in Li-O2 Batteries?

, Authors: Christian Prehal, Soumyadip Mondal, Ludek Lovicar, Stefan Freunberger
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-6d0l1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

, Authors: Carmen Herrmann, Aida Saghatchi, Vladimiro Mujica, Sumit Naskar
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-vjh5w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Newton-X platform: new software developments for surface hopping and nuclear ensembles

, Authors: Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo Dral, Giovanni Granucci, Fabris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro Jr, Jiri Pittner, Felix Plasser, Eduarda Sangiogo Gil, Lijljana Stojanovic
Version undefined posted 11 August 2022
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-8st2h
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Adsorption Isotherms of Congo red dye on groundnut shell and sorghum husk

, Authors: Kyauta Sunday, Muru Yohanna Nyankwon
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-79hcp
 
Category: Catalysis
,
Working Paper
, Title:

Interfacial connections between organic perovskite/n+ silicon/catalyst that allow integration of solar cell and catalyst for hydrogen evolution from water

, Authors: Hengfei Gu, Fei Zhang, Shinjae Hwang, Anders B. Laursen, Xin Liu, So Yeon Park, Mengjin Yang, Rosemary C. Bramante, Hussein Hijazi, Leila Kasaei, Leonard C. Feldman, Yao-Wen Yeh, Philip E. Batson, Bryon W. Larson, Mengjun Li, Yifei Li, Kai Zhu, Eric Garfunkel, G. Charles Dismukes
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-3t0hc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanoscale chemical imaging of human cell membrane using Tip-enhanced Raman spectroscopy

, Authors: Dušan Mrđenović, Wenjie Ge, Naresh Kumar, Renato Zenobi
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-p9nht
 
Category: Materials Chemistry
,
Working Paper
, Title:

Organic Near Infrared Photothermal Materials with Temperatures up to 450 oC Constructed by Cycloaddition-Retroelectrocyclization Click Reaction

, Authors: Pengbo Han, Guiquan Zhang, He Xu, Rong Hu, Anjun Qin, Ben Zhong Tang
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-xgdnx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Theoretical Study on the Mechanism of Hydrogen Evolution Reaction Catalyzed by Platinum Subnanoclusters

, Authors: Keita Kuge, Kosei Yamauchi, Ken Sakai
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-vnnc7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The Commercial Antibiotics with Inherent Aggregation-Induced Emission Characteristics

, Authors: Bingnan Wang, Lirong Wang, Haozhong Wu, Xiaolin Liu, Jiamiao Zhu, Rong Hu, Dan Ding, Anjun Qin, Ben Zhong Tang
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-45861
 
Category: Nanoscience
,
Working Paper
, Title:

Azide modification of single-walled carbon nanotubes for near-infrared defect photoluminescence by luminescent sp2 defect formation

, Authors: Keita Hayashi, Yoshiaki Niidome, Tamehito Shiga, Boda Yu, Yasuto Nakagawa, Dawid Janas, Tsuyohiko Fujigaya, Tomohiro Shiraki
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-rxgqd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Coarse-grained modelling to predict the packing of porous organic cages

, Authors: Emma Wolpert, Kim Jelfs
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-33x98
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Molecular Capacitors: Accessible 6- and 8-electron Redox Chemistry from Dimeric “Ti(I)” and “Ti(0)” Synthons Support-ed by Imidazolin-2-Iminato Ligands.

, Authors: Alejandra Gomez-Torres, Niki Mavragani, Alejandro Metta-Magana, Muralee Murugesu, Skye Fortier
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-zn3mn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Halogen-Atom Transfer (XAT) by N-heterocyclic carbene boryl radicals for C(sp3)−C(sp3) bond formation

, Authors: Ting Wan, Luca Capaldo, Davide Ravelli, Walter Vitullo, Felix de Zwart, Bas de Bruin, Timothy Noel
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-8j1df
 
Category: Energy
,
Working Paper
, Title:

A Zinc Catalyzed Two-Electron Nickel(IV/II) Redox Couple: New Catholyte Design for Redox Flow Batteries

, Authors: Md. Motiur Mazumder, Niharika Dalpati, P. Raj Pokkuluri, Byron Farnum
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-0b38t
 
Category: Catalysis
,
Working Paper
, Title:

Room Temperature design of Ce(IV)-MOFs: from photocatalytic HER and OER to overall water splitting under simulated sunlight irradiation

, Authors: Shan Dai, Eva Montero-Lanzuela, Antoine Tissot, Hermenegildo Garcia Baldovi, Hermenegildo García, Sergio Navalón, Christian Serre
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-cj953
 
Category: Nanoscience
,
Working Paper
, Title:

Convenient Confinement: Interplay of Solution Conditions and Graphene Oxide Film Structure on Rare Earth Separations

, Authors: Amanda J. Carr, Seung Eun Lee, Raju R. Kumal, Wei Bu, Ahmet Uysal
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-rvxzx
 
Category: Materials Science
,
Working Paper
, Title:

Three-Dimensional Covalent Organic Frameworks with scu Topology

, Authors: Saikat Das, Taishu Sekine, Haruna Mabuchi, Tsukasa Irie, Jin Sakai, Yuichi Negishi
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-2x0p4
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

New Antitumor Organotitanium Complexes with a Pendant Biologically Active Diazo Group

, Authors: Gregory Arzoumanidis
Version undefined posted 12 August 2022
Posted
Aug 12, 2022
10.26434/chemrxiv-2022-j37tb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Structural Verification of an ArI(OTf)2

, Authors: Jason Dutton, Tania _, Lachlan Sharp-Bucknall
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-xlppr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Electron-beam chemistry in graphene - Effect of environmental SEM parameters on patterning and defect engineering

, Authors: Ryan Selhorst, Michael Susner, Ryan Muzzio, I-Hsuan Kao, Jennifer Carpena-Nunez, Ahmad Islam, Jyoti Katoch, Benji Maruyama, Rahul Rao
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-nv2g3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Progress Towards the Syntheses of Bactobolin A and C4-epi-Bactobolin A Using a Sulfamate-Tethered Aza-Wacker Cyclization Strategy

, Authors: SHYAM SATHYAMOORTHI, Someshwar Nagamalla, Joel Mague
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-dh03b-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Suspended phospholipid bilayers: a new biological membrane mimetic

, Authors: Sophie Ayscough, Maximilian Skoda, Luke Clifton, Simon Titmuss
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-250v6-v2
 
Category: Energy
,
Working Paper
, Title:

Design localized high concentration electrolytes via donor number and solubility

, Authors: Juner Chen, Han Zhang, Changming Ke, Shi Liu, Jianhui Wang
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-48s6j
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Systematic exploration of privileged warheads for covalent kinase drug discovery

, Authors: Zheng Zhao, Philip E. Bourne
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-nlb0m
 
Category: Materials Science
,
Working Paper
, Title:

Continuous, Non-Destructive Detection of Microorganism Growth at Buried Interfaces with Vascularized Polymers

, Authors: Brandon Dixon, Chenxi Sui, Anna Briley, Po-Chun Hsu, Caitlin Howell
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-7lt76
 
Category: Organic Chemistry
,
Working Paper
, Title:

Insight into ortho-boronoaldehyde conjugation via a FRET-based reporter assay

, Authors: Nicholas Rose, Eve Tipple, Anais Sanchez, Jason Lynam, Christopher Spicer
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-l269j
 
Category: Nanoscience
,
Working Paper
, Title:

Enabling Solution Processible COFs through Suppression of Precipitation during Solvothermal Synthesis

, Authors: Safiya Khalil, Matthew D. Meyer, Abdullah Alazmi, Mohammad H. K. Samani, Po-Chun Huang, Morgan G. Barnes, Amanda B. Marciel, Rafael Verduzco
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-qzq77
 
Category: Organic Chemistry
,
Working Paper
, Title:

Combining photochemical transformation of pyridinium salt with kinetic enzymatic resolution towards the total synthesis of (-)-agelastatin A

, Authors: Carlos Alberto Mateus Afonso, João Rafael Vale, Milene Fortunato, Késsia Andrade, Filipa Siopa
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-314m3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of an Arenide-Masked Scandium Complex Accom-panied by Reductively Induced C-H Activation

, Authors: Alejandra Gomez-Torres, Alejandro Metta-Magana, Skye Fortier
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-49nzm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improved recovery of captured airborne bacteria and viruses with liquid-coated air filters

, Authors: Daniel P Regan, ChunKi Fong, Avery CS Bond, Claudia Desjardins, Justin Hardcastle, Shao-Hsiang Hung, Andrew P Holmes, Jessica D Schiffman, Melissa S Maginnis, Caitlin Howell
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-9lc2p
 
Category: Catalysis
,
Working Paper
, Title:

Boosting CO2-to-CO Evolution Using a Bimetallic Diketopyrrolopyrrole Tethered Rhenium Bipyridine Catalyst

, Authors: Cody Carr, Joshua Koenig, Michael Grant, Warren Piers, Gregory Welch
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-3zxps
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited.

