Archive | ChemRxiv | Cambridge Open Engage

Polymer Science

Working Paper

Molecularly Engineered PEG-TRAP Conjugates for Platelet Activation and Accelerated Hemostasis

Xiao-Hua Qin, Jie Chen, Krystyna Labuda, Veronika Hruschka, Robert Liska, Heinz Redl, Paul Slezak

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-dgg27

Analytical Chemistry

Working Paper

An Open Platform for Large Scale LC-MS-Based Metabolomics

Matthew Lewis, Elena Chekmeneva, Stephane Camuzeaux, Caroline Sands, Ada Yuen, Mark David, Ash Salam, Katie Chappell, Benjamin Cooper, Gordon Haggart, Lynn Maslen, María Gómez-Romero, Verena Horneffer-van der Sluis, Gonçalo Correia, Zoltan Takats

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-nq9k0

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel phenoxy ring-substituted isopropyl phenylcyanoacrylates

Paige M. Whelpley, Jose L. Zepeda, William S. Schjerven, Sara M Rocus, Gregory B. Kharas

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-0x2r1

Analytical Chemistry

Working Paper

Effect of the alkyl linker length on the photoisomerization of hydrazone switches on metal surfaces

Liqing Zheng, Sirun Yang, Sven Krähenbühl, Vladimir V. Rybkin, Jinggang Lan, Ivan Aprahamian, Renato Zenobi

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-4m7d5

Catalysis

Working Paper

Photoelectrocatalytic biosynthesis fueled by microplastics

Jinhyun Kim, Jinha Jang, Thomas Hilberath, Frank Hollmann, Chan Beum Park

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-9xz68

Biological and Medicinal Chemistry

Working Paper

Reference Raman Spectrum and Mapping of Cryptosporidium parvum Oocysts

Dmitry Malyshev, Tobias Dahlberg, Rasmus Öberg, Lars Landström, Magnus Andersson

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-ml80t

Materials Chemistry

Working Paper

On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

Andrés Henao Aristizábal, Yomna Gohar, René Whilhelm, Thomas D. Kühne

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-9kfjh-v2

Physical Chemistry

Working Paper

Concvar: A computer program for simulating concentration variation of complex chemical reactions

Tian Lu

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-r6rh8-v2

Organometallic Chemistry

Working Paper

Room-Temperature Reversible Chemisorption of Carbon Monoxide on Nickel(0) Complexes

Yasuhiro Yamauchi, Yoichi Hoshimoto, Takahiro Kawakita, Takuya Kinoshita, Yuta Uetake, Hidehiro Sakurai, Sensuke Ogoshi

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-nb0fw

Organic Chemistry

Working Paper

Reaction of irbesartan with nitrous acid produces irbesartan oxime derivatives, rather than N-nitrosoirbesartan

Jinsheng Lin, Qiang Zhou, Ru Jia, Wentao Liu, Huacui Hou, Jian Ma, Dan Li, Nuo Chen, Wenbin Chen, Jian Ye, Wenping Hu, Wenquan Zhu, Min Li

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2021-0d01d-v2

Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-sjcp3

Materials Chemistry

Working Paper

Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Sounak Sarkar, Thomas Bjørn Egede Grønbech, Aref Mamakhel, Martin Bondesgaard, Kunihisa Sugimoto, Eiji Nishibori, Bo Brummerstedt Iversen

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-wszv7

Physical Chemistry

Working Paper

Salt enrichment and dynamics in the interface of supercooled aqueous droplets

Victor Kwan, Shoubhik Maiti, Ivan Saika-Voivod, Styliani Consta

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-17t0b-v2

Inorganic Chemistry

Working Paper

Single Molecule Magnetism in Linear Fe(I) Complexes with Aufbau and non-Aufbau ground-state

Rishu Khurana, Md. Ehesan Ali

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-b3087

Physical Chemistry

Working Paper

Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation

Brianna Peterson, Megan Alfieri, David Hood, Christian Hettwer, Daniel Costantino, Daniel Tabor, Nathanael Kidwell

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-4rt78

Biological and Medicinal Chemistry

Working Paper

A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo

Christiane Kofink, Nicole Trainor, Barbara Mair, Simon Wöhrle, Melanie Wurm, Nikolai Mischerikow, Gerd Bader, Klaus Rumpel, Thomas Gerstberger, Yunhai Cui, Peter Greb, Geraldine Garavel, Maximilian Scharnweber, Julian Fuchs, Gabriela Gremel, Paolo Chette, Stefan Hopf, Nicole Budano, Jörg Rinnenthal, Gerhard Gmaschitz, Emelyne Diers, Ross McLennan, Michael Roy, Claire Whitworth, Vesna Vetma, Moriz Mayer, Manfred Koegl, Alessio Ciulli, Harald Weinstabl, William Farnaby

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-q63s3

Biological and Medicinal Chemistry

Working Paper

All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System

Rachel Payne, Silvia Crivelli, Masakatsu Watanabe

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-99ww3-v2

Materials Chemistry

Working Paper

Imaging Orientation of a Single Molecular Hierarchical Self-Assembled Sheet: The Combined Power of a Vibrational Sum Frequency Generation Microscopy and Neural Network

Jackson Wagner, Zishan Wu, Wei Xiong

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-z1r95

Theoretical and Computational Chemistry

Working Paper

A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors

Belinda Boehm, David Huang

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-235cj-v2

Catalysis

Working Paper

Catalytic Addition of Nitroalkanes to Unactivated Alkenes via Directed Carbopalladation

Amit Simlandy, Warabhorn Rodphon, Hui-Qi Ni, John Gurak, Keary Engle

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-1q5dw-v2

Biological and Medicinal Chemistry

Working Paper

VIRTUAL SCREENING OF CYANOBACTERIAL METABOLITES AS INHIBITORS OF SARS-CoV-2 HOST CELL ENTRY, VIRAL REPLICATION, AND HOST IMMUNITY MODULATION INFECTIVE MECHANISMS

Viktor Aloysius Fellizar, Aaron Cyrus Concepcion, Emmanuel Louise Furaque, Angela Maxine Fabian, Von Novi de Leon, Delfin Yñigo IV Pilapil, Mark Tristan Quimque, Kin Israel Notarte, Allan Patrick Macabeo

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-pz27f

Biological and Medicinal Chemistry

Working Paper

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Zhongyue Yang, Natalia Hajlasz, Heather Kulik

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-jntqv

Materials Chemistry

Working Paper

Exploring Isovalent Substitution of Lead with Nickel in Methylammonium Lead Iodide Perovskites

Emily Smith, Hamza Javaid, Muhammad Abdullah, Kevin Kittilstved, D. Venkataraman

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-596mc

Materials Science

Working Paper

Enhanced Hydrophobicity of CeO2 Thin Films by Surface Engineering

Damir Mamedov, Anna Cecilie Åsland, Simon Cooil, Håkon Ivarssønn Røst, Johannes Bakkelund, Justin William Wells, Smagul Karazhanov

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-8v3hz

Catalysis

Working Paper

(CAAC)Copper Catalysis Enables Regioselective Three-Component Carboboration of Terminal Alkynes

Yang Gao, Nana Kim, Sima Yazdani, Mingyu Liu, Aaron Kendrick, Douglas Grotjahn, Guy Bertrand, Rodolphe Jazzar, Keary Engle

Version undefined posted 01 February 2022

Posted

Feb 01, 2022

10.26434/chemrxiv-2022-z4wg2

Biological and Medicinal Chemistry

Working Paper

Evaluating the use of absolute binding free energy in the fragment optimization process.

Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-cw2kq-v3

Analytical Chemistry

Working Paper

A Comparative Evaluation of Indirect Sequence-Specific Magnetoextraction-aided Fluorescence and Electrochemical LAMP with SARS-CoV-2 Nucleic Acid as the Analyte

Sayantan Tripathy, Tanvi Agarkar, Arunansu Talukdar, Mrittika Sengupta, Ashvani Kumar, Souradyuti Ghosh

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-x2qxq

Nanoscience

Working Paper

Atomic force microscopy characterization of polyethylene terephthalate grafting with poly(styrene sulfonate)

Tuan Nguyen, Vincent Humblot, Veronique Migonney, Raphael Levy

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-ntgxg-v2

Theoretical and Computational Chemistry

Working Paper

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Giovanni Bolcato, Esther Heid, Jonas Boström

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2021-sqvv9-v3

Energy

Working Paper

Lithium intercalation mechanisms and critical role of multi-doping in LiFexMn2-x-yTiyO4 as high-capacity cathode material for Lithium-ion batteries

Daniele Callegari, Martina Fracchia, Mauro Coduri, Paolo Ghigna, Luca Braglia, Umberto Anselmi Tamburini, eliana quartarone

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-1xqnp

Organic Chemistry

Working Paper

Property-selected Asymmetric Azobenzenes for Photoswitchable Ligands

Florian Kuellmer, Lucas Gregor, Hans-Dieter Arndt

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-fd950

Catalysis

Working Paper

Complex coacervation and compartmentalized conversion of prebiotically relevant metabolites

Iris B. A. Smokers, Merlijn H. I. van Haren, Tiemei Lu, Evan Spruijt

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-0m04m

Materials Chemistry

Working Paper

Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks

Daniele Ongari, Leopold Talirz, Kevin M. Jablonka, Daniel W. Siderius, Berend Smit

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2021-gs0wj-v3

Analytical Chemistry

Working Paper

Correlative Analysis of Ion Concentration Profile and Surface Nanoscale Topography Changes using Operando Scanning Ion Conductance Microscopy

Yasufumi Takahashi, Daiko Takamatsu, Yuri Korchev, Takeshi Fukuma

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-2pr2j

Theoretical and Computational Chemistry

Working Paper

The folic acid metabolite 7,8-dihydrofolate can decrease the interactions of ACE2 with the Wild type, but not with the Beta and Delta SARS-CoV-2 variants: A silico study.

J. Jesus Acosta-Elias, Victor M Saavedra-Alanis, Cristina Monzón-Tapia, Ricardo E Martínez-Rodríguez, Maria Luisa Guzmán-Hernández, P. David Arjona-Villicaña, Ricardo Espinosa-Tanguma

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-2xhq1

Polymer Science

Working Paper

Stereocontrolled Acyclic Diene Metathesis Polymerization

Ting-Wei Hsu, Samuel Kempel, Alyssa Felix Thayne, Quentin Michaudel

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-3xq29

Earth, Space, and Environmental Chemistry

Working Paper

Laser-Induced Graphene-Based Electrochemical Sensor for 4-Nitrophenol from Polyimide and Polyethersulfone Precursors

Vikram P. Wanjari, Ashish Kumar, Siddhartha P. Duttagupta, Swatantra P. Singh

Version undefined posted 02 February 2022

Posted

Feb 02, 2022

10.26434/chemrxiv-2022-cx8pz

Theoretical and Computational Chemistry

Working Paper

MATRIX EXPONENTIAL SOLUTIONS OF FIRST-ORDER CHEMICAL NETWORKS

harry gray

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-pf47r

Biological and Medicinal Chemistry

Working Paper

Display Selection of a Hybrid Foldamer-Peptide Macrocycle

Sebastian Dengler, Ryan T. Howard, Vasily Morozov, Christos Tsiamantas, Zhiwei Liu, Christopher Dobrzanski, Vojislava Pophristic, Sophie Brameyer, Céline Douat, Hiroaki Suga, Ivan Huc

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-5rlmv

Chemical Education

Working Paper

Visualizing the Avogadro Number

Jesus Vicente de Julián-Ortiz, Lionello Pogliani, Emili Besalú

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-lg7h8

Catalysis

Working Paper

Phenanthroimidazole-based Covalent Organic Frameworks with Enhanced Activity for the Photocatalytic Hydrogen Evolution Reaction

Cong-xue Liu, Dong-Lai Pan, Younggyu Seo, Seungjae Park, Jing-Lan Kan, Wonyong Choi, Eunsung Lee

