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Archive August 2022

2023
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May
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Aug
Sep
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-3dl97-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Simple Method for High-Quality Ultra-Thin Graphene Oxide Films Facilitates Nanoscale Investigations of Ion and Water Adsorption

, Authors: Raju R. Kumal, Amanda J. Carr, Ahmet Uysal
Posted
Aug 03, 2022
10.26434/chemrxiv-2022-1csxr
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-w8xz2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

The First CACHE Challenge – Identifying Binders of the WD-Repeat Domain of Leucine-Rich Repeat Kinase 2

, Authors: Mihai Burai-Patrascu, Anita K. Nivedha, Ophélie Rostaing, Prakash Chukka, Nicolas Moitessier, Josh Pottel
Posted
Aug 05, 2022
10.26434/chemrxiv-2022-ncqsj-v2
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-7d47x
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Systematic investigation of selected bio-molecules, potentially effective in inhibiting SARS-CoV-2/COVID-19 via in-silico analysis

, Authors: Akash Vanzara, Saloni Ambasana, Swati Patel, Vishal Patel, Hardik Soni, Vikram Trivedi
Posted
Aug 10, 2022
10.26434/chemrxiv-2022-4mt9f
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-6d0l1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An iron(II) complex shows bistable spin-state switching characteristic with T1/2 centred at room temperature

, Authors: Senthil Kumar Kuppusamy, Lea Spieker, Benoît Heinrich, Heiko Wende, Mario Ruben
Posted
Aug 11, 2022
10.26434/chemrxiv-2022-mnh4n
 
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Posted
Aug 23, 2022
10.26434/chemrxiv-2021-3dnjt-v4