, Authors: Harry Nash, Robert Shaw, Grant Hill
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-24svz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

, Authors: Mackenzie Taylor, Haibo Yu, Junming Ho
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-qzpv9
 
Category: Materials Chemistry
,
Working Paper
, Title:

DeepStruc: Towards structure solution from pair distribution function data using deep generative models

, Authors: Emil Thyge Skanning Kjær, Andy Sode Anker, Marcus Nørgaard Weng, Simon J. L. Billinge, Raghavendra Selvan, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-0zrdl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modeling ionic conductivity and activation energy in garnet-structured solid electrolytes: the role of composition, grain boundaries and processing

, Authors: Natalia Kireeva, Aslan Yu. Tsivadze, Vladislav S. Pervov
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-05mz4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Heteroatom-Doped [4]Triangulene: Facile Synthesis and Two-Dimensional On-Surface Self-Assemblies

, Authors: Cheng Chen, Jiayi Lu, Yang Lv, Yuyi Yan, Qiang Sun, Akimitsu Narita, Klaus Müllen, Xiao-Ye Wang
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-9f544
 
Category: Materials Chemistry
,
Working Paper
, Title:

Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals

, Authors: Michael Y. Toriyama, Adam N. Carranco, G. Jeffrey Snyder, Prashun Gorai
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-rm5ll
 
Category: Energy
,
Working Paper
, Title:

Understanding Mechanisms of All-solid-state Lithium-Sulfur Batteries through Operando Raman and Ex-situ XAS Studying

, Authors: Xiao Sun, Daxian Cao, Seong-Min Bak, Tongtai Ji, Yonghua Du, Michael Geiwitz, Kenneth Burch, Hongli Zhu
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-vk5lb
 
Category: Materials Science
,
Working Paper
, Title:

Si-based Composite Anode for Li-ion Batteries with Enhanced Cycle Stability via Doping Cu3Si Phase Achieved by Modified Coating of PDA

, Authors: Xingyu_Polyu Zhang, Ying Li, Tianye Zheng, Ruitao Zhou, Kwok Ho Lam
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-bcnf9-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

One-dimensional fragments of fullerene C60 that exhibit robustness toward multi-electron reduction and pronounced light absorption

, Authors: Masahiro Hayakawa, Naoyuki Sunayama, Shu I. Takagi, Asuka Tamaki, Shigehiro Yamaguchi, Aiko Fukazawa
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-9w59c
 
Category: Polymer Science
,
Working Paper
, Title:

Polyureas as SEI-forming Additives for Li Metal Anodes

, Authors: Ronja Haas, Luca Kaufer, Chang Gao, Angus McLuskie, Gavin Peters, Amit Kumar, Daniel Schröder
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-ll9p1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

On the Mercuration, Palladation, Transmetalation and Direct Auration of a C^N^C Pincer Ligand

, Authors: Alice Jane McEllin, Adrian Whitwood, Jason Lynam, Duncan Bruce
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-fcckm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Collective Total Syntheses of Benzo[c]phenanthridine Alkaloids via A Sequential Transition Metal-Catalyzed Pot-Economy Approach

, Authors: Jiayue Fu, Bingbing Li, Xinxiu Wang, He Wang, Minghui Deng, Huali Yang, Bin Lin, Maosheng Cheng, Lu Yang, Yongxiang Liu
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-czbmx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Photoactive surfactant semiconductors characterized by a dissociative identity disorder integrated into the membranes of living cells as trojan horses for on-demand and spatial regulation of oxidative stress.

, Authors: Marian Jaschke, Masina Plenge, Marius Kunkel, Tina Lehrich, Julia Schmidt, Kilian Stöckemann, Dag Heinemann, Stephan Siroky, Anaclet Ngezahay, Sebastian Polarz
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-587qb
 
Category: Energy
,
Working Paper
, Title:

Revisiting phase transformation mechanisms in LiNi0.5Mn1.5O4 high voltage cathodes with operando microdiffraction

, Authors: Isaac Martens, Nikita Vostrov, Marta Mirolo, Mattia Colalongo, Peter Kus, Marie-Ingrid Richard, Lianzhou Wang, Xiaobo Zhu, Tobias U. Schulli, Jakub Drnec
Version undefined posted 16 August 2022
Posted
Aug 16, 2022
10.26434/chemrxiv-2022-hk6p7
 
Category: Catalysis
,
Working Paper
, Title:

A Multi-Objective Active Learning Platform and Web App for Reaction Optimization

, Authors: Jose Garrido Torres, Sii Hong Lau, Pranay Anchuri, Jason Stevens, Jose Tabora, Jun Li, Alina Borovika, Ryan Adams, Abigail Doyle
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-cljcp
 
Category: Materials Science
,
Working Paper
, Title:

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

, Authors: Chang Jie Leong, Kai Yuan Andre Low, Jose Recatala-Gomez, Pablo Quijano Velasco, Eleonore Vissol-Gaudin, Jin Da Tan, Balamurugan Ramalingam, Riko I Made, Shreyas Dinesh Pethe, Saumya Sebastian, Yee-Fun Lim, Zi Hui Jonathan Khoo, Yang Bai, Jayce Jian Wei Cheng, Kedar Hippalgaonkar
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-prrfh-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Modular Polymer for Nanoparticle Supports

, Authors: Maximilian Bailey, Tobias Gmür, Fabio Grillo, Lucio Isa
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-1js1h
 
Category: Polymer Science
,
Working Paper
, Title:

Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study

, Authors: Jian Jiang, Leying Qing
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-jq8jx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

, Authors: Andrew Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-gw1n3-v2
 
Category: Catalysis
,
Review
, Title:

Spin-control in electrocatalysis for clean energy

, Authors: Yunchang Liang, Martina Lihter, Magalí Lingenfelder
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-1v00r
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The characteristic curvature (Cc) definition and its use in assessing Cc for single ionic surfactants

, Authors: Zhuotao Leng, Edgar Acosta
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-5v7rt
 
Category: Energy
,
Working Paper
, Title:

A Search for New Back Contacts for CdTe Solar Cells

, Authors: Prashun Gorai, Dmitry Krasikov, Sachit Grover, Gang Xiong, Wyatt K. Metzger, Vladan Stevanovic
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-lpb63
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synthesis of Fluorescent Carbon Nanoparticles by Dispersion Polymerization of Acetylene

, Authors: Vijay K. Jayswal, Anna M. Ritcey, Jean-Francois Morin
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-fwh4p
 
Category: Chemical Education
,
Working Paper
, Title:

Inter-Twine-d: Combining Organic Chemistry Laboratory and Choose-Your-Own-Adventure Games

, Authors: Shannon J. Saluga, Hannah Peacock, Daniel D. Seith, Casadora C. A. Boone, Yasamin Fazeli, Rebecca Mai Huynh, Jinyu Luo, Zane Naghi, Renée Link
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-r7zvn
 
Category: Catalysis
,
Working Paper
, Title:

Dual-Pathway Polyolefin Upcycling over an Unexpectedly Bifunctional Low-Loading Ru/TiO2-Anatase Catalyst