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-6rf2x

Biological and Medicinal Chemistry

Working Paper

ChemPlot, a Python library for chemical space visualization

Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2021-3zv3k-v2

Organic Chemistry

Working Paper

SupraFit - An Open source Qt based fitting application to determine stability constants from titration experiments

Conrad Hübler

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-c1jwr-v2

Inorganic Chemistry

Working Paper

Towards hydrogen and halogen bonded frameworks based on 3,5-bis(triazolyl)pyridinium motifs

Emer Foyle, Hui Min Tay, Nicholas White

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-6s38f

Earth, Space, and Environmental Chemistry

Working Paper

Applicability Domain of Polyparameter Linear Free Energy Relationship Models Evaluated by Leverage and Prediction Interval Calculation

Satoshi Endo

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-qs03q-v2

Theoretical and Computational Chemistry

Working Paper

A Statistical Representation of Stacking Disorder in Layered Covalent Organic Frameworks

Yingying Zhang, Miroslav Položij, Thomas Heine

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2021-x4j63-v2

Physical Chemistry

Working Paper

A Biopolymer Superabsorbent Based on Alginate-Carboxymethyl Cellulose Quasi-cryogels

Burcu Orhan, Hakan Kaygusuz, F. Bedia Erim

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-p1tnn

Biological and Medicinal Chemistry

Working Paper

PROTAC technology as a Novel tool to identify the target of lathyrane diterpenoids

Yanli Wu, Yueying Yang, Wang Wang, Dejuan Sun, Mengzhu Zheng, Yirong Zhou, Jing Liang, Man Zhu, Hua Li, Lixia Chen

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-5t93k

Organic Chemistry

Working Paper

Emission and Absorption Tuning in MR-TADF B,N-Doped Hep-tacenes: Towards Ideal-Blue Hyperfluorescent OLEDs

Kleitos Stavrou, Subeesh Suresh, David Hall, Andrew Danos, Nadzeya Kukhta, Alexandra Slawin, Stuart Warriner, David Beljonne, Yoann Olivier, Andrew Monkman, Eli Zysman-Colman

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-5hgz9

Physical Chemistry

Working Paper

Non-Resonant Probing of the Methyl Fragment at 213 nm following 266nm Photolysis of Methyl Iodide

Monali Kawade, Sumitra Singh, G Naresh Patwari

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-6q4xb

Theoretical and Computational Chemistry

Working Paper

Towards fully ab initio modeling of soot formation in a nanoreactor

Qingzhao Chu, Chenguang Wang, Dongping Chen

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-xfv0x

Theoretical and Computational Chemistry

Working Paper

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Conor Rankine, Thomas Penfold

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-c5xgb

Organic Chemistry

Working Paper

Carbon Dioxide-Mediated Desalination

Anand Sharadha-Ravi Ayyar, Desta Tesfay Aregawi, Allan R. Petersen, Jonas Merlin Ibsgaard Pedersen, Rasmus Refsgaard Kragh, Mohamed M. H. Desoky, Jonas Sundberg, Lars Vinum, Ji-Woong Lee

Version undefined posted 03 February 2022

Posted

Feb 03, 2022

10.26434/chemrxiv-2022-vwc6l

Chemical Education

Working Paper

Free and Open Source Software for Computational Chemistry Education

Susi Lehtola, Antti Karttunen

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2021-hr1r0-v3

Organic Chemistry

Working Paper

Synthesis of 4-Imidazolidinones from Diamides and Ethynyl Benzio- doxolones vis Double Michael Addition: Ethynyl Benziodoxolones as Electrophilic Ynol Synthons

Ayaka Shimizu, Atsushi Shibata, Hiroyoshi Esaki, Kazuaki Fukushima, Norihiro Tada, Akichika Itoh

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-bb2bt

Biological and Medicinal Chemistry

Working Paper

Chemical Synthesis of Human Selenoprotein F and Elucidation of Its Thiol-Disulfide Oxidoreductase Activity

Peisi Liao, Hongmei Liu, Chunmao He

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-j6nwl

Materials Chemistry

Working Paper

Computational Evolution of High-Performing Unfused Non-Fullerene Acceptors for Organic Solar Cells

Brianna Greenstein, Danielle Hiener, Geoffrey Hutchison

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-m7dhr

Physical Chemistry

Working Paper

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

Jicheng Guo, Logan Ward, Yadu Babuji, Nathaniel Hoyt, Mark Williamson, Ian Foster, Nicholas Jackson, Chris Benmore, ganesh sivaraman

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-8w9ft

Polymer Science

Working Paper

Surface sulfation of crab chitin for anisotropic swelling and nanodispersion

Xijun Wang, Pan Chen, Xiao Feng, Chao Dang, Baofeng Lin, Yoshiharu Nishiyama, Haisong Qi

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-jnw1t

Biological and Medicinal Chemistry

Working Paper

Structure and biosynthesis of desmamides A-C, lipoglycopeptides from the endophytic cyanobacterium Desmonostoc muscorum LEGE 12446

Sara Freitas, Raquel Castelo Branco, Arlette Wenzel-Storjohann, Vitor Vasconcelos, Deniz Tasdemir, Pedro Leão

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-q0692

Materials Chemistry

Working Paper

Fluorofoldamer-Based Salt- and Proton-Rejecting Artificial Water Channels for Ultrafast Water Transport

Jie SHEN, Arundhati Roy, Himanshu Joshi, Laxmicharan Samineni, Ruijuan Ye, Yu-Ming Tu, Woochul Song, Matthew Skiles, Manish Kumar, Aleksei Aksimentiev, Huaqiang Zeng

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-mvdk0

Biological and Medicinal Chemistry

Working Paper

Dynamic Amino Acid Side-Chains Grafting on Folded Peptide Backbone

Benjamin Zagiel, Taleen Peker, Rodrigue Marquant, Guillaume Cazals, Gabrielle Webb, Emeric Miclet, Bich Claudia, Emmanuelle Sachon, Roba Moumné

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-thdpk

Materials Chemistry

Working Paper

Revisiting Edge-Sites of 𝜸-Al2O3 Using Needle- Shaped Nanocrystals and Recoupling-Time Encoded {27Al}-1H D-HMQC NMR Spectroscopy

Laura Alicia Völker, Jordan Meyet, Zachariah Berkson, Lukas Rochlitz, Jeroen van Bokhoven, Christophe Copéret

Version undefined posted 04 February 2022

Posted

Feb 04, 2022

10.26434/chemrxiv-2022-lxtbz

Organic Chemistry

Working Paper

Synthesis and copolymerization of novel oxy ring-substituted isopropyl cyanoarylacrylates

Kumail M. Hussain, Joshua J. Ludtke, Jose L. Zepeda, Sara Rocus, William Schjerven, Gregory B Kharas

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-02hlc

Physical Chemistry

Working Paper

Early dynamics of the emission of solvated electrons from nanodiamonds in water

Franziska Buchner, Thorren Kirschbaum, Amélie Venerosy, Hugues Girard, Jean-Charles Arnault, Benjamin Kiendl, Anke Krueger, Karin Larsson, Annika Bande, Tristan Petit, Christoph Merschjann

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2021-f754f-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Arsenic(V) Immobilization in Fly Ash and Lead-Zinc Mine Tailing-based Geopolymer: Performance and Mechanism Insight

Alseny Bah, Jie Jin, Andrea Ramos, Feihu Li

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-mhj41-v2

Energy

Working Paper

PRospective EnvironMental Impact asSEment (premise): a streamlined approach to producing databases for prospective Life Cycle Assessment using Integrated Assessment Models

Romain Sacchi, Tom Terlouw, Kais Siala, Alois Dirnaichner, Christian Bauer, Brian Cox, Christopher Mutel, Vassilis Daioglou, Gunnar Luderer

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-hp48d

Catalysis

Working Paper

Reduction of Secondary Amides to Imines Catalysed by Schwartz’s Reagent

Liam Donnelly, Jean-Claude Berthet, Thibault Cantat

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-bzr64

Organic Chemistry

Working Paper

PdII-Catalyzed Site-selective β- and γ-C(sp3)−H Arylation of Primary Aldehydes Controlled by Transient Directing Groups

Yihao Li, Yuxin Ouyang, Nikita Chekshin, Jin-Quan Yu

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-bt3z4

Chemical Education

Working Paper

A Sweet Introduction to the Mathematical Analysis of Time-Resolved Spectra and Complex Kinetic Mechanisms: The Chameleon Reaction Revisited

Ricardo Fernández-Terán, Estefanía Sucre-Rosales, Lorenzo Echevarria, Florencio Hernández

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-b8mxp

Energy

Working Paper

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Anand Narayanan Krishnamoorthy, Christian Wölke, Diddo Diddens, Moumita Maiti, Youssef Mabrouk, Peng Yan, Mariano Grünebaum, Martin Winter, Andreas Heuer, Isidora Cekic-Laskovic

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-vbl5d

Organic Chemistry

Working Paper

Concise Total Synthesis and Stereochemical Assignment of (–)-Psychotridine.

Tony Scott, Vinicius Armelin, Mohammad Movassaghi

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-jmm26

Materials Science

Working Paper

Nonequilibrium Regulation of Interfacial Chemistry for Dissipative Supramolecular Assembly of Macroscopic Hydrogels

Ting Zhao, Yuyu E, Jiwei Cui, Jingcheng Hao, Xu Wang

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-qx28k

Organic Chemistry

Working Paper

Controlling the Emitter Orientation in Solution-processed Films through Introduction of Mesogenic Groups within a Multi-resonance Thermally Activated Delayed Fluorescence Emitter

Dongyang Chen, Francisco Tenopala-Carmona, Julius Knöller, Andreas Mischok, David Hall, Subeesh Suresh, Tomas Matulaitis, Yoann Olivier, Pierre Nacke, Frank Gießelmann, Sabine Laschat, Malte Gather, Eli Zysman-Colman

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-dc4zm

Organic Chemistry

Working Paper

Electroaffinity Labeling: A New Platform for Chemoproteomic-based Target Identification

Yu Kawamata, Keun Ah Ryu, Gary Hermann, Alexander Sandahl, Julien Vantourout, Aleksandra Olow, La-Tonya Adams, Eva Rivera-Chao, Lee Roberts, Rob Oslund, Olugbeminiyi Fadeyi, phil baran

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-s2m8f

Analytical Chemistry

Working Paper

Smartphone-Read Phage Lateral Flow Assay for Point-of-Care Detection of SARS-CoV-2 Infection

Maede Chabi, Binh Vu, Kristen Brosamer, Maxwell Smith, Dimple Chavan, Jacinta C. Conrad, Richard Willson, Katerina Kourentzi

Version undefined posted 07 February 2022

Posted

Feb 07, 2022

10.26434/chemrxiv-2022-ksshx

Chemical Engineering and Industrial Chemistry

Working Paper

Adsorption Isotherm of Methylene blue dye on Sorghum husk and ground nut shell

Kyauta Sunday, Erugo Immaculate Amarachi

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-xwn8t

Catalysis

Working Paper

Construction of Seven-Membered Cycles through Base Promoted [4+3] Domino Annulation of Crotonate-derived Sulfur Ylides with Diene

Yang Liu, Joost Berkhong

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-wvkrz

Analytical Chemistry

Working Paper

A Folding-Based Electrochemical Aptasensor for the Single-Step Detection of the SARS-CoV-2 Spike Protein

Federica Curti, Simone Fortunati, Wolfgang Knoll, Marco Giannetto, Roberto Corradini, Alessandro Bertucci, Maria Careri

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-6vckp

Biological and Medicinal Chemistry

Working Paper

Employing Sterculic Acid – a naturally occurring 1,2-cyclopropene fatty acid – for live-cell imaging of lipids by inverse electron-demand Diels-Alder reaction

Kristine Bertheussen, Merel van de Plassche, Thomas Bakkum, Berend Gagestein, Iakovia Ttofi, Alexi Sarris, Herman Overkleeft, Mario van der Stelt, Sander van Kasteren

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-4rr3b

Materials Chemistry

Working Paper

Facile soft-chemistry synthesis of Co-Ru nanoalloys: influence of the composition on the catalytic activity for the acceptorless dehydrogenation of alcohols.

Brandon Azeredo, Tayssir Ben Ghzaiel, Ning Huang, Kamila Kazmierczak, Wenjie Shen, Guillaume Wang, Delphine Schaming, Patricia Beaunier, Philippe Decorse, Noémie Perret, Jennifer Peron, Marion Giraud, Carine Michel, Lorette Sicard, Jean-Yves Piquemal

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-lwkmf

Biological and Medicinal Chemistry

Working Paper

An expanded palette of fluorogenic HaloTag probes with enhanced contrast for targeted cellular imaging

Sylvestre Bachollet, Yuriy Shpinov, Fanny Broch, Hela Benaissa, Arnaud Gautier, Jean-Maurice Mallet, Blaise Dumat

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2021-ttc5g-v2

Materials Science

Working Paper

Novel inorganic crystal structures predicted using autonomous simulation agents

Xiangyun Lei, Weike Ye, Muratahan Aykol, Joseph Montoya

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-87dpv

Organic Chemistry

Working Paper

Basic-to-acidic reversible pH switching with a merocyanine photoacid

Jonathon Beves, Laura Wimberger, Joakim Andréasson

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-wnts7

Physical Chemistry

Working Paper

The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Jonas Landsgesell, David Beyer, Pascal Hebbeker, Peter Košovan, Christian Holm

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2021-hv55p-v2

Materials Chemistry

Working Paper

Decorating beads with paramagnetic rings: synthesis of inorganic-organic [10^14]rotaxanes as shown by spin counting

Deepak Asthana, Dean Thomas, Selena J. Lockyer, Adam Brookfield, Grigore A. Timco, Iñigo J. Vitorica-Yrezabal, George F. S. Whitehead, Eric J. L. McInnes, David Collison, David A. Leigh, Richard E.P. Winpenny

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-w6g7w-v2

Analytical Chemistry

Working Paper

A photoacoustic-fluorescent imaging probe for proteolytic gingipains expressed by Porphyromonas gingivalis

Colman Moore, Natalia Tjokro, Brendan Zhang, Mohammed Hayati, Yong Cheng, Kai Chiao Chang, Casey Chen, Jesse Jokerst

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-8rw64

Physical Chemistry

Working Paper

Time-Resolved Dynamics of Stable Open- and Closed-Shell Neutral Radical and Oxidized Tripyrrindione Complexes

Byungmoon Cho, Alicia Swain, Ritika Gautam, Elisa Tomat, Vanessa Huxter

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-qttvk

Organic Chemistry

Working Paper

Assembly of unsymmetrical 1,3,5-triarylbenzenes via tandem reaction of β-arylethenesulfonyl fluorides and α-cyano-β-methylenones

Lin He, Fang Zhang, Yi An, Guangfen Du, Zhihua Cai

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-vxfzh

Biological and Medicinal Chemistry

Working Paper

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Islam Morad, Ali Khalil, Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2022-j7fkg

Nanoscience

Working Paper

Bandgaps of Atomically Precise Graphene Nanoribbons and Occam’s Razor

Aristides Zdetsis

Version undefined posted 08 February 2022

Posted

Feb 08, 2022

10.26434/chemrxiv-2021-6pkjq-v2

Polymer Science

Working Paper

Oxygen tolerant RAFT polymerisation initiated by living bacteria

Cara Moloney, Mechelle R Bennett, Francesco Catrambone, Federico Turco, Katalin Kovacs, Phillip J Hill, Cameron Alexander, Frankie J Rawson, Pratik Gurnani

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-j2zkd

Theoretical and Computational Chemistry

Working Paper

Virtual data augmentation method for reaction prediction in small dataset scenario

Xinyi Wu, Yun Zhang, Jiahui Yu, Chengyun Zhang, Haoran Qiao, Yejian Wu, Zhipeng Wu, Xinqiao Wang, Hongliang Duan

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-kk74h

Inorganic Chemistry

Working Paper

Tuning the flexibility of MIL-88A(Sc) through synthetic optimisation and postsynthetic halogenation

Catherine Walshe, Alexander Thom, Claire Wilson, Sanliang Ling, Ross Forgan

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-c9fp1

Organic Chemistry

Working Paper

One-Pot Synthesis of Heteroatom-Bridged Cyclic Diaryliodonium Salts

Mattis Damrath, Lucien Caspers, Daniel Duvinage, Boris Johannes Nachtsheim

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-4b7hv

Polymer Science

Working Paper

Diversity-Oriented Synthesis of Functional Polymers with Multisubstituted Small Heterocycles by Facile Stereoselective Multicomponent Polymerizations

Xinnan Wang, Ting Han, Junyi Gong, Parvej Alam, Haoke Zhang, Jacky W. Y. Lam, Ben Zhong Tang

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-w0k1b

Theoretical and Computational Chemistry

Working Paper

Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry

Brenden Hamilton, Alejandro Strachan

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-bvdmp

Biological and Medicinal Chemistry

Working Paper

Molecular docking studies of Alpinia galanga metabolites against human placental aromatase for estrogen-dependent breast cancer treatment

JOE ANTHONY MANZANO, CECIL LAURENCE III CRUZ, ALLAN PATRICK MACABEO

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-b69v7

Materials Chemistry

Working Paper

Thermal atomic layer deposition of In2O3 thin films using a homoleptic indium triazenide precursor and water

Pamburayi Mpofu, Polla Rouf, Nathan O'Brien, Urban Forsberg, Henrik Pedersen

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2021-mz6j8-v2

Theoretical and Computational Chemistry

Working Paper

Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K-Ras4B Dimer Stability

Zoe Cournia, Ioannis Andreadelis, Sofia Kiriakidi, Christos Lamprakis, Anastasia Theodoropoulou, Stefan Doerr, Alexios Chatzigoulas, John Manchester, Camilo Velez-Vega, José Duca

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2021-4pdzb-v2

Physical Chemistry

Working Paper

Using Lifetime and Quenching Rate Constant to Determine Quencher Concentration

Xena Soto, John Swierk

Version undefined posted 09 February 2022

Posted

Feb 09, 2022

10.26434/chemrxiv-2022-q6klm

Biological and Medicinal Chemistry

Working Paper

Development of small cyclic peptides targeting the CK2α/β interface

Eleanor Atkinson, Jessica Iegre, Claudio D'Amore, Paul Brear, Mauro Salvi, Marko Hyvonen, David Spring

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-rfxnd

Agriculture and Food Chemistry

Working Paper

Potential of phenolic compounds and their gut microbiota-derived metabolites to reduce microbial TMA formation: Application of an in vitro fermentation high throughput screening model

Lisard Iglesias-Carres, Emily Krueger, Jacob Herring, Jeffery Tessem, Andrew Neilson

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2021-q1q7z-v3

Theoretical and Computational Chemistry

Working Paper

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Torsha Moitra, Alexander C. Paul, Piero Decleva, Henrik Koch, Sonia Coriani

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2021-g0ktd-v2

Organic Chemistry

Working Paper

A General Method for alpha-Functionalization of Enol Derivatives through the Umpolung Cross-Nucleophile Coupling Mediated by a Single Iodine(III) Reagent

Victor García-Vázquez, Alba Carretero Cerdán, Amparo Sanz-Marco, Enrique Gómez-Bengoa, Belén Martín-Matute

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-vbc0x

Catalysis

Working Paper

Synthesis of alpha,gamma-Chiral Trifluoromethylated Amines through the Stereospecific Isomerization of alpha-Chiral Allylic Amines

Victor García-Vázquez, Pablo Martínez-Pardo, Alexandru Postole, A. Ken Inge, Belén Martín-Matute

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-4dbqm

Theoretical and Computational Chemistry

Working Paper

Computational Study of Paxlovid in Ligand GA

Gordon Chalmers

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-p2phq

Biological and Medicinal Chemistry

Working Paper

A Prodrug Strategy for the In Vivo Imaging of Aldehyde Dehydrogenase Activity

Raul Pereira, Renee Flaherty, Richard Edwards, Hannah Greenwood, Adam Shuhendler, Timothy Witney

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-t748w-v2

Catalysis

Working Paper

Alumina Graphene Catalytic Condenser for Programmable Solid Acids

Tzia Ming Onn, Sallye Gathmann, Yuxin Wang, Roshan Patel, Silu Guo, Han Chen, Jimmy Soeherman, Phillip Christopher, Geoffrey Rojas, K. Andre Mkhoyan, Matthew Neurock, Omar Abdelrahman, C. Daniel Frisbie, Paul Dauenhauer

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-00928

Catalysis

Working Paper

Chiral Organocopper Electrocatalyst-Enabled Oxidative Kinetic Resolution of Primary Alcohols

Pei-Sen Gao, Hui-Lin Liu, You-Liang He, Ke-Jin Jiao, Cong Ma, Tian-Sheng Mei

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-dgtcq

Organic Chemistry

Working Paper

Palladium-Catalyzed Three-Component Selective Aminoallylation of Diazo Compounds

Pengcheng Ou, Lei Zhu, Yinghua Yu, Liyao Ma, Xueliang Huang

Version undefined posted 10 February 2022

Posted

Feb 10, 2022

10.26434/chemrxiv-2022-cb6p7

Theoretical and Computational Chemistry

Working Paper

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-9078r

Organic Chemistry

Working Paper

Quantitative reversible one pot interconversion of three crystalline polymorphs by ball mill grinding.

Ana M. Belenguer, Giulio I. Lampronti, Adam A. L. Michalchuk, Franziska Emmerling, Jeremy K. M. Sanders

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-pckj0

Physical Chemistry

Working Paper

Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface

Jérôme Rey, Paul Clabaut, Romain Réocreux, Stephan Steinmann, Carine Michel

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2021-n77jn-v2

Organic Chemistry

Working Paper

Property-driven development of privileged macrocyclic scaffolds using heterocycles

George Saunders, Andrei Yudin

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-nq98h

Organometallic Chemistry

Working Paper

A Well‐Defined Anionic Dicopper(I) Monohydride Complex that Reacts like a Cluster

Roel L M Bienenmann, Alexandra J Schanz, Pascale L Ooms, Martin Lutz, Daniel L. J. Broere

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-ddbk7

Biological and Medicinal Chemistry

Working Paper

Fischerazoles A-C, cyanobacterial polychlorinated lipids featuring fatty acyl chain rearrangement

Sandra Figueiredo, Kathleen Abt, Teresa Martins, Iñaki Lacomba, Abel Forero, Carlos Jiménez, Jaime Rodríguez, Pedro Leão

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-v8zlp

Chemical Engineering and Industrial Chemistry

Working Paper

Optimization of Bio-fertilizer Production From Watermelon Peels Using Response Surface Methodology.

Amarachi Immaculate Erugo, Kyauta Sunday, Florence Yemi Olusesi

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-cttd7

Biological and Medicinal Chemistry

Working Paper

Exploring the Chemical Space of Antiparasitic Peptides and Discovery of New Promising Leads through a Novel Approach based on Network Science and Similarity Searching

Sebastián Ayala-Ruano, Yovani Marrero-Ponce, Longendri Aguilera‑Mendoza, Noel Pérez, Guillermin Agüero-Chapin, Agostinho Antunes, Ana Cristina Aguilar

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2021-tgv69-v2

Materials Chemistry

Working Paper

Stable Membraneless Complex Coacervate Microdroplets

Shang Gao, Samanvaya Srivastava

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-s4pcz

Analytical Chemistry

Working Paper

Titanium-vanadium oxide nanocomposite based solid-state dual-electrode sensor for SARS-CoV-2 nucleic acid detection

Tanvi Agarkar, Sayantan Tripathy, Vipin Chawla, Mrittika Sengupta, Souradyuti Ghosh, Ashvani Kumar

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-lh5h4

Materials Science

Working Paper

Cathodoluminescence of zinc oxide crystals grown from melt under high pressure in the presence of ytterbium oxide

Andrei N. Baranov, Mikhail V. Shestakov, Mikhail V. Chukichev, Victor A. Tafeenko, Vladimir A. Mukhanov, Vladimir L. Solozhenko

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-gsl9b-v2

Materials Science

Working Paper

How Reproducible Are Surface Areas Calculated from the BET Equation?