, Authors: Linxiao Chen, Julia D. Moreira, Laura C. Meyer, Oliver Y. Gutierrez, Janos Szanyi
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-r4km5
 
Category: Nanoscience
,
Working Paper
, Title:

Visualizing Formation of High Entropy Alloy Nanoparticles by Aggregation of Amorphous Metal Cluster Intermediates

, Authors: Jiayue Sun, Asher Leff, Yue Li, Taylor Woehl
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-zlr65
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solvent accessible surface area-assessed molecular basis of osmolyte-induced protein stability

, Authors: Shampa Raghunathan
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-51wrg
 
Category: Physical Chemistry
,
Working Paper
, Title:

A green and scalable electrochemical route for cost-effective mass production of MXenes

, Authors: Zimo Huang, Jiadong Qin, Yuxuan Zhu, Kelin He, Hao Chen, Hui Ying Hoh, Munkhbayar Batmunkh, Tania Benedetti, Qitao Zhang, Chenliang Su, Shanqing Zhang, Yu Lin Zhong
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-kxr24-v2
 
Category: Catalysis
,
Working Paper
, Title:

Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

, Authors: Warispreet Singh, Sonia F Santos, Shalini Yadav, Gary Black, Vera Krewald, Kshatresh Dubey
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-25g47
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dioxygen Splitting by a Tantalum(V) Complex Ligated by a Rigid, Redox Non-innocent Pincer Ligand

, Authors: Jack Underhill, Eric S. Yang, Till Schmidt-Räntsch, William K. Myers, Jose M. Goicoechea, Josh Abbenseth
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-dbd8s
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico Investigation of phytochemicals from common medicinal plants as potential inhibitor of SARS-CoV-2

, Authors: Rajbir Kaur, Manpreet Kaur, Amanpreet Kaur, Harjinder Singh
Version undefined posted 17 August 2022
Posted
Aug 17, 2022
10.26434/chemrxiv-2022-bt3p4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Electrochemical Detection of Levodopa using Polyaniline-Modified Screen-Printed Electrodes for the Improved Management of Parkinson's Disease

, Authors: Henrique Noguchi, Sarbjeet Kaur, Luiza Krettli, Pankaj Singla, Jake McClements, Helena Snyder, Robert Crapnell, Craig Banks, Katarina Novakovic, Inderpreet Kaur, Jonas Gruber, James Dawson, Marloes Peeters
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-3vwp3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facial Access to 2,2-Difluoro-2,3-dihydrofuran Skeleton without Extra Additive: DMF-Promoted Difluorocarbene Formation of ClCF2CO2Na

, Authors: Zunsheng Chen, Xin Xie, Weiming Chen, Nianhua Luo, Xiaoning Li, Fuchao Yu, Jiuzhong Huang
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-hjbwg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Identification of an endocyclic “structural pin” interaction and its significance for conformational control of macrocyclic scaffolds

, Authors: Andrei Yudin, Solomon Appavoo, Christiaan van Campenhout, Heller Nicholas
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-gfsfj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The discovery of high affinity and metabolically stable allosteric cyclin-dependent kinase 2 (CDK2) inhibitors from screening through lead optimization

, Authors: Erik B. Faber, Nan Wang, Kristen John, Luxin Sun, David Burban, Henry L. Wong, Rawle Francis, Defeng Tian, Kwon H. Hong, An Yang, Liming Wang, Mazen Elsaid, Hira Khalid, Nicholas Levinson, Ernst Schönbrunn, Jon E. Hawkinson, Gunda Georg
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-4h8lf-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Charge transport across dynamic covalent chemical bridges

, Authors: Zelin Miao, Timothy Quainoo, Thomas Czyszczon-Burton, Nils Rotthowe, Joseph Parr, Zhen-Fei Liu, Michael Inkpen
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-864dg-v2
 
Category: Materials Science
,
Review
, Title:

On the definition of chirality and enantioselective fields

, Authors: Hiroshi Yamamoto, Jun-ichiro Kishine, Hiroaki Kusunose
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-4g18f-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

DNA-Assisted Selective Electrofusion (DASE) of Escherichia coli and Giant Lipid Vesicles

, Authors: Sho Takamori, Pietro Cicuta, Shoji Takeuchi, Lorenzo Di Michele
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-kmmbk-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cut-and-Pasting Ligands: The Structure/Function Relationships of a Thermally Robust Mo(VI) Precursor

, Authors: Michael Land, Dexter Dimova, Katherine Robertson, Seán Barry
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-d8gfc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemically-Mediated Polymerization of Molecular Furan and Pyridine: Synthesis of Nanothreads at Reduced Pressures

, Authors: Shalisa Oburn, Steven Huss, Jordan Cox, Margaret Gerthoffer, Sikai Wu, Arani Biswas, Morgan Murphy, Vincent Crespi, John Badding, Steven Lopez, Elizabeth Elacqua
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-qzvh2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A stable α-lactam reagent for bioconjugation and proteomic profiling

, Authors: Alejandro Mahía, Anders Kiib, Marija Nisavic, Johan Palmfeldt, Thomas Poulsen
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-p4wtd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ritonavir Form III: A New Polymorph After 24 Years

, Authors: GEOFF ZHANG, Xin Yao, Rodger Henry
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-35fwp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Human Activities Shape the Indoor Volatile Chemistry

, Authors: Alexander Aksenov, Jeremy Koelmel, Elizabeth Lin, Alexey Melnik, Marina Vance, Delphine Farmer, Pieter Dorrestein, Krystal Pollitt
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-0c1sb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Repurposing of drugs for combined treatment of COVID 19 cytokine storm using machine learning

, Authors: Igor Tsigelny, Maanaskumar Gantla, Valentina Kouznetsova
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-1669h
 
Category: Nanoscience
,
Working Paper
, Title:

An Accelerated Method for Investigating Spectral Properties of Dynamically Evolving Nanostructures

, Authors: Leroy Cronin, Yibin Jiang, Abhishek Sharma
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-gl3m4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multiphasic growth dynamics of nanoparticle ensembles

, Authors: Ji-Hyun Kim, Joodeok Kim, Byung Hyo Kim, Sanggeun Song, Hoje Chun, Hyesung Choi, Jae Won Jung, Youngju Sohn, Junhyeok Jeong, Kunwoo Park, Sungho Jeon, Byungchan Han, Won Chul Lee, Jingyu Kang, Minho Lee, Taeghwan Hyeon, Jaeyoung Sung, Jungwon Park
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-wt6p9
 
Category: Catalysis
,
Working Paper
, Title:

Reversing the enantioselectivity of enzymatic carbene N–H insertion through mechanism-guided protein engineering

, Authors: Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs
Version undefined posted 18 August 2022
Posted
Aug 18, 2022
10.26434/chemrxiv-2022-f02xh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast photophysical studies of sulfonated polyaniline in aqueous medium by femtosecond transient absorption spectroscopy

, Authors: Rijia Khatun, Koushik Majhi, Subrata Sinha
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-zp30w
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Targeted AURKA degradation: towards new therapeutic agents for neuroblastoma

, Authors: Muhammad Rishfi, Simon Krols, Fien Martens, Ellen Sanders, Aline Eggermont, Fanny De Vloed, Joshua Robert Goulding, Martijn Risseeuw, Jan Molenaar, Frank Speleman, Bram De wilde, Serge Van Calenbergh, Kaat Durinck
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-c7lzr
 
Category: Energy
,
Working Paper
, Title:

Direct Observation of Dynamic Lithium Diffusion Behaviour in Nickel-Rich, LiNi0.8Mn0.1Co0.1O2 (NMC811) Cathodes using Operando Muon Spectroscopy

, Authors: Innes McClelland, Samuel G. Booth, Nirmalesh N. Anthonisamy, Laurence A. Middlemiss, Gabriel E. Pérez, Edmund J. Cussen, Peter J. Baker, Serena A. Cussen
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-l68hs
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electric Fields and Charge Separation for Solid Oxide Fuel Cell Electrodes