Johannes Osterrieth, James Rampersad, David G. Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Mark Allendorf, Vitalie Stavila, JONATHAN SNIDER, Rob Ameloot, Joao Marreiros, Conchi O. Ania, Diana C. S. Azevedo, Enrique Vilarrasa-García, Bianca F Santos, Xian-He Bu, Xe Zang, Hana Bunzen, Neil Champness, Sarah L. Griffin, Banglin Chen, Rui-Biao Lin, Benoit Coasne, Seth M. Cohen, Jessica C. Moreton, Yamil J. Colon, Linjiang Chen, Rob Clowes, François-Xavier Coudert, Yong Cui, Bang Hou, Deanna D’Alessandro, Patrick W. Doheny, Mircea Dinca, Chenyue Sun, Christian Doonan, Michael Huxley, Jack D. Evans, paolo falcaro, Raffaele Riccò, Omar K. Farha, Karam B. Idrees, Timur Islamoglu, Pingyun Feng, Huajun Yang, Ross Forgan, Dominic Bara, Shuhei Furukawa, Elisabeth Sanchez, Jorge Gascon, Selvedin Telalovic, Sujit K. Ghosha, SOUMYA MUKHERJEE, Matthew R. Hill, Muhammad Munir Sadiq, Patricia Horcajada, Pablo Salcedo-Abraira, Katsumi Kaneko, Radovan Kukobat, Jeffrey Kenvin, Seda Keskin, Susumu Kitagawa, Kenichi Otake, Ryan P. Lively, Stephen J. A. DeWitt, Philip L. Llewellyn, Bettina Lotsch, Sebastian T. Emmerling, Alexander Pütz, Carlos Martí-Gastaldo, Natalia Muñoz, Javier Garcia-Martinez, Noemi Linares, Daniel Maspoch, Jose Antonio Suarez, Peyman Moghadam, Rama Oktavian, Russell Morris, Paul Wheatley, Jorge Navarro, Camille Petit, David Danaci, Matthew Rosseinsky, Alexandros Katsoulidis, Martin Schroder, Xue Han, Sihai Yang, Christian Serre, Georges Mouchaham, David Sholl, Raghuram Thyagarajan, Daniel Siderius, Randall Q. Snurr, Rebecca B. Goncalves, Shane G. Telfer, Seok J. Lee, Valeska Ting, Jemma Rowlandson, Takeshi Uemura, Tomoya Iiyuka, Monique van der Veen, Davide Rega, Veronique Vanspeybroeck, Aran Lamaire, Sven Rogge, Krista Walton, Lukas W. Bingel, Stefan Wuttke, Jacopo Andreo, Omar Yaghi, Bing Zhang, Cafer Yavuz, Thien Nguyen, Felix Zamora, Carmen Montoro, Hong-Cai Zhou, Kirchon Angelo, David Fairen-Jimenez

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-8rhph-v3

Catalysis

Working Paper

Structurally Diverse Bench-Stable Nickel(0) Pre-Catalysts: A Practical Toolkit for In Situ Ligation Protocols

Van Tran, Nana Kim, Camille Rubel, Xiangyu Wu, Taeho Kang, Tanner Jankins, Zi-Qi Li, Matthew Joannou, Sloan Ayers, Milan Gembicky, Jake Bailey, Emily Sturgell, Brittany Sanchez, Jason Chen, Song Lin, Martin Eastgate, Steven Wisniewski, Keary Engle

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-7zjvh

Organic Chemistry

Working Paper

Two Paths to Oxidative C−H Amination Under Basic Conditions: A Theoretical Case Study Reveals Hidden Opportunities Provided by Electron Upconversion

Paul Eckhardt, Quintin Elliott, Igor Alabugin, Till Opatz

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-t6kf5

Physical Chemistry

Working Paper

Mechanochemical reaction kinetics scales linearly with impact energy

Leonarda Vugrin, Maria Carta, Stipe Lukin, Ernest Meštrović, Francesco Delogu, Ivan Halasz

Version undefined posted 11 February 2022

Posted

Feb 11, 2022

10.26434/chemrxiv-2022-cbp87

Analytical Chemistry

Working Paper

Prussian blue nanozymes with enhanced catalytic activity: size tuning and application in ELISA-like immunoassay

Pavel Khramtsov, Maria Kropaneva, Artem Minin, Maria Bochkova, Valeria Timganova, Andrey Maximov, Alexey Puzik, Svetlana Zamorina, Mikhail Rayev

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-s5jq3

Organic Chemistry

Working Paper

A C-H Activation-Based Enantioselective Synthesis of Lower Carbo[n]helicenes (n = 4-6)

Shu-Min Guo, Soohee Huh, Max Coehlo, Li Shen, Grégory Pieters, Olivier Baudoin

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-gvp7b

Theoretical and Computational Chemistry

Working Paper

Improving De Novo Molecular Design with Curriculum Learning

Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2021-37m7w-v2

Materials Chemistry

Working Paper

Programmable Living Materials Constructed with Dynamic Covalent Interface between Synthetic Polymers and B. subtilis

Hyuna Jo, Seunghyun Sim

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-rq4wv-v2

Organometallic Chemistry

Working Paper

Cooperative C–H Bond Activation by a Low-Spin d6 Iron–Aluminium Complex

Nikolaus Gorgas, Andrew White, Mark Crimmin

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-7t5h2-v2

Materials Chemistry

Working Paper

Seeded Growth of Mesoscale Quantum-Confined Semiconductor Nanoplatelets

Stephanie Tenney, Lauren Tan, Mikayla Sonnleitner, Anthony Sica, Ashley Shin, Timothy Atallah, Justin Caram

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-26pjd

Theoretical and Computational Chemistry

Working Paper

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

P. K. Ranjith, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-x4ldh

Theoretical and Computational Chemistry

Working Paper

Excited-state properties for extended systems: Efficient hybrid density functional methods.

Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, Sergey K. Chulkov, Matthew B. Watkins, Jürg Hutter

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-swkw9

Catalysis

Working Paper

1,3,2-Diazaphospholene-Catalyzed Reductive Cyclizations of Organohalides

Nicolai Cramer, Johannes Klett, Lukasz Wozniak

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-44s22

Theoretical and Computational Chemistry

Working Paper

First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-based batteries

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Timo Jacob

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-qz055

Materials Science

Working Paper

Influence of Welding Parameters on Optimization of the Tensile Strength and Peak Temperature in AISI 1020 Alloy Joints Welded by SAW

Raad Jamal Jassim, Haider Mahdi Lieth, Raheem Al-Sabur, Ahmad Alsahlani

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-ksfd5

Biological and Medicinal Chemistry

Working Paper

Exploration of expanded carbohydrate chemical space to access biological activity using microwave-induced acid condensation of simple sugars

James London, Sarah Taylor, Igor Barsukov, Alan Cartmell, Edwin Yates

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-94rpt

Chemical Engineering and Industrial Chemistry

Working Paper

A Co-Axial Microtubular Flow Battery Cell with Ultra-high Volumetric Power Density

Yutong Wu, Fengyi Zhang, Ting Wang, Po-Wei Huang, Haochen Yang, Alexandros Filippas, Yanghang Huang, Chao Wang, Huitian Liu, Xing Xie, Ryan Lively, Nian Liu

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-d8sgv

Organic Chemistry

Working Paper

Visible-Light Driven Enantioselective Radical Addition to Imines Ena-bled by Excitation of Chiral Phosphoric Acid–Imine Complex

Tatsuhiro Uchikura, Nanami Kamiyama, Toshiki Mouri, Takahiko Akiyama

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-606dn

Polymer Science

Working Paper

Unravelling the effect of non-drug spacers on a true drug-polymer and a comparative study of their antimicrobial activity

Shaifali Sartaliya, Vijayendran Gowri, Vianni Chopra, Himadri Shekhar Roy, Deepa Ghosh, Govindasamy Jayamurugan

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-pwtkb

Organic Chemistry

Working Paper

Excited state modulation in Donor-Substituted Multi-resonant Thermally Activated Delayed Fluorescence Emitters

Sen Wu, Wenbo Li, Kou Yoshida, David Hall, Subeesh Madayanad Suresh, Thomas Sayner, Junyi Gong, David Beljonne, Yoann Olivier, Ifor Samuel, Eli Zysman-Colman

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-dbbzk

Organic Chemistry

Working Paper

Construction of a Reduction-responsive DNA Microsphere using a Reduction-cleavable Spacer based on a Nitrobenzene Scaffold

Sayuri L. Higashi, Ayaka Isogami, Junko Takahashi, Aya Shibata, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Shunsuke Sawada, Shinya Tsukiji, Kazunori Matsuura, Masato Ikeda

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-j4gx5

Inorganic Chemistry

Working Paper

Mechanochemical Reduction and Doping of Cobalt (II,III) Oxide (Co3O4) by Lithium Metal: A Facile Route to LixCoyO Materials

Nathan Davison, Isabel Arce-Garcia, Jamie Gould, James Dawson, Erli Lu

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-ncw9w

Physical Chemistry

Working Paper

Exploring complex reaction networks using neural network-based molecular dynamics simulation

Qingzhao Chu, Kai H. Luo, Dongping Chen

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-qqj4j

Theoretical and Computational Chemistry

Working Paper

Automated Search For The Low-lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes

Leticia Dobler, Ricardo Oliveira

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-3wz8q

Inorganic Chemistry

Working Paper

Evidence for Low-valent Electronic Configurations in Iron–Sulfur Clusters

Alexandra Brown, Niklas Thompson, Daniel Suess

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-x058p

Chemical Engineering and Industrial Chemistry

Working Paper

Visualization of Concentration Gradients and Colloidal Dynamics under Electrodiffusiophoresis

Kun Wang, Behrouz Behdani, Carlos Silvera Batista

Version undefined posted 14 February 2022

Posted

Feb 14, 2022

10.26434/chemrxiv-2022-qkcqx

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of dimethyl, dimethoxy, and halogen ring-substituted isopropyl cyanophenylacrylates

Charles M. Rubert Pérez, Rachel L. Pride, Benjamin Y. Killam, Sara Rocus, William Schjerven, Gregory Kharas

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-j78kp

Organic Chemistry

Working Paper

Hydroxy groups enhance [2]rotaxane anion binding selectivity

Rosemary Goodwin, Andrew Docker, Hugo MacDermott-Opeskin, Heather Aitken, Megan O'Mara, Paul Beer, Nicholas White

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-7tbjx

Polymer Science

Working Paper

A One-Pot Route to Fine-Tuned Hypercrosslinked Polymer Solid Acid Catalysts

Alexander Blocher, Florian Mayer, Paul Schweng, Teresa M. Tikovits, Robert T. Woodward

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-gmmmz

Analytical Chemistry

Working Paper

Top-Down Synthesis of Luminescent Microplastics and Nanoplastics by Incorporation of Upconverting Nanoparticles for Environmental Assessment

Nadiia Yakovenko, Baptiste Amouroux, Magali Albignac, Fabrice Collin, Clément Roux, Anne-Françoise Mingotaud, Pierre Roblin, Christophe Coudret, Alexandra Ter Halle

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-c5nlv

Nanoscience

Working Paper

High Temperature Oxidation of Single Carbon Nanoparticles: Dependence on Surface Structure, and Probing Real-Time Structural Evolution via Kinetics.

Daniel Rodriguez, Chris Lau, Abigail Friese, Alexandre Magasinski, Gleb Yushin, Scott Anderson

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-3b3h8

Theoretical and Computational Chemistry

Working Paper

Methods to Calculate Electronic Excited-state Dynamics For Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Hsing-Ta Chen, Junhan Chen, Vale Cofer-Shabica, Zeyu Zhou, Vishikh Athavale, Gregory Medders, Maximilian Menger, Joseph Subotnik, Zuxin Jin

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2021-t433b-v2

Materials Science

Working Paper

Solute effects on dynamics and deformation of emulsion droplets during freezing

Sidhanth Tyagi, Cécile Monteux, Sylvain Deville

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2021-n4rl6-v2

Energy

Working Paper

Neural ordinary differential equations and recurrent Neural Networks for Predicting the State of Health of Batteries

Simona Pepe, Jiapeng Liu, Emanuele Quattrocchi, Francesco Ciucci

Version undefined posted 15 February 2022

Posted

Feb 15, 2022

10.26434/chemrxiv-2022-rd73z-v2

Biological and Medicinal Chemistry

Working Paper

Cyanine Masking: A Strategy to Test Functional Group Effects on Antibody Conjugate Targeting

Ek Raj Thapaliya, Syed Usama, Nimit Patel, Yang Feng, Joseph Kalen, Brad St Croix, Martin Schnermann

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-3j2ls

Organic Chemistry

Working Paper

Vinylogous hydrazone activation in stereoselective synthesis of 2,3-dihydro-1H-pyrrolizines – an organocatalytic, metal-free route to ketorolac

Justyna Kowalska, Beata Łukasik, Sebastian Frankowski, Lesław Sieroń, Łukasz Albrecht

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-6zglw

Theoretical and Computational Chemistry

Working Paper

Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments

Umit Volkan Ucak, Islambek Ashyrmamatov, Junsu Ko, Juyong Lee

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2021-9g274-v4

Theoretical and Computational Chemistry

Working Paper

Rationalizing the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization

Teodorico Ramalho, Daniel Leal, Leticia Braga

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-lvfn8

Nanoscience

Working Paper

Modular Redox Switching of Dinuclear Organometallic Molecular Junctions

Yuya Tanaka, Naoki Morozumi, Tatsuhiko Ohto, Satoshi Kaneko, Yasuhisa Naitoh, Hirokazu Tada, Shintaro Fujii, Tomoaki Nishino, Munetaka Akita

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-xfrpb-v2

Theoretical and Computational Chemistry

Working Paper

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Brittany P. Harding, Zachary Mauri, Aurora Pribram-Jones

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2021-j8030-v3

Catalysis

Working Paper

Metal Coordination Determines the Catalytic Activity of IrO2 Nanoparticles for the Oxygen Evolution Reaction

Danilo González, Mariona Sodupe, Luis Rodríguez-Santiago, Xavier Solans Monfort

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-w01jc

Inorganic Chemistry

Working Paper

Stable, π-conjugated radical anions of boron-nitrogen dihydroindeno[1,2-b]fluorenes

Tony Nguyen, Tyler Hannah, Warren Piers, Benjamin Gelfand

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-2zq0r

Catalysis

Working Paper

Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst

Guangjing Li, Patricia Poths, Tsugunosuke Masubuchi, Harry W. T. Morgan, Anastassia N. Alexandrova, Scott L. Anderson

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-l10k7

Theoretical and Computational Chemistry

Working Paper

Assessment of Predicting Frontier Orbital Energies for Small Organic Molecules Using Knowledge-Based and Structural Information

Zong-Rong Ye, Sheng-Hsuan Hung, Berlin Chen, Ming-Kang Tsai

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-cn9hw

Organic Chemistry

Working Paper

Visible Light Promoted Stereoselective C(sp3)-H Glycosylation for the Synthesis of C-Glycoamino Acids and C-Glycopeptides

Rupeng Qi, Chao Wang, Zijian Ma, Hongying Wang, Qiao Chen, Liangyu Liu, Da Pan, Xiaoyu Ren, Rui Wang, Zhaoqing Xu

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-xbq1j

Physical Chemistry

Working Paper

Zwitterionic Osmolytes Employ Dual Mechanisms for Resurrection of Surface Charge under Salt-stress

Susmita Sarkar, Anku Guha, T. N. Narayanan, Jagannath Mondal

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-ttm2s

Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-d5tzd

Organic Chemistry

Working Paper

A Materials Acceleration Platform for Organic Laser Discovery

Tony C Wu, Andrés Aguilar Granda, Kazuhiro Hotta, Sahar Alasvand Yazdani, Robert Pollice, Jenya Vestfrid, Han Hao, Cyrille Lavigne, Martin Seifrid, Nicholas Angello, Fatima Bencheikh, Jason E. Hein, Martin Burke, Chihaya Adachi, Alán Aspuru-Guzik

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-9zm65

Catalysis

Working Paper

Analysis of Laboratory-Evolved Flavin-Dependent Halogenases Affords a Computational Model for Predicting Halogenase Site Selectivity

Mary C. Andorfer, Declan Evans, Song Yang, Cyndi Q. He, Anna M. Girlich, Jaylie Vergara-Coll, Narayanasami Sukumar, K. N. Houk, Jared C. Lewis

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-w059p

Theoretical and Computational Chemistry

Working Paper

First hyperpolarizability of water in the bulk phase: long-range electrostatic effects included via the second hyperpolarizability

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-tvkmj

Organic Chemistry

Working Paper

Profiling Sulfur(VI) Fluorides as Reactive Functionalities for Chemical Biology Tools and Expansion of the Ligandable Proteome

Katharine Gilbert, Aini Vuorinen, Arron Aatkar, Peter Pogany, Jonathan Pettinger, Emma Grant, Joanna Kirkpatrick, Katrin Rittinger, David House, Glenn Burley, Jacob Bush

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-j8b8d-v2

Organic Chemistry

Working Paper

Photoswitching neutral homoaromatic hydrocarbons

Trung Tran Ngoc, Niklas Grabicki, Elisabeth Irran, Oliver Dumele, Teichert Johannes

Version undefined posted 16 February 2022

Posted

Feb 16, 2022

10.26434/chemrxiv-2022-6pc2z

Biological and Medicinal Chemistry

Working Paper

Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates

Bradley Doak, Rebecca Whitehouse, Kieran Rimmer, Martin Williams, Begona Heras, Sofia Caria, Olga Ilyichova, Mansha Vazirani, Biswaranjan Mohanty, Jason Harper, Martin Scanlon, Jamie Simpson

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-262lh

Physical Chemistry

Working Paper

Surface Segregation in AgAuCuPdPt High Entropy Alloy: Insights From Molecular Simulations

Chinmay Dahale, Sriram Goverapet Srinivasan, Shashank Mishra, Soumyadipta Maiti, Beena Rai

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-v76pk

Theoretical and Computational Chemistry

Working Paper

Graph-Based Molecular Pareto Optimisation

Jonas Verhellen

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-m1mk5

Physical Chemistry

Working Paper

Revealing Hydrogen Bond Dynamics between Ion Pairs in Binary and Reciprocal Ionic Liquid Mixtures

Pratik Dhakal, Sudip Kumar Das, Jindal K. Shah

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-799bz

Theoretical and Computational Chemistry

Working Paper

Singlet fission tinkertoys based on N-heterocyclic carbenes: а study with the spin-flip simplified time-dependent density functional theory method

Gergana Kostadinova, Rumen Lyapchev, Joanna Stoycheva, Lyuben Borislаvov, Alia Tadjer, Marc de Wergifosse, Julia Romanova

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-56571

Catalysis

Working Paper

Accounting for species’ thermodynamic activities changes mechanistic interpretations of electrochemical kinetic data

Kindle Williams, Aditya Limaye, Trent Weiss, Minju Chung, Karthish Manthiram

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-vk5z9

Earth, Space, and Environmental Chemistry

Working Paper

Seasonal lead release to drinking water and the effect of aluminum

Benjamin F Trueman, Aaron Bleasdale-Pollowy, Javier A Locsin, Jessica L Bennett, Wendy H Krkošek, Graham A Gagnon

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2021-59nd6-v4

Theoretical and Computational Chemistry

Working Paper

A comprehensive evaluation of the potential binding poses of fentanyl and its analogs at the µ-opioid receptor

Bing Xie, Alexander Goldberg, Lei Shi

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2021-l1hfw-v2

Analytical Chemistry

Working Paper

FTICR Mass spectrometry imaging at extreme mass resolving power using a dynamically harmonized ICR cell with 1ω or 2ω detection

Mathieu Tiquet, Raphaël La Rocca, Stefan Kirnbauer, Samuele Zoratto, Daan van Kruining, Loïc Quinton, Gauthier Eppe, Pilar Martinez-Martinez, Martina Marchetti-Deschmann, Edwin De Pauw, Johann Far

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-5w90f-v3

Materials Science

Working Paper

Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning

Roshan Patel, Carlos Borca, Michael Webb

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2021-m74c8-v2

Physical Chemistry

Working Paper

Dynamic Wetting of Photo-Responsive Arylazopyrazole Monolayers is Controlled by the Molecular Kinetics of the Monolayer

Christian Honnigfort, Leon Topp, Natalia García Rey, Andreas Heuer, Björn Braunschweig

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-dg9xr-v2

Organometallic Chemistry

Working Paper

An Ingenious Strategy to Stereoscopically Enhance the Phosphorescence Properties of Guest-Host Materials: Adding Metal Ions to Form Coordination with the Guest

Yan Guo, Kaijun Cheng, Zechen Hu, yunxiang lei, Xiaoqing Liu, Miaochang Liu, Zhengxu Cai, Huayue Wu, Xiaobo Huang, Yuping Dong

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-p18vv

Materials Chemistry

Working Paper

Bright Room-Temperature Phosphorescence from Mixed Mothballs Enabling Specific Identification of the Illegal Component

Xuepeng Zhang, Junkai Liu, Biao Chen, Xuewen He, Xueyu Li, Peifa Wei, Peng Fei Gao, Guoqing Zhang, Jacky W. Y. Lam, Ben Zhong Tang

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-mzdpm

Analytical Chemistry

Working Paper

Single Particle Inductively Coupled Plasma Mass Spectrometry with Nanosecond Time Resolution

Annika Schardt, Johannes Schmitt, Carsten Engelhard

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-rc0c2

Organic Chemistry

Working Paper

N-Aminopyridinium Reagents as Traceless Activating Groups in the Synthesis of N-Aryl Aziridines

Hao Tan, Samya Samanta, Asim Maity, David Powers

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-lmgpq

Theoretical and Computational Chemistry

Working Paper

A Step-by-step Guide on How to Construct quasi-Markov State Models to Study Functional Conformational Changes of Biological Macromolecules

Andrew Kai-hei Yik, Yunrui Qiu, Ilona Christy Unarta, Siqin Cao, Xuhui Huang

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-5gfvq

Biological and Medicinal Chemistry

Working Paper

Autoinducer-Fluorophore Conjugates Enable FRET in LuxR Proteins in Vitro and in Cells

Matthew Styles, Michelle Boursier, Margaret McEwan, Emma Santa, Margrith Mattmann, Betty Slinger, Helen Blackwell

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-wz83x

Biological and Medicinal Chemistry

Working Paper

Competitive Profiling of Ligandable Cysteines in Staphylococcus aureus with an Organogold Compound

Claudia Schmidt, Michael Zollo, Riccardo Bonsignore, Angela Casini, Stephan M. Hacker

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-0s010

Organic Chemistry

Working Paper

Access to Fluoroalkylated Azoles and 2-Acylaminoketones via Anhydride-Mediated Cleavage of NH-1,2,3-Triazoles

Vladimir Motornov, Petr Beier

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-5m2t5

Theoretical and Computational Chemistry

Working Paper

Validating Experiments for the Reaction H2 + NH2- by Dynamical Calculations on an Accurate Full-Dimensional Potential Energy Surface

Kaisheng Song, Hongwei Song, Jun Li

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2021-50n0k-v2

Materials Chemistry

Working Paper

Passive control of temperature fluctuations through a sunlight-induced spin transition in a molecule-based material

Esther Resines-Urien, Miguel Angel Garcia Garcia-Tuñon, Mar Garcia-Hernandez, Jose Alberto Rodriguez-Velamazan, Ana Espinosa De los Monteros, Jose Sanchez Costa