, Authors: Nicholas Williams, Ieuan Seymour, Dimitrios Fraggedakis, Stephen Skinner
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-p01z2-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

High-Pressure promoted Nazarov-like electrocyclization enables access to trans-4,5-Diamino-Cyclopent-2-enones bearing Electron-Poor Anilines

, Authors: Carlos Alberto Mateus Afonso, Lídia Cavaca, João Ravasco, Rafael Gomes
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-bgcqd
 
Category: Nanoscience
,
Working Paper
, Title:

Backward Elimination: A Strategy for High-Entropy Alloy Catalyst Discovery

, Authors: Vladislav Mints, Jack Kirk Pedersen, Gustav Karl Henrik Wiberg, Jan Rossmeisl, Matthias Arenz
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-78s83
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrochemical exfoliation of two-dimensional siligene SixGey; material characterization and perspectives for lithium-ion storage

, Authors: Evgeniya Kovalska, Bing Wu, Liping Liao, Vlastimil Mazanek, Ivo Marek, Luc Lajaunie, Zdenek Sofer
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-pt6xb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity of fatty acid biosynthesis initiating ketosynthase FabH with acetyl/malonyl-oxa/aza(dethia)CoAs

, Authors: Trevor Boram, Aaron Benjamin, Amanda Silva de Sousa, Lee Stunkard, Taylor Stewart, Timothy Adams, Nicholas Craft, Kevin Velázquez-Marrero, Jianheng Ling, Jaelen Nice, Jeremy Lohman
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-ww1zq
 
Category: Catalysis
,
Working Paper
, Title:

Oxygen Evolution Activity of Amorphous Cobalt Oxyhydroxides: Interconnecting Precatalyst Reconstruction, Long Range Order, Buffer-Binding, Morphology, Mass Transport, and Operation Temperature

, Authors: J. Niklas Hausmann, Stefan Mebs, Holger Dau, Matthias Driess, Prashanth W. Menezes
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-grx7r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhanced structural control of soft-templated mesoporous inorganic thin films by inert processing conditions

, Authors: Maximiliano Jara Fornerod, Alberto Alvarez-Fernandez, Eric Williams, Maximilian W. A. Skoda, Beatriz Prieto-Simon, Nicolas H. Voelcker, Morgan Stefik, Marc-Olivier Coppens, Stefan Guldin
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-c0plp-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Radical-Polar Crossover Catalysis with a d0 Metal Enabled by a Redox-Active Ligand

, Authors: Joshua Gavin, Roman Belli, Courtney Roberts
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-7hq66
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solution-Phase Synthesis of the Chalcogenide Perovskite Barium Zirconium Sulfide as Colloidal Nanomaterials

, Authors: Daniel Zilevu, Omri Parks, Sidney Creutz
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-fzj5w-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Edge-to-Center Propagation of Photochemical Reaction during Single-Crystal-to-Single-Crystal Photomechanical Transformation of 2,5-Distyrylpyrazine Crystals

, Authors: Kohei Morimoto, Daichi Kitagawa, Hikaru Sotome, Syoji Ito, Hiroshi Miyasaka, Seiya Kobatake
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-731c3-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evidence for multiple binding modes in the initial contact between SARS-CoV-2 spike S1 protein and cell surface glycans

, Authors: Michela Parafioriti, Minghong Ni, Maurice Petitou, Courtney J. Mycroft-West, Timothy R. Rudd, Neha S. Gandhi, Vito Ferro, Jeremy E. Turnbull, Marcelo A. Lima, Mark A. Skidmore, David G. Fernig, Edwin A. Yates, Antonella Bisio, Marco Guerrini, Stefano Elli
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-21brb-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Design of supramolecular hybrid nanomaterials comprising peptide-based supramolecular nanofibers and in situ generated DNA nanoflowers through rolling circle amplification

, Authors: Shintaro Sugiura, Yuki Shintani, Daisuke Mori, Sayuri L. Higashi, Aya Shibata, Yoshiaki Kitamura, Shin-ichiro Kawano, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Masato Ikeda
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-rnvb4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

, Authors: Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-wt440-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Analysis of Near Infrared-Emitting Bimolecular Excited States in Platinum(II) Complexes with Simple Computational Tools

, Authors: Piotr Pander
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-xdlsk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cu-Mediated Thianthrenation and Phenoxathiination of Arylborons

, Authors: Xiao-Yue Chen, Yichen Wu, Jia-Hui Bai, Yin-Long Guo, Peng Wang
Version undefined posted 19 August 2022
Posted
Aug 19, 2022
10.26434/chemrxiv-2022-4jd98
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer sequencing via unsupervised learning of pyrolysis-mass spectra

, Authors: Yusuke Hibi, Shiho Uesaka, Masanobu Naito
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-mw76d-v2
 
Category: Organic Chemistry
,
Review
, Title:

Synthesis of mono-fluoromethyl 6,5-heteroaromatic bicycles using 1,3-difluoroacetone as a cyclising reagent

, Authors: Longbin Liu, Brett Cosgrove, Cole Clissold, Karine Malagu, Mark Chambers, Celia Dominguez
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-c03kc-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Isolation and Catalytic Reactivity of Mononuclear Palladium(I) Complexes

, Authors: Giang N. Tran, Bailey S. Bouley, Liviu M. Mirica
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-9c7kg-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Amphiphilic Stilbene Derivatives Attenuate the Neurotoxicity of Soluble Aβ42 Oligomers by Controlling Their Interactions with Cell Membranes

, Authors: Liviu M. Mirica
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-10pdn-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Evolution of the oxygen vacancy order during oxidation and reduction of SrFeOx followed by in situ 3D electron diffraction

, Authors: Maria Batuk, Daphne Vandemeulebroucke, Monica Ceretti, Werner Paulus, Joke Hadermann
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-gn3fm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Characterization of Paramagnetic States in an Organometallic Nickel Hydrogen Evolution Electrocatalyst

, Authors: Liviu M. Mirica, Sagnik Chakrabarti, Soumalya Sinha, Giang N. Tran, Hanah Na
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2021-1208w-v3
 
Category: Catalysis
,
Working Paper
, Title:

Facilitating Hydrogen Dissociation over Dilute Nanoporous Ti-Cu Catalysts

, Authors: Jennifer Lee, Zhen Qi, Alexandre Foucher, Hio Tong Ngan, Kevin Dennis, Jun Cui, Ilia Sadykov, Ethan Crumlin, Philippe Sautet, Eric Stach, Cynthia Friend, Robert Madix, Juergen Biener
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-27z1j-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Radical ring-opening polymerization of sustainably-derived thionoisochromanone

, Authors: Emily Prebihalo, Anna Luke, Yernaidu Reddi, Christopher LaSalle, Vijay Shah, Christopher Cramer, Theresa Reineke
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-rgl2d
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Engineering of Fluoroether Electrolytes for Lithium Metal Batteries

, Authors: Yuxi Chen, Elizabeth Lee, Phwey Gil, Peiyuan Ma, Chibueze Amanchukwu, Juan de Pablo
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-1v9v6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereospecific Acylative Suzuki-Miyaura Cross-Coupling: A General Access to Optically Active α-Aryl Carbonyl Compounds

, Authors: Byeongdo Roh, Abdikani Omar Farah, Beomsu Kim, Taisiia Feoktistova, Finn Moeller, Paul Ha-Yeon Cheong, Hong Geun Lee
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-x7ggk-v2
 
Category: Catalysis
,
Working Paper
, Title:

CO2 hydrogenation to methanol over zeolite-encaged mononuclear copper centers

, Authors: Yuchao Chai, Bin Qin, Bonan Li, Guangjun Wu, Weili Dai, Naijia Guan, Landong Li
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-w69zl
 
Category: Materials Science
,
Working Paper
, Title:

Linker-templated structure tuning of optical response in plasmonic nanoparticle gels

, Authors: Murari Singh, Zachary M. Sherman, Delia J. Milliron, Thomas M. Truskett
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-fvcnb
 
Category: Chemical Education
,
Working Paper
, Title:

From Battery Manufacturing to Smart Grids: Towards a Metaverse for the Energy Sciences

, Authors: Alejandro A. Franco, Emilie Loup-Escande, Goran Loiseaux, Jean-Noël Chotard, Diana Zapata-Dominguez, Jan Ciger, Aubin Leclere, Lucie Denisart, Romain Lelong
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-cr93p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Divalent 2-(4-Hydroxyphenyl)benzothiazole Bifunctional Chelators for 64Cu PET Imaging in Alzheimer’s Disease

, Authors: Liviu Mirica, Karna Terpstra, Yujue Wang, Truc Huynh, Nilantha Bandara, Hong Jun Cho, Buck Rogers
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-06vz9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interpretable Machine Learning of Two-Photon Absorption

, Authors: Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-l1r9s-v2
 
Category: Materials Science
,
Working Paper
, Title:

Poly(butylene-succinate)-based blends with enhanced oxygen permeability

, Authors: Nina Kantor-Malujdy, Sandra Skowron, Beata Michalkiewicz, Miroslawa El Fray
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-wh9nz-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Origin of Magnetic Anisotropy in Nickelocene Molecular Magnet and Resilience of its Magnetic Behavior

, Authors: Maristella Alessio, Saikiran Kotaru, Goran Giudetti, Anna I. Krylov
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-dqprx
 
Category: Materials Science
,
Working Paper
, Title:

Carbodiimide-fueled assembly of π-conjugated peptides regulated by electrostatic interactions

, Authors: Zefan Yao, Yuyao Kuang, Phillip Kohl, Youli Li, Herdeline Ann Ardoña
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-gztrv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Trifluoromethyl-Directed 1,2-Trans Glycosylation

, Authors: Jordi Mestre, Isabel Bascuas, Miguel Bernús, Sergio Castillón, Omar Boutureira
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-vd4dt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Dissecting Conjugation and Electronic Effects in the Linear and Non-Linear Optical Properties of Rhenium(I) Carbonyl Complexes

, Authors: Ricardo Fernández-Terán, Estefanía Sucre-Rosales, Lorenzo Echevarria, Florencio Hernández
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-r76xj-v2
 
Category: Catalysis
,
Review
, Title:

Preferred Experimental Practices for Photocatalytic Nitrogen Fixation

, Authors: Po-Wei Huang, Marta Hatzell
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-0chcd
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mechanochemical Protocol Facilitates the Generation of Arylmanganese Nucleophiles from Unactivated Manganese Metal

, Authors: Rina Takahashi, Pan Gao, Koji Kubota, Hajime Ito
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-48bnj
 
Category: Energy
,
Working Paper
, Title:

Performance of NHPI-Zinc Battery in Electrolyte with Different Acidities

, Authors: Shengnan Di
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-qkwcm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Neither too little nor too much: finding the ideal proportion of excipients

, Authors: Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Márcia Cristina Breitkreitz, Eneida de Paula, Heloisa Nunes Bordallo
Version undefined posted 22 August 2022
Posted
Aug 22, 2022
10.26434/chemrxiv-2022-nq1wn-v2
 
Category: Energy
,
Working Paper
, Title:

A Transient Pseudo-capacitor Using a Bioderived Ionic Liquid with Na ions

, Authors: Shunsuke Yamada
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-m778f
 
Category: Physical Chemistry
,
Review
, Title:

Searching for correlations between geometric and spectroscopic parameters of intramolecular hydrogen bonds in porphyrin-like macrocycles

, Authors: Sylwester Gawinkowski, Om Prakash
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-lm0mw-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-fuelled primitive replication and selection in evolvable biomimetic chemical networks

, Authors: Éva Bartus, Attila Tököli, Beáta Mag, Áron Bajcsi, Gábor Kecskeméti, Edit Wéber, Zoltán Kele, Gabriel Fenteany, Tamás A. Martinek
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2021-3dnjt-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

, Authors: Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-m9fr1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bioinspired gradient stretchable aerogels for ultrabroad-response-range wearable pressure sensors

, Authors: Xiaoyu Zhang, Zhenyu Hu, Xing Liang, Qi Sun, Jia Huang, Guoqing Zu
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-jkzp3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cu(I)/Cu(II) Creutz-Taube Mixed-Valence 2D Coordination Polymers

, Authors: Ning Li, Gang Wu, Shibo Xi, Fengxia Wei, Ming Lin, Jinjun Qiu, Jin-Cheng Zheng, Jiabao Yi, Debbie Hwee Leng Seng, Coryl Jing Jun Lee, D. V. Maheswar Repaka, Xiaoming Liu, Zicong Marvin Wong, Qiang Zhu, He-Kuan Luo, Shuo-Wang Yang
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-c5222
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thirteen-Step Chemoenzymatic Synthesis of Gedunin

, Authors: Jian Li, Fang Chen, Hans Renata
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-tqvbw
 
Category: Catalysis
,
Working Paper
, Title:

Computational Design of Main-Group Catalysts for Low-Temperature Methane Combustion by Ozone

, Authors: Shunsaku Yasumura, Kenichiro Saita, Takumi Miyakage, Kenichi Kon, Takashi Toyao, Zen Maeno, Tetsuya Taketsugu, Ken-ichi Shimizu
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-w9fjz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Selectivity and stability of N-terminal targeting protein modification chemistries

, Authors: Lydia Barber, Nicholas Yates, Martin Fascione, Alison Parkin, Glyn Hemsworth, Paul Genever, Christopher Spicer
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-fg6j8
 
Category: Catalysis
,
Review
, Title:

Shape and stability matter: enhanced catalytic reactions via sol-gel entrapped catalysts

, Authors: Rosaria Ciriminna, Mario Pagliaro
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-v1bvb
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Stereodivergent Approach to the Synthesis of gem-Diborylcyclopropanes

, Authors: Nicole Hanania, Molhm Nassir, Nadim Eghbarieh, Ahmad Masarwa
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-cg7lm-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The Effect of Fibrous Tows and Weave Pattern on Carbon Cloths as Electrodes in Redox Flow Batteries

, Authors: Kevin Tenny, Yet-Ming Chiang, Fikile Brushett
Version undefined posted 23 August 2022
Posted
Aug 23, 2022
10.26434/chemrxiv-2022-nz9kt-v2
 
Category: Organic Chemistry
,
Review
, Title:

Synthesis of Some Heterocyclic Compounds Using Cyanoacetohydrazide as Versatile Precursor

, Authors: Marwa Fouad, Yehia Allam
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-rlw12
 
Category: Catalysis
,
Working Paper
, Title:

Site Selective Nucleophilic Aromatic Substitutions of Azole-Ligated Diaryliodonium Salts

, Authors: Yulia A. Vlasenko, Thomas J. Kuczmera, Nikita S. Antonkin, Pavel S. Postnikov, Boris J. Nachtsheim
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-qmknd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Ring Editing: Access to Privileged 1,2,5-Thiadiazole Scaffolds via Efficient Carbon Excision from Thiadiazines Under Ambient, Aerobic Conditions

, Authors: Emmanouil Broumidis, Christopher G. Thomson, Brendan Gallagher, Lia Sotorríos, Kenneth G. McKendrick, Stuart A. Macgregor, Martin J. Paterson, Janet E. Lovett, Gareth O. Lloyd, Georgina M. Rosair, Andreas S. Kalogirou, Panayiotis A. Koutentis, Filipe Vilela
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-sqj97
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Two Theorems and Important Insight on How the Preferred Mechanism of Free Radical Scavenging Cannot Be Settled

, Authors: Ioan Baldea
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-grzz3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Spatiotemporal Design of the Metal-Organic Framework DUT-8(M)

, Authors: Hiroki Miura, Volodymyr Bon, Irena Senkovska, Sebastian Ehrling, Nadine Bönisch, Gerrit Mäder, Stefan Grünzner, Azat Khadiev, Dmitri Novikov, Kartik Maity, Andreas Richter, Stefan Kaskel
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-j8hn7
 
Category: Materials Chemistry
,
Working Paper
, Title:

Uncertainty Informed Screening for Safer Solvents used in the Synthesis of Perovskite Based Solar Cells via Machine Learning

, Authors: Deepesh Giri, Arpan Mukherjee, Krishna Rajan
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-zjzb2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

On the Fly Determination of the Substrate Activation in Hydrolases Using a Neural Network

, Authors: Maria Khrenova, Alexandra Krivitskaya, Alexander Nemukhin
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-gxbbk
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)

, Authors: Hyuna Kwon, Zulfikhar Ali, Bryan Wong
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-q4jw7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Untargeted metabolomics based prediction of therapeutic potential for apigenin and chrysin

, Authors: Cole Cochran, Katelyn Martin, Daniel Rafferty, Jennifer Choi, Angela Leontyev, Akanksh Shetty, Sonali Kurup, Prasanth Puthanveetil
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-w800h
 
Category: Materials Chemistry
,
Working Paper
, Title:

A universal synthesis protocol for tuneable metal-organic framework nanohybrid

, Authors: Wei Zhang, Michael Bojdys, Nicola Pinna
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-gl2gt
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Stability of Thiolate Self-Assembled Monolayers on Au, Pt, and Cu

, Authors: Nathanael Ramos, J. Will Medlin, Adam Holewinski
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-dt7dk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery, structure, and mechanism of a class II sesquiterpene cyclase

, Authors: Xingming Pan, Wenyu Du, Xiaowei Zhang, Xiaoxu Lin, Fang-Ru Li, Qian Yang, Hang Wang, Jeffrey D. Rudolf, Bo Zhang, Liao-Bin Dong
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-xxfqd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Viral infection and immunity view of SARS-CoV-2 using RBD-assembled DNA Soccer-ball Framework

, Authors: Jialu Zhang, Yunyun Xu, Mingying Chen, Yihao Huang, Ting Song, Chaoyong Yang, Yang Yang, Yanling Song
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-wwxr7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum circuit learning as a potential algorithm to predict experimental chemical properties

, Authors: Kan Hatakeyama-Sato, Yasuhiko Igarashi, Takahiro Kashikawa, Koichi Kimura, Kenichi Oyaizu
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-cz7wr-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

How Nature makes O2: an electronic level mechanism for water oxidation in photosynthesis.

, Authors: Patrick O'Malley, Felix Rummel
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-hhf4m-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of the first non-hydroxamate selective HDAC6 degraders

, Authors: Tim Keuler, Beate König, Nico Bückreiß, Fabian Kraft, Philipp König, Linda Schäker-Hübner, Christian Steinebach, Gerd Bendas, Michael Gütschow, Finn Kristian Hansen
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-3rhqf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Critical impacts of interfacial water on the photocatalytic C–H conversion of methane

, Authors: Hiromasa Sato, Atsushi Ishikawa, Hikaru Saito, Taisuke Higashi, Kotaro Takeyasu, Toshiki Sugimoto
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-lcgwv
 
Category: Catalysis
,
Working Paper
, Title:

Electrophoto-catalytic decoupled radical relay enables highly efficient and enantioselective benzylic C-H functionalization

, Authors: Guosheng Liu, Wenzheng Fan, Xueyao Zhao, Yunshun Deng, pinhong Chen, Fei Wang
Version undefined posted 24 August 2022
Posted
Aug 24, 2022
10.26434/chemrxiv-2022-g10h3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Study of FTIR spectroscopy combined with Chemometrics in the characterization of vegetable tannin from Ceriops decandra

, Authors: Md. Mokarom Hossain, Fatema- Tuj-Zohra, Sobur Ahmed
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-z139w
 
Category: Physical Chemistry
,
Working Paper
, Title:

ProtRAP: Predicting lipid accessibility together with solvent accessibility of proteins in one run

, Authors: Kai Kang, Lei Wang, Chen Song
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-3tdq5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Biased quartz crystal microbalance method for studies of CVD surface chemistry induced by plasma electrons

, Authors: Pentti Niiranen, Hama Nadhom, Michal Zanaska, Robert Boyd, Mauricio Sortica, Daniel Primetzhofer, Daniel Lundin, Henrik Pedersen
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-rgqfx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantitative Dynamics of the Paradigmatic SN2 reaction OH− + CH3F on a Chemically Accurate Full-Dimensional Potential Energy Surface

, Authors: Jie Qin, Yang Liu, Jun Li
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-7tnzg-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Automated relative binding free energy calculations: from SMILES to ΔΔG

, Authors: Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-vqbxg
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Investigating the Photosensitivity of Koneramines for Cell Imaging and Therapeutic Applications

, Authors: Suchismita Ghosh, Abdul Akhir, Deepanshi Saxena, Sneha Singh, Sri Sivakumar, Sidharth Chopra, Raja Angamuthu
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-tshz1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Evaluation and optimization of electrocoagulation process parameters for the treatment of oil drill site wastewater

, Authors: Pramod Kumar, Tabish Nawaz, Swatantra Pratap Singh
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-7s4qb
 
Category: Energy
,
Review
, Title:

Decarbonization of the Chemical Industry through Electrification: Barriers and Opportunities

, Authors: Dharik Mallapragada, Yury Dvorkin, Miguel Modestino, Daniel Esposito, Wilson Smith, Bri-Mathias Hodge, Michael Harold, Vincent Donnelly, Alice Nuz, Casey Bloomquist, Kyri Baker, Lars Grabow, Yushan Yan, Nav Nihdi Rajput, Ryan Hartman, Elizabeth Biddinger, Eray Aydil, Andre Taylor
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-00gls
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Common Structural Features of Hydrophobic α-Helical Hot Spots: Insights for the Design of Novel α-Helix Mimetics

, Authors: Shelby R. Kell, Zhen Wang, Haitao Ji
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-qx6vw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Remote Formation of Arynes via Formal Dehydrogenation of Arenes

, Authors: Riley Roberts, Bryan Metze, Aleksandra Nilova, David Stuart
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-753l0
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

CX-ASAP: A high throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions

, Authors: Amy Thompson, Kate Smith, Jack Clegg, Jason Price
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-7c0cl
 
Category: Nanoscience
,
Working Paper
, Title:

Solvent-ligand Interactions Govern Stabilizing Repulsions between Colloidal Metal Oxide Nanocrystals

, Authors: Charles Kofi Ofosu, Thomas M. Truskett, Delia J. Milliron
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-0hx82
 
Category: Catalysis
,
Working Paper
, Title:

Accelerated discovery of multi-elemental reverse water-gas shift catalysts using extrapolative machine learning approach

, Authors: Gang Wang, Shinya Mine, Duotian Chen, Yuan Jing, Kah Wei Ting, Taichi Yamaguchi, Motoshi Takao, Zen Maeno, Ichigaku Takigawa, Koichi Matsushita, Ken-ichi Shimizu, Takashi Toyao
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-695rj
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Prolonged 20 h heating of chicken meat in water at 75°C softens the meat, increases the levels of endogenous and degraded metabolites in the stock, but depletes reduced glutathione and glutamine

, Authors: Yukari Ohta, Romanas Chaleckis, Madoka Katsumata, Koki Yokota, Sonoko Ayabe, Takayuki Oshima, Ken-ichi Kasuya
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-15nv1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Application of the "kobs" method for the study of tight-binding reversible inhibitors

, Authors: Petr Kuzmic
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-n3z0m-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

From LUVs to GUVs - how to cover micrometer-sized pores with membranes

, Authors: Kristina Kramer, Merve Sari, Kathrin Schulze, Hendrik Flegel, Miriam Stehr, Ingo Mey, Andreas Janshoff, Claudia Steinem
Version undefined posted 25 August 2022
Posted
Aug 25, 2022
10.26434/chemrxiv-2022-1jtms
 
Category: Analytical Chemistry
,
Working Paper
, Title:

CRISPR/Cas-assisted Nanoneedle Sensor for ATP Detection in Living Cells

, Authors: Hongki Kim, Chenlei Gu, Salman Ahmad Mustfa, Davide Alessandro Martella, Ciro Chiappini
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-rvq05
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Postsynthetic Modification Strengthens the Stereoselectively Self-Assembled Hemiaminal Ether Complexes