Version undefined posted 17 February 2022

Posted

Feb 17, 2022

10.26434/chemrxiv-2022-zg04g

Biological and Medicinal Chemistry

Working Paper

Fluorogenic and Genetically-Targeted Red-Emitting Molecular Calcium indicator

Sylvestre P. J. T. Bachollet, Nicolas Pietrancosta, Jean-Maurice Mallet, Blaise Dumat

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-g64d8

Catalysis

Working Paper

Role of a secondary coordination sphere residue in halogenation catalysis of non-heme iron enzymes

R. Hunter Wilson, Sourav Chatterjee, Elizabeth R. Smithwick, Joe J. Dalluge, Ambika Bhagi-Damodaran

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-61wck

Biological and Medicinal Chemistry

Working Paper

Inhibitory Prodrug Approach for Selective Elimination of Immunosuppressive M2 Macrophages

Floris Jacco van Dalen, Martijn Verdoes

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-hhb6c

Theoretical and Computational Chemistry

Working Paper

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-fgwj2

Organic Chemistry

Working Paper

Organolithium Gels – Simple Easily Divided Delivery Vehicles for Highly Reactive Species

Petr Slavik, Peter O'Brien, David Smith

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-q2txr

Physical Chemistry

Working Paper

Agitation of non-Brownian particles by active matrix of kinesin–microtubule motor proteins

Keisuke Meguriya, Tsuyoshi Yokoyama, Naritaka Kobayashi, Hiroshi Y. Yoshikawa, Seiichiro Nakabayashi, Ryuzo Kawamura

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-p5xsl

Organic Chemistry

Working Paper

Synthesis of melazolide B, a degraded limonoid, from a natural terpene precursor

Timothy Newhouse, Yannan Liu, Alexander Schuppe, Yizhou Zhao, Jaehoo Lee

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-g6x6n

Catalysis

Working Paper

Selective Electrochemical Reductive Amination of Benzaldehyde at Heterogeneous Metal Surfaces

Zachary Schiffer, Minju Chung, Katherine Steinberg, Karthish Manthiram

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-2s2z7

Materials Science

Working Paper

Multivariate Analysis of Peptide-Driven Nucleation and Growth of Au Nanoparticles

Kacper J. Lachowski, Kiran Vaddi, Nada Y. Naser, François Baneyx, Lilo D. Pozzo

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-jnhdn

Organic Chemistry

Working Paper

Temperature-Regulated Regiodivergent Synthesis via Alkene Migratory Hydroalkylation

Jia-Wang Wang, De-Guang Liu, Zhe Chang, Zhen Li, Yao Fu, Xi Lu

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-6853j

Materials Science

Working Paper

Enhanced optical force on mutilayered dielectric nanoparticles: Tuning material properties and nature of excitation

Sumit Yadav, Anita Devi, Arijit De

Version undefined posted 18 February 2022

Posted

Feb 18, 2022

10.26434/chemrxiv-2022-pzl3v-v2

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel alkoxy ring-substituted isobutyl phenylcyanoacrylates

Alessandra Cimino, Ashley M. Johnson, Christopher M. Myslicki, Molly R. Nealon, Derek J. O'Neill, Aisha Patel, Kayla F. Quebral, Alec S. Seng, Kat N. Shishido, Jennifer N. Stamos, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-jh920

Theoretical and Computational Chemistry

Working Paper

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Habiburrahman Zulfikri, Mátyas Pápai, Asmus Ougaard Dohn

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-3vtlc

Organic Chemistry

Working Paper

Exhaustive catalytic ortho-alkoxylation of azobenzenes: flexible access to functionally diverse yellow-light-responsive photoswitches

Adrian Müller-Deku, Oliver Thorn-Seshold

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-vpq96

Physical Chemistry

Working Paper

Quantifying Local pH Changes in Carbonate Electrolyte during Copper-Catalysed CO2 Electroreduction Using In Operando 13C NMR

Michael Schatz, Sven Jovanovic, Rüdiger-A. Eichel, Josef Granwehr

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-0qg2k

Materials Science

Working Paper

On the Optical Properties of Colloidal Silver Nanowires

Ruben F. Hamans, Matteo Parente, Aitzol Garcia-Etxarri, Andrea Baldi

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-vw6vh-v2

Earth, Space, and Environmental Chemistry

Working Paper

Sources of ambient PM2.5 exposure in 96 global cities

Mei Tessum, Susan Anenberg, Zoe Chafe, Daven Henze, Gary Kleiman, Iyad Kheirbek, Julian Marshall, Christopher Tessum

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-lvgln

Physical Chemistry

Working Paper

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Ed Harder, Robert Abel

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2021-tmsdg-v3

Chemical Engineering and Industrial Chemistry

Working Paper

Managing Conflicting Economic and Environmental Metrics in Livestock Manure Management

Yicheng Hu, Horacio Aguirre-Villegas, Rebecca Larson, Victor Zavala

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-8zzh0

Physical Chemistry

Working Paper

Inherent Promotion of Ionic Conductivity via Coherent Vibrational Strong Coupling of Water

Tomohiro Fukushima, Soushi Yoshimitsu, Kei Murakoshi

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2021-zk549-v2

Biological and Medicinal Chemistry

Working Paper

Self-reporting styrylthiazolium photopharmaceuticals: mitochondrial localisation as well as SAR drive biological activity

Li Gao, Yvonne Kraus, Andrea Stegner, Thomas Wein, Constanze Heise, Leonie von Brunn, Elena Fajardo-Ruiz, Julia Thorn-Seshold, Oliver Thorn-Seshold

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-bm5gq

Organometallic Chemistry

Working Paper

β-X vs. β-H Elimination. Selection Rules for Chemoselectivity Enabled by Mechanistic Studies

Michael Bogdos, Olivera Stepanovic, Alessandro Bismuto, Mauro Luraschi, Bill Morandi

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-50fd0

Catalysis

Working Paper

Beyond Copper: Novel Ni Foam Catalysts for Sustainable Nitrate to Ammonia Electroreduction

Anna Iarchuk, Abhijit Dutta, Peter Broekmann

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-6x1v6

Biological and Medicinal Chemistry

Working Paper

Use of Non-canonical Tyrosine Analogs to Probe Control of Radical Intermediates during Endoperoxide Installation by Verruculogen Synthase (FtmOx1)

Chi-Yun Lin, Angel L. Muñoz, Tatiana N. Laremore, Alexey Silakov, Carsten Krebs, Amie K. Boal, J. Martin Bollinger, Jr.

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-zvkk9

Theoretical and Computational Chemistry

Working Paper

Small basis set density-functional theory methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-qqgsw

Catalysis

Working Paper

Arylation of Pharmaceutically Relevant Strained Rings Using Electronically Tuned Redox-Active Esters

Daniel Salgueiro, Benjamin Chi, Pablo Garcia-Reynaga, Daniel Weix

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2022-79l4g

Theoretical and Computational Chemistry

Working Paper

Data-informed reparameterization of modified RNA and the effect of explicit water models: Application to pseudouridine and derivatives

Nivedita Dutta, Indrajit Deb, Joanna Sarzynska, Ansuman Lahiri

Version undefined posted 21 February 2022

Posted

Feb 21, 2022

10.26434/chemrxiv-2021-wphhg-v2

Materials Science

Working Paper

THE OPTIMIZATION OF HYDRATED LIME PUTTIES AND LIME MORTARS USING NOPAL PECTIN

Angélica Pérez Ramos, José Luz González Chávez, Luis Fernando Guerrero Baca, Anaí Chiken Soriano, Miguel Ángel Sánchez Espinosa

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-rgs0n

Nanoscience

Working Paper

What is the Smallest Zeolite that Could be Synthesized?

Debdas Dhabal, Andressa Bertolazzo, Valeria Molinero

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-dhxvv

Physical Chemistry

Working Paper

Chiral Recognition with Room-Temperature Phosphorescence in Guest-Host Energy-Transfer Systems

Biao Chen, Wenhuan Huang, Guoqing Zhang

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-w77t8

Theoretical and Computational Chemistry

Working Paper

GB-Score: Minimally Designed Machine Learning Scoring Function Based on Distance-weighted Interatomic Contact Features

Milad Rayka, Rohoullah Firouzi

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-f2tqx

Theoretical and Computational Chemistry

Working Paper

Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-q63wc

Biological and Medicinal Chemistry

Working Paper

Tetraphenylethene Derivatives Modulate the RNA Hairpin-G-quadruplex Conformational Equilibria in Proto-Oncogenes

Payal Gupta, Divya Ojha, Dinesh Nadimetla, Sheshanath Bhosale, Ambadas Rode

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-sl1hr

Organic Chemistry

Working Paper

Based-Catalyzed Stereoselective Thiosulfonylation of Ynones

Lin He, Jinyun Luo, Muze Lin, Guangfen Du, Zhihua Cai

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-qsjzm

Organic Chemistry

Working Paper

A Co-conformationally “Topologically” Chiral Catenane

Arnau Rodríguez-Rubio, Andrea Savoini, Florian Modicom, Patrick Butler, Stephen Goldup

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-gn5fm

Energy

Working Paper

Cryolithionite as a novel pseudocapacitive electrode material for lithium-ion capacitors

Lukas Ladenstein, Xuexue Pan, Daniel Knez, Martin Philipp, Gerald Kothleitner, Günther J. Redhammer, Qamar Abbas, Daniel Rettenwander

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-5g2bz

Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Kristian Kříž, Jan Řezáč

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-x72mz

Biological and Medicinal Chemistry

Working Paper

Polymer selection impacts the pharmaceutical profile of site specifically conjugated Interferon-α2a

Niklas Hauptstein, Paria Pouyan, Kevin Wittwer, Gizem Cinar, Oliver Scherf-Clavel, Martina Raschig, Kai Licha, Tessa Lühmann, Ivo Nischang, Ulrich S. Schubert, Christian Pfaller, Rainer Haag, Lorenz Meinel

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-j85br

Organic Chemistry

Working Paper

Chiral Arene Ligand as Stereocontroller for Asymmetric C-H Activation

Hao Liang, Weicong Guo, Junxuan Li, Jijun Jiang, Jun Wang

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-t11ww

Organic Chemistry

Working Paper

Supramolecular rotaxane-based imaging agents targeting cancer biomarkers

Faustine d'Orchymont, Jason P. Holland

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-p9wgc-v2

Catalysis

Working Paper

A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

Igor Kowalec, Lara Kabalan, Richard Catlow, Andrew Logsdail

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-2zv2m-v3

Organic Chemistry

Working Paper

Stabilization of Ethynyl-Substituted Aryl-λ3-Iodanes by Tethered N-Heterocylces

Thomas Kuczmera, Andreas Boelke, Boris Johannes Nachtsheim

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-6tggk

Theoretical and Computational Chemistry

Working Paper

Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach

Piero Procacci

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-rsvdf

Organic Chemistry

Working Paper

Amine-Catalyzed Copper-Mediated C–H Sulfonylation of Benzaldehydes via a Transient Imine Directing Group

Joe Higham, James A Bull

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2021-bhs2k-v2

Biological and Medicinal Chemistry

Working Paper

Strong anti-kinetoplastid activity of silver nanoparticle-coated biochar

Youssef Snoussi, Inés Sifaoui, Ahmed Khalil, Arvind Bhakta, Laurent Michely, Rémy Pires, Stéphane Bastide, Oleg Semyonov, Pavel Postnikov, José Enrique-Piñero Barroso, Jacob Lorenzo Morales, Mohamed Chehimi

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-wkdpt

Polymer Science

Working Paper

Controlled Assembly of AIE Active Bolaamphiphilic Macromolecules into Luminescent Organic Nanoparticles Optimized for Two-Photon Microscopy in vivo

Jean Rouillon, Laamia Ali, Kamel Hadj-Kaddour, Raphaël Marie-Luce, Mélanie Onofre, Sandrine Denis-Quanquin, Marion Jean, Muriel Albalat, Nicolas Vanthuyne, Guillaume Micouin, Akos Banyasz, Magali Gary-Bobo, Cyrille Monnereau, Chantal Andraud

Version undefined posted 22 February 2022

Posted

Feb 22, 2022

10.26434/chemrxiv-2022-g2pv8

Physical Chemistry

Working Paper

Informed Chemical Classification of Organophosphorus Compounds via Unsupervised Machine Learning of X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy

Samantha Tetef, Vikram Kashyap, Alexandra Velian, Niranjan Govind, Gerald Seidler

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-tlmm4

Physical Chemistry

Working Paper

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

Kristina Chang, Han Wang, Sonia Marggi Poullain, Jesus Gonzalez-Vazquez, Luis Banares, David Prendergast, Daniel Neumark, Stephen Leone

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-kppd6

Catalysis

Working Paper

The Simple Synthesis of High Metal Loading Single-Atom Catalysts via Chelate Fixation

Abolfazl Shakouri, Horie Adabi Firouzjaie, Karakalos G. Stavros, William E. Mustain, John R. Regalbuto, Christopher T. Williams

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-w298m-v2

Catalysis

Working Paper

Hierarchical Porous Zeolitic Imidazolate Frameworks (ZIF-8) and ZnO@N-doped Carbon for Selective Adsorption and Photocatalytic Degradation of Organic Pollutants

Hani Nasser Abdelhamid, Ahmed I.A. Soliman, Aboel-Magd A. Abdel-Wahab

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-rwvtp

Organic Chemistry

Working Paper

Aryl Fluorosulfate-Based Inhibitors that Covalently Target the SIRT5 Lysine Deacylase

Julie E. Bolding, Pablo Martín-Gago, Nima Rajabi, Luke F. Gamon, Tobias N. Hansen, Michael Jonathan Davies, Christian Adam Olsen

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-zds91

Organic Chemistry

Working Paper

Silver Trifluoroacetate Promoted Cycloisomerization of 3,5-diyn-1-ones: the direct observation of Ag intermediate and their application in synthesis

Yu He, Li Xiuming, Hong Tianyu, Yang Jing-Kui

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-cdnsx

Catalysis

Working Paper

Stabilization of Co oxide during oxygen evolution in alkaline media by the introduction of Mn oxide

Javier Villalobos, Dulce M. Morales, Denis Antipin, Götz Schuck, Ronny Golnak, Jie Xiao, Marcel Risch

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-rv7g1

Materials Chemistry

Working Paper

Densified HKUST-1 Monoliths as a Route to High Volumetric and Gravimetric Hydrogen Storage Capacity

David Madden, Daniel O'Nolan, Nakul Rampal, Robin Babu, Ceren Camur, Ali Al Shakhs, Shi-Yuan Zhang, Graham Rance, Javier Perez, Nicola Casati, Carlos Cuadrado-Collados, Denis O'Sullivan, Nicholas Rice, Thomas Gennett, Philip Parilla, Sarah Shulda, Katherine Hurst, Vitalie Stavila, Mark Allendorf, Joaquin Silvestre-Albero, Alexander Forse, Neil Champness, Karena Chapman, David Fairen-Jimenez

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-536jc

Biological and Medicinal Chemistry

Working Paper

A brominated carbazole with antibiotic adjuvant activity displays pleiotropic effects in MRSA’s transcriptome

Brianna Viering, Taylor Cunningham, Ashley King, Meghan Blackledge, Heather Miller

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-ct89v

Catalysis

Working Paper

Spectroelectrochemistry of water oxidation kinetics in molecular versus heterogeneous oxide iridium electrocatalysts

Carlota Bozal-Ginesta, Reshma R. Rao, Camilo A. Mesa, Yuanxing Wang, Yanyan Zhao, Gongfang Hu, Daniel Antón-García, Ifan E.L. Stephens, Erwin Reisner, Gary W. Brudvig, Dunwei Wang, James R. Durrant

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-crsl2

Earth, Space, and Environmental Chemistry

Working Paper

Global, High-Resolution, Reduced-Complexity Air Quality Modeling for PM2.5 Using InMAP (Intervention Model for Air Pollution)

Sumil Thakrar, Christopher Tessum, Joshua Apte, Srinidhi Balasubramanian, Dylan B Millet, Spyros Pandis, Julian D. Marshall, Jason Hill

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2021-wn21q-v3

Catalysis

Working Paper

Syntheses and activities of indol-2-ylidene-ligated ruthenium-based olefin metathesis catalysts

Minseop Kim, Hyunho Kim, Seyong Kim, Sukwon Hong, Eunsung Lee

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-k9q4j

Materials Science

Working Paper

Controlled CVD growth of highly <111>-oriented 3C-SiC

Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Lars Ojamäe, Henrik Pedersen

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-0z38x

Organic Chemistry

Working Paper

Iterative Synthesis of 1,3-Polyboronic Esters with High Stereocontrol: Applications to Bahamaolide A and Polyfunctionalised Hydrocarbons

Sheenagh Aiken, Joe Bateman, Hsuan-Hung Liao, Alex Fawcett, Teerawut Bootwicha, Paolo Vincetti, Eddie Myers, Adam Noble, Varinder Aggarwal

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-g2h9s

Organometallic Chemistry

Working Paper

The Nature of Metal-Metal Bonding in Re- and Os-Corrole Dimer

Aqeel A. Hussein, Mohammed Obies

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-f7tc8

Materials Chemistry

Working Paper

Modulating Electronic Properties of Dinitrosoarene Polymers

Lujo Matasović, Barbara Panić, Matej Bubaš, Hrvoj Vančik, Ivana Biljan, Igor Rončević

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2021-nxvdr-v3

Organic Chemistry

Working Paper

Umpolung AlaB Reagents for the Synthesis of Non-Proteogenic Amino Acids, Peptides and Proteins

Feng Zhu, Eric Miller, Wyatt Powell, Kelly Johnson, Alexander Beggs, Garrett Evenson, Maciej Walczak

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-tds1m

Catalysis

Working Paper

Two step activation of Ru‐PN3P pincer catalysts for CO2 hydrogenation

Alex Tossaint, Christophe Rebreyend, Vivek Sinha, Manuela Weber, Stefano Canossa, Evgeny Pidko, Georgy Filonenko

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-vnvzl

Polymer Science

Working Paper

Revisiting Catalan Numbers: An AB2 Polymerization Perspective

Surbhi Khewle, Pratyush Dayal, Neeldhara Misra, Ravi Anand Singh

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-kps2z

Biological and Medicinal Chemistry

Working Paper

COVID-19 Omicron variant-inhibitory in silico evidence for phytocompounds of an ancient Ayurvedic formulation

Sharanya CS, Abhitaj J, Sabu A, Haridas M

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-wwnts

Polymer Science

Working Paper

Biodegradable Peptide Polymers as Alternatives to Antibiotics Used in Aquaculture

Pengcheng Ma, Yueming Wu, Weinan Jiang, Ning Shao, Min Zhou, Yuan Chen, Jiayang Xie, Zhongqian Qiao, Runhui Liu

Version undefined posted 23 February 2022

Posted

Feb 23, 2022

10.26434/chemrxiv-2022-gjzh3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel dimethyl and dimethoxy ring-substituted isobutyl phenylcyanoacrylates

Alessandra Cimino, Ehxciquiel M. Camacho, Samantha M. Evans, Daniela Garza, Dylan A. Gregory, Julia C. Petrescu, Margaux J.E. Rocha, Brian J. Scannell, Katelyn M. Schreck, Mikal Zuljevic, Sara M. Rocus, William Schjerven, Gregory B Kharas

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-xjsm6

Theoretical and Computational Chemistry

Working Paper

How do the Mutations in PfK13 Protein Promote Anti-malarial Drug Resistance?

Shikha Sharma, Md. Ehesan Ali

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-jzsx2

Theoretical and Computational Chemistry

Working Paper

The right substituent, at the right place : predicting the modulation of UV-visible absorption and emission of mono-substituted pyrido[2,3,4-kl]acridines by electron density variations analysis

Martin Tiano, Chloé Courdurié, Pauline Colinet

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2021-5dblp-v2

Organic Chemistry

Working Paper

Radical Hydrodifluoromethylation of Unsaturated C-C Bonds via an Electroreductively Triggered Two-pronged Approach

Seonyoung Kim, Keon Ha Hwang, Hyeong Gyu Park, Jaesung Kwak, Hyuk Lee, Hyunwoo Kim

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-9dlr9

Theoretical and Computational Chemistry

Working Paper

Micellar Composition Affects Lipid Accretion Kinetics in Molecular Dynamics Simulations

Amit Kahana, Doron Lancet, Zoltan Palmai

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-3s4zj

Inorganic Chemistry

Working Paper

Layer-by-Layer Deposition of 2D CdSe/CdS Nanoplatelets and Polymers for Photoluminescent Composite Materials

Fuzhao Li, Lars F. Klepzig, Nils Keppler, Peter Behrens, Nadja C. Bigall, Henning Menzel, Jannika Lauth

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-m21qr

Analytical Chemistry

Working Paper

Construing the communication between powerhouse and ribosomal factory of cell: A small molecular viscometer comes to the rescue

Tanoy Dutta, Sreeparna Das, Ishaan Gupta, Apurba Koner

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-b5wdx

Agriculture and Food Chemistry

Working Paper

Multi-scale imaging of protein oxidation in mayonnaise

Suyeon Yang, Machi Takeuchi, Heiner Friedrich, John P. M. van Duynhoven, Johannes Hohlbein

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-jf4k0

Organic Chemistry

Working Paper

Chemoselective, Metal-free, (Hetero)Arene Electroreduction Enabled by Rapid Alternating Polarity

Kyohei Hayashi, Jeremy Griffin, Kaid Harper, Yu Kawamata, phil baran

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-8ptd2

Biological and Medicinal Chemistry

Working Paper

Assembly of π-Conjugated Helical Peptides into a Porous and Evolvable Protein-like Lattice

Sherrie Heinz-Kunert, Ashma Pandya, Viet Thuc Dang, Phuong Nguyen Tran, Sabari Ghosh, Dan McElheny, Bernard Santarsiero, Zhong Ren, Andy Nguyen

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-c9f7q

Catalysis

Working Paper

Photocatalytic selective 1,2-hydroxyacylmethylation of 1,3-dienes with sulfur ylides as source of alkyl radicals

Shuang-Hua Xu, Dong-Mei Yan, Li Rao, Min Jiang, Ya-Li Wu, Wen-Jing Xiao, Jia-Rong Chen

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-00hdz

Chemical Engineering and Industrial Chemistry

Working Paper

Bayesian Optimization of Computer-Proposed Multistep Synthetic Routes on an Automated Robotic Flow Platform

Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-xl27m

Inorganic Chemistry

Working Paper

Synthesis, Structure and Thermal Properties of Volatile Group 11 Triazenides as Potential Precursors for Vapor Deposition

Rouzbeh Samii, Anton Fransson, David Zanders, Atilla Varga, Sean Barry, Lars Ojamäe, Vadim Kessler, Nathan J. O'Brien

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-33s1j

Theoretical and Computational Chemistry

Working Paper

Optimising the β-lactam Parameters Using the Force Field Toolkit

Qiyang Wu, Songyan Xia, Frank Otto, Tzong-Yi Lee, Hsien-Da Huang, Ying-Chih Chiang

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2022-dpcbt

Organic Chemistry

Working Paper

The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules

Alexander Howarth, Jonathan Goodman

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2021-2blsb-v7

Biological and Medicinal Chemistry

Working Paper

Development of a NanoBRET assay to validate inhibitors of Sirt2-mediated lysine deacetylation and defatty-acylation that block prostate cancer cell migration

Anja Vogelmann, Matthias Schiedel, Nathalie Wössner, Annika Merz, Daniel Herp, Sören Hammelmann, Arianna Colcerasa, Garrison Komaniecki, Jun Young Hong, Manuela Sum, Eric Metzger, Emilia Neuwirt, Lin Zhang, Oliver Einsle, Olaf Groß, Roland Schüle, Hening Lin, Wolfgang Sippl, Manfred Jung