, Authors: Sakthi Raje, Mahesh Sundararajan, Raja Angamuthu
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-vpqlr-v3
 
Category: Catalysis
,
Working Paper
, Title:

Photoinduced Acylations Via Azolium-Promoted Intermolecular Hydrogen Atom Transfer

, Authors: Karl Scheidt, Osvaldo Gutierrez, Joshua Zhu, Anthony Tam, Angel Renteria-Gomez, Achyut Gogoi
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-0hm0w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Directing transformation pathways of hierarchical assemblies by recycling oxidative photolysis

, Authors: Patrick Roth, Raphael Meyer, Manfred Wagner, David Y.W. Ng, Tanja Weil
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-bkctb
 
Category: Energy
,
Working Paper
, Title:

Modular TEMPO Dimerization for Water-in-Catholyte Flow Batteries with Extreme Energy Density, Power, and Stability

, Authors: Xiuliang Lv, Patrick Sullivan, Wenjie Li, Hui-Chun Fu, Ryan Jacobs, Chih-Jung Chen, Dane Morgan, Song Jin, Dawei Feng
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-hpktf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Analytical Evaluation of Lead Iodide Precursor Impurities Affecting Halide Perovskite Device Performance

, Authors: Ross Kerner, Earl Christensen, Steven Harvey, Jonah Messinger, Severin Habisreutinger, Fei Zhang, Giles Eperon, Laura Schelhas, Kai Zhu, Joseph Berry, David Moore
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-tnt07
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of Multifunctional C4h Octa-substituted Phthalocyanines

, Authors: Christopher Rennie, Eleanor Sitch, Jamie Hillis, Robert Edkins
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-r25k8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole

, Authors: Amir Sidat, Federico J. Hernández, Ljiljana Stojanovic, Alston J. Misquitta, Rachel Crespo-Otero
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-9x79m
 
Category: Energy
,
Working Paper
, Title:

Distributed Desalination using Solar Energy: A Techno-economic Framework to Decarbonize Nontraditional Water Treatment

, Authors: Akanksha Menon, Mingxin Jia, Sumanjeet Kaur, Chris Dames, Ravi Prasher
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-rgtqw
 
Category: Chemical Education
,
Working Paper
, Title:

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

, Authors: Gianmarc Grazioli, Adam Ingwerson, David Santiago, Heekun Cho, Patrick Regan
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-xfx89
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

, Authors: Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-q97g5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mixology of MA1-xEAxPbI3 Hybrid Perovskites: Phase Transitions, Cation Dynamics and Photoluminescence

, Authors: Mantas Simenas, Sergejus Balciunas, Anna Gagor, Agnieszka Pieniazek, Kasper Tolborg, Martynas Kinka, Vytautas Klimavicius, Sarunas Svirskas, Vidmantas Kalendra, Maciej Ptak, Daria Szewczyk, Artur Herman, Robert Kudrawiec, Adam Sieradzki, Robertas Grigalaitis, Aron Walsh, Miroslaw Maczka, Juras Banys
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-xd6cg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

, Authors: William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-r56hh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Insights into aminocarboxylate-ligand-backbone constrained putative CuII-His/His interactions. Dissection of Mono- vs di-CuII and anti- vs syn-di-CuII in binding heterogeneity

, Authors: Chi Ming Yang
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-f8kfz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mass Spectrometry Imaging of Lipids using MALDI Coupled with Plasma-Based Post-Ionisation on a Trapped Ion Mobility Mass Spectrometer

, Authors: Jesse Michael, Shadrack Mutuku, Boris Ucur, Tassiani Sarretto, Alan Maccarone, Marcel Niehaus, Adam Trevitt, Shane Ellis
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-lmfx3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

, Authors: Montgomery Gray, Paige Bowling, John Herbert
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-b66w2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis

, Authors: Richa Rashmi, Pankaj Kumar Yadav, Aniruddha Seal, Manikandan Paranjothy, Upakarasamy Lourderaj
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-zmr80
 
Category: Organic Chemistry
,
Working Paper
, Title:

β-Functionalized and α,β-Difunctionalized Ketones from 1-Arylallylic Alcohols via Dipotassio α,β-Dianion Intermediates

, Authors: Rikuo Hayashi, Kaori Ando, Taro Udagawa, Masahiro Sai
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-7whfc-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integrated exposomics/metabolomics for rapid exposure and effect analyses

, Authors: Mira Flasch, Veronika Fitz, Evelyn Rampler, Chibundu N. Ezekiel, Gunda Koellensperger, Benedikt Warth
Version undefined posted 26 August 2022
Posted
Aug 26, 2022
10.26434/chemrxiv-2022-sgq04-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sol-gel-derived Ordered Mesoporous High Entropy Spinel Ferrites and Assessment of their Photoelectrochemical and Electrocatalytic Water Splitting Performance

, Authors: Marcus Einert, Arslan Waheed, Stefan Lauterbach, Maximilian Melin, Marcus Rohnke, Lysander Q. Wagner, Tian Chuanmu, Bernd M. Smarsly, Wolfram Jaegermann, Helmut Schlaad, Jan P. Hofmann
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-cjg0l
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

A Strained Intramolecular P/Al-FLP and its Reactivity toward Allene

, Authors: Christian Limberg, Patrick Federmann, Tamino Bosse, Siad Wolff, Beatrice Braun, Christian Herwig
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-hqrbp-v2
 
Category: Catalysis
,
Working Paper
, Title:

Digging out the molecular connections between the active site of human lysosomal alpha-mannosidase and its pathophysiology

, Authors: Bruno Di Geronimo, Santiago Alonso-Gil, Bojan Zagrovic, Gilbert Reibnegger, Pedro Alejandro Sánchez-Murcia
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-ts9c6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Protein conformational exchanges modulated by the environment of outer membrane vesicles

, Authors: Lichun He, Maili Liu, Guan Wang, Gangjin Yu, Dawei Gao, Guosheng Jiang, Huan Wang, Tairan Yuwen, Xu Zhang Zhang, Conggang Li, Daiwen Yang
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-fs0mt
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Reductive Cross-Coupling of Cyclopropylamines and Other Strained Ring NHP Esters with (Hetero)Aryl Halides

, Authors: Michael S. West, Alexis L. Gabbey, Malcolm P. Huestis, Sophie A. L. Rousseaux
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-853zt
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field

, Authors: Long Li, Yanying Zheng
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-62jn7
 
Category: Materials Chemistry
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Working Paper
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DFT-based Multireference Diagnostics in the Solid State: Focusing on Metal-organic Frameworks

, Authors: Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather Kulik
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-c129n
 
Category: Theoretical and Computational Chemistry
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Review
, Title:

Modulating Aggregation in Microemulsions: The Dispersion by Competitive Interaction Model

, Authors: Biswajit Sadhu, Aurora Clark
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-j47n3-v2
 
Category: Analytical Chemistry
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Working Paper
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Machine Learning Directed Aptamer Search from Conserved Primary Sequence and Secondary Structure

, Authors: Javier Perez Tobia, Po-Jung Jimmy Huang, Runjhun Saran Narayan, Apurva Narayan, Juewen Liu
Version undefined posted 29 August 2022
Posted
Aug 29, 2022
10.26434/chemrxiv-2022-27gqn
 
Category: Catalysis
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Working Paper
, Title:

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts

, Authors: Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-3bmp2
 
Category: Materials Chemistry
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Working Paper
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Energy transport in dichromic metallo-organic crystals: selective inclusion of spatially-resolved arrays of donor and acceptor dyes in different nanochannels

, Authors: Qiang Wen, Naveen Malik, Yoseph Addadi, Maren Maren Weißenfels, Vivek Singh, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-lpvvb
 
Category: Materials Chemistry
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Working Paper
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Spacer Switched Two Dimensional Tin Bromide Perovskites Leading to Ambient Stable Near Unity Photoluminescence Quantum Yield