Version undefined posted 24 February 2022

Posted

Feb 24, 2022

10.26434/chemrxiv-2021-1r1dn-v2

Biological and Medicinal Chemistry

Working Paper

Computational exploration of the dual role of the phytochemical fortunellin: antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host

Shivangi Agrawal, Ekta Pathak, Vibha Mishra, Afifa Parveen, Sunil Kumar Mishra, Parameswarappa S Byadgi, Shushil Dubey, Ashvanee Kumar Chaudhary, Vishwambhar Singh, Rameshwar Nath Chaurasia, Neelam Atri, Rajeev Mishra

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-djv9k

Materials Science

Working Paper

Hyperthermia-induced in situ drug amorphization by superparamagnetic nanoparticles in oral dosage forms

Shaquib Rahman Ansari, Nele-Johanna Hempel, Shno Asad, Peter Svedlindh, Christel A. S. Bergström, Korbinian Löbmann, Alexandra Teleki

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-bsnlw

Materials Science

Working Paper

Cubosome-Induced Topological Transformations in Giant Vesicles

Zexi Xu, Michael Rappolt, Arwen Tyler, Paul Beales

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-6pbbv

Organic Chemistry

Working Paper

Reagent Free Light-Driven Site Selective Carbon-Carbon Coupling of Aliphatic Alcohols with 1,4-Naphthoquinones

Raushan Kumar Jha, Aditya Upadhyay, Kanika Kanika, Saket Jain, Neena KA, SANGIT KUMAR

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-mg5zl

Theoretical and Computational Chemistry

Working Paper

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Arif Ullah, Pavlo O. Dral

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2021-d2ksx-v2

Agriculture and Food Chemistry

Working Paper

Sulfur-assisted urea synthesis from carbon monoxide and ammonia in water

Norio Kitadai, Satoshi Okada, Akiko Makabe, Eiji Tasumi, Masayuki Miyazaki

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-qwcjz

Chemical Engineering and Industrial Chemistry

Working Paper

Physics-based neural networks for simulation and synthesis of cyclic adsorption processes

Sai Gokul Subraveti, Zukui Li, Vinay Prasad, Arvind Rajendran

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2021-lm2sl-v2

Theoretical and Computational Chemistry

Working Paper

The Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

Thomas E. Gartner III, Kelly M. Hunter, Eleftherios Lambros, Alessandro Caruso, Marc Riera, Gregory R. Medders, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, Francesco Paesani

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2021-bsk4b-v2

Theoretical and Computational Chemistry

Working Paper

Hybrid QM/MM free energy evaluation of drug-resistant mutational effect on binding of an inhibitor Indinavir to HIV-1 protease

Masahiko Taguchi, Ryo Oyama, Masahiro Kaneso, Shigehiko Hayashi

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2021-p6t0r-v5

Catalysis

Working Paper

Hydride state accumulation in native [FeFe]-hydrogenase with the physiological reductant H2 supports its catalytic relevance

Moritz Senger, Tobias Kernmayr, Marco Lorenzi, Holly J. Redman, Gustav Berggren

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-0hvmh

Materials Chemistry

Working Paper

Phospholipid-porphyrin conjugates: deciphering the driving forces behind their supramolecular assemblies

Louis-Gabriel Bronstein, Agota Toth, Paul Cressey, Véronique Rosilio, Florent Di Meo, Ali Makky

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-b534m

Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-kg3s5

Materials Chemistry

Working Paper

Proton Hyperpolarization Relay from Nanocrystals to Liquid Water

Naoto Matsumoto, Koki Nishimura, Nobuo Kimizuka, Yusuke Nishiyama, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-zrnh5

Organic Chemistry

Working Paper

Homochiral β-CF3, -SCF3 and -OCF3 secondary alcohols: catalytic stereoconvergent synthesis, bioactivity and flexible crystals

Andrej Emanuel Cotman, Pavel A. Dub, Maša Sterle, Matic Lozinšek, Jaka Dernovšek, Živa Zajec, Tihomir Tomašič, Dominique Cahard

Version undefined posted 25 February 2022

Posted

Feb 25, 2022

10.26434/chemrxiv-2022-0dn37

Organic Chemistry

Working Paper

Merging Rh-catalyzed C-H Functionalization and Cascade Cyclization to Enable Propargylic Alcohols as Three-Carbon Synthons: Experimental and Computational Investigations

Prajyot Nagtilak, Manoj Mane, Supreeth Prasad, Luigi Cavallo, Dean Tantillo, Manmohan Kapur

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-24zf4-v2

Organic Chemistry

Working Paper

Programmed Polyene Cyclization Enabled by Chromophore Disruption

James Frederich, Megan Solans, Vitalii Basistyi, James Law, Noah Bartfield

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-npd5r-v2

Organic Chemistry

Working Paper

Bioorthogonal, fluorogenic targeting of voltage-sensitive fluorophores for visualizing membrane potential dynamics in cellular organelles

Pavel Klier, Anneliese Gest, Julia Martin, Ryan Roo, Marisol Navarro, Lauren Lesiak, Parker Deal, Neville Dadina, Jonathan Tyson, Alanna Schepartz, Evan Miller

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-db0kk

Organic Chemistry

Working Paper

Palladium Catalyzed Asymmetric Hydrophosphination of Internal Alkynes: Access to Phosphine-Functionalized Axially Chiral Olefins

Danqing Ji, Jierui Jing, Yi Wang, Zisong Qi, Fen Wang, Xingwei Li

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2021-8rtq4-v2

Theoretical and Computational Chemistry

Working Paper

Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence

Jun-Zhong Xie, Xu-Yuan Zhou, Dong Luan, Hong Jiang

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-0kdtn

Energy

Working Paper

Learning the laws of lithium-ion electrolyte transport using symbolic regression

Eibar Flores, Christian Wölke, Peng Yan, Martin Winter, Tejs Vegge, Isidora Cekic-Laskovic, Arghya Bhowmik

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-nmmd4

Inorganic Chemistry

Working Paper

Singly- and Triply-Linked Magnetic Porphyrin Lanthanide Arrays

Jeff Van Raden, Dimitris Alexandropoulos, Michael Slota, Simen Sopp, Taisuke Matsuno, Amber Thompson, Hiroyuki Isobe, Harry Anderson, Lapo Bogani

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-1hqfc

Materials Chemistry

Review

Virus Like Particles: A Self-Assembled Toolbox for Cancer Therapy

Arezoo Shahrivarkevishahia, Laurel M. Hagge, Olivia R Brohlin, Sneha Kumari, Ryanne Ehrman, Candace Benjamin, Jeremiah Gassensmith

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-bhjbr

Nanoscience

Working Paper

Bending a Photonic Wire into a Ring

Henrik Gotfredsen, Jieren Deng, Jeff Van Raden, Marcello Righetto, Janko Hergenhahn, Michael Clarke, Abigail Bellamy-Carter, Jack Hart, James O’Shea, Tim Claridge, Fernanda Duarte, Alexander Saywell, Laura Herz, Harry Anderson

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-6b0pc

Organic Chemistry

Working Paper

Regioselective Morita-Baylis-Hillman Reaction with N-Alkylpyridinium Salts as Electrophiles

Abhishek Pareek, Marcin Kalek

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-9r2kk

Catalysis

Working Paper

Intermolecular amination of allenes via twofold photocatalytic nitrene transfer reactions

Yujing Guo, Claire Empel, Chao Pei, Hao Fang, Sripati Jana, Rene M. Koenigs

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-7rzxw

Organometallic Chemistry

Working Paper

Hydrogen bonds promote site-selective phenol functionalization enabled by Cl- anion

Yaya Wang, Kairui Zhang, Ruyi Li, Heng Luo, Zhujun Shi, Xiaochen wang, Qian Peng

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-f4x37

Organic Chemistry

Working Paper

Synthesis of 3-epi-Hypatulin B Featuring a Late-Stage Photo-Oxidation in Flow

Stefan Leisering, Sebastian Ponath, Kamar Shakeri, Alexandros Mavroskoufis, Merlin Kleoff, Patrick Voßnacker, Simon Steinhauer, Manuela Weber, Mathias Christmann

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-jjkk3

Energy

Working Paper

Spatial variation in cost of electricity-driven continuous ammonia production in the United States

Abhishek Bose, Nikifar Lazouski, Michal Gala, Karthish Manthiram, Dharik Mallapragada

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-kdd5s

Catalysis

Working Paper

A spin promotion effect in catalytic ammonia synthesis

Ang Cao, Vanessa Jane Bukas, Vahid Shadravan, Zhenbin Wang, Jakob Kibsgaard, Hao Li, Ib Chorkendorff, Jens Kehlet Nørskov

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-vntk6

Physical Chemistry

Working Paper

Clusteroluminescence in Maleimide: from Well-Known Phenomenon to Unknown Mechanism

Yuan Xie, Dan Liu, Haoke Zhang, Dong Wang, Zheng Zhao, Ben Zhong Tang

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-vznv4

Physical Chemistry

Working Paper

Trapping an Oxidized and Protonated Intermediate of the [FeFe]-Hydrogenase Cofactor under Mildly Reducing Conditions

Moritz Senger, Jifu Duan, Mariia V. Pavliuk, Ulf-Peter Apfel, Michael Haumann, Sven Stripp

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-j702p

Theoretical and Computational Chemistry

Working Paper

PaRoutes: a framework for benchmarking retrosynthesis route predictions

Samuel Genheden, Esben Bjerrum

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-wk8c3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel oxy ring-disubstituted isobutyl phenylcyanoacrylates

Megan Bailey, Margaret A. Barcinski, Adrian L. Galloway, Alyssa M. Guzman, Syed Hussaini, Naimah A. Khatib, Elli D.R. Parisi, Tripp Tuff, Brockton D. Williams, Sara Rocus, William Schjerven, Gregory B. Kharas

Version undefined posted 28 February 2022

Posted

Feb 28, 2022

10.26434/chemrxiv-2022-ctz02

Archive February 2022

Molecularly Engineered PEG-TRAP Conjugates for Platelet Activation and Accelerated Hemostasis

An Open Platform for Large Scale LC-MS-Based Metabolomics

Synthesis and styrene copolymerization of novel phenoxy ring-substituted isopropyl phenylcyanoacrylates

Effect of the alkyl linker length on the photoisomerization of hydrazone switches on metal surfaces

Photoelectrocatalytic biosynthesis fueled by microplastics

Reference Raman Spectrum and Mapping of Cryptosporidium parvum Oocysts

On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

Concvar: A computer program for simulating concentration variation of complex chemical reactions

Room-Temperature Reversible Chemisorption of Carbon Monoxide on Nickel(0) Complexes

Reaction of irbesartan with nitrous acid produces irbesartan oxime derivatives, rather than N-nitrosoirbesartan

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Salt enrichment and dynamics in the interface of supercooled aqueous droplets

Single Molecule Magnetism in Linear Fe(I) Complexes with Aufbau and non-Aufbau ground-state

Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation

A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo

All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System

Imaging Orientation of a Single Molecular Hierarchical Self-Assembled Sheet: The Combined Power of a Vibrational Sum Frequency Generation Microscopy and Neural Network

A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors

Catalytic Addition of Nitroalkanes to Unactivated Alkenes via Directed Carbopalladation

VIRTUAL SCREENING OF CYANOBACTERIAL METABOLITES AS INHIBITORS OF SARS-CoV-2 HOST CELL ENTRY, VIRAL REPLICATION, AND HOST IMMUNITY MODULATION INFECTIVE MECHANISMS

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Exploring Isovalent Substitution of Lead with Nickel in Methylammonium Lead Iodide Perovskites

Enhanced Hydrophobicity of CeO2 Thin Films by Surface Engineering

(CAAC)Copper Catalysis Enables Regioselective Three-Component Carboboration of Terminal Alkynes

Evaluating the use of absolute binding free energy in the fragment optimization process.

A Comparative Evaluation of Indirect Sequence-Specific Magnetoextraction-aided Fluorescence and Electrochemical LAMP with SARS-CoV-2 Nucleic Acid as the Analyte

Atomic force microscopy characterization of polyethylene terephthalate