, Authors: ARNAB MANDAL, SAMRAT ROY, ANAMIKA MONDAL, BIPUL PAL, SAYAN BHATTACHARYYA, Shresth Gupta
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-p7xs2-v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Tuning the rare-earth UiO-66 metal–organic framework platform for white light emission

, Authors: Zvart Ajoyan, Hudson A. Bicalho, P. Rafael Donnarumma, Ashlee J. Howarth
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-2jnv2
 
Category: Materials Science
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Working Paper
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Bioinspired Gradient Poly(ionic liquid) Ionogels for Ionic Skins with an Ultrawide Pressure Detection Range

, Authors: Xiaoyu Zhang, Sheng Zeng, Zhenyu Hu, Xing Liang, Qi Sun, Jia Huang, Guoqing Zu
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-2mb2s
 
Category: Catalysis
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Working Paper
, Title:

Proton Exchange Reaction in Acidic Zeolites: Mechanism and Free Energetics

, Authors: Rahul Verma, Nisanth Nair
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-627gz
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Fatty acid capped, metal oxo clusters as smallest conceivable nanocrystal prototypes

, Authors: Dietger Van den Enyden, Rohan Pokratath, Jikson Pulparayil Mathew, Eline Goossens, Klaartje De Buysser, Jonathan De Roo
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-1rgh4
 
Category: Materials Science
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Working Paper
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A database to compare possible MOFs for volumetric hydrogen storage, taking into account the cost of their building blocks

, Authors: Jose Antonio Villajos Collado, Martin Bienert, Nikita Gugin, Franziska Emmerling, Michael Maiwald
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-4hxvt
 
Category: Organic Chemistry
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Working Paper
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3-Position-Selective C–H Trifluoromethylation of Pyridine Rings Based on Nucleophilic Activation

, Authors: Ryuhei Muta, Takeru Torigoe, Yoichiro Kuninobu
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-5lw1l
 
Category: Materials Chemistry
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Working Paper
, Title:

Amine Functionalized Graphitic Carbon Nitride as Sustainable, Metal-Free Catalyst for Knoevenagel Condensation

, Authors: Kamlesh Kumari, Priyanka Choudhary, Devendra Sharma, Venkata Krishnan
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-lm853
 
Category: Catalysis
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Working Paper
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Green synthesis of propylene oxide directly from propane

, Authors: Pierre Kube, Jinhu Dong, Nuria Sánchez Bastardo, Holger Ruland, Robert Schlögl, Johannes Margraf, Karsten Reuter, Annette Trunschke
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-2clnw-v2
 
Category: Energy
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Working Paper
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Energy comparison of sequential and integrated CO2 capture and electrochemical conversion

, Authors: Mengran Li, Erdem Irtem, Hugo Pieter Iglesias van Montfort, Maryam Abdinejad, Thomas Burdyny
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2021-33k4d-v2
 
Category: Materials Science
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Working Paper
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Droplet size assisted polysiloxane architecting

, Authors: H. Samet Varol, Stefan Seeger
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-t2818
 
Category: Organic Chemistry
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Working Paper
, Title:

Eliminative Nucleophilic Aromatic Substitution of Hydrogen (SNArH): An Alternative Mechanism Explaining Reactivity of N-heterocyclic Carbene (NHC) toward Tritylium

, Authors: Hayoung Song, Eunsung Lee
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-wqr91
 
Category: Inorganic Chemistry
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Working Paper
, Title:

An Exchange Coupled meso-meso Linked Vanadyl Porphyrin Dimer for Quantum Information Processing

, Authors: Davide Ranieri, Fabio Santanni, Alberto Privitera, Andrea Albino, Enrico Salvadori, Mario Chiesa, Federico Totti, Lorenzo Sorace, Roberta Sessoli
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-wx7lc
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Exposing the limitations of molecular machine learning with activity cliffs.

, Authors: Derek van Tilborg, Alisa Alenicheva, Francesca Grisoni
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-mfq52-v3
 
Category: Energy
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Working Paper
, Title:

Green Light Photoelectrocatalysis with Sulfur-Doped Carbon Nitride: Using Triazole-Purpald for Enhanced Benzylamine Oxidation and Oxygen Evolution Reactions

, Authors: Maria Jerigova, Yevheniia Markushyna, Ivo F. Teixeira, Bolortuya Badamdorj, Mark Isaacs, Daniel Cruz, Iver Lauermann, Miguel Ángel Muñoz-Márquez, Nadezda V. Tarakina, Nieves López-Salas, Oleksandr Savateev, Pablo Jiménez Calvo
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-c21jc
 
Category: Materials Chemistry
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Working Paper
, Title:

The reductive decomposition kinetics and thermodynamics that govern the design of fluorinated alkoxyaluminate/borate salts for Mg-ion and Ca-ion batteries

, Authors: Xiaowei Xie, Noel Leon, David Small, Evan Clark Spotte-Smith, Chen Liao, Kristin Persson
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-9557z
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Boronated Cyanometallates

, Authors: Brendon McNicholas, Cherish Nie, Anex Jose, Paul Oyala, Michael Takase, Larry Henling, Alexandra Barth, Alessio Amaolo, Ryan Hadt, Edward Solomon, Jay Winkler, Harry Gray, Emmanuelle Despagnet-Ayoub
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-8r90r-v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Azaboracyclooctatetraenes Reveal that the Different Aspects of Triplet State Baird-Aromaticity are Nothing but Different

, Authors: Preethanuj Preethalayam, Nathalie Proos Vedin, Slavko Radenković, Henrik Ottosson
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-btd57
 
Category: Catalysis
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Working Paper
, Title:

Pd(II)-Catalyzed Annulative Difunctionalization of Two Inert C(sp3)-H Bonds by a Bifunctional Reagent

, Authors: Arghadip Ghosh, Nicolas Grimblat, Somratan Sau, Arijit Saha, Vincent Gandon, Akhila K Sahoo
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-v4drk
 
Category: Nanoscience
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Working Paper
, Title:

Poly-N-isopropylacrylamide colloidal arrays as templates for droplet-assisted fabrication of plasmonic nanostructure patterns

, Authors: Ruth Fabiola Balderas-Valadez, Alessandro Nagel, Yuya Kanehira, Ilko Bald, Claudia Pacholski
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-5382g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unravelling the molecular structure and confinement of an or-ganometallic catalyst heterogenized within amorphous porous polymers

, Authors: Ribal Jabbour, Christopher Ashling, Arafat Hossain Khan, Dorothea Wisser, Pierrick Berruyer, Ashta Ghosh, Alisa Ranscht, David A. Keen, Eike Brunner, Jérôme Canivet, Thomas D. Bennett, Caroline Mellot-Draznieks, Anne Lesage, Florian M. Wisser
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-6d4k9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Structure and Magnetic Properties of a New Family of 1D Chromium Thiolate Coordination Polymers

, Authors: Andrew Ritchhart, Alexander Filatov, Ie-Rang Jeon, John Anderson
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-stt9q
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction

, Authors: Kangjie Lin, Junren Li, Haoyu Lin, Jianfeng Pei, Luhua Lai
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-lb8b8-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase-field modelling of molecular dynamics with diffusive motions

, Authors: Kairi Masuda
Version undefined posted 30 August 2022
Posted
Aug 30, 2022
10.26434/chemrxiv-2022-fnj9w
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Produced Water Treatment By Electrocoagulation Process: Experimental and Modelling Study

, Authors: Saumya Agrawal, Tabish Nawaz
Version undefined posted 31 August 2022
Posted
Aug 31, 2022
10.26434/chemrxiv-2022-brk7k
 
Category: Catalysis
,
Working Paper
, Title:

Steric, Electronic and Conformational Synergistic Effects in the Au(I)-catalyzed alpha-C-H Bond Functionalization of Tertiary Amines

, Authors: David F. León Rayo, Ali Mansour, Wenbin Wu, Benjamin N. Bhawal, Fabien Gagosz
Version undefined posted 31 August 2022
Posted
Aug 31, 2022
10.26434/chemrxiv-2022-l2mlb
 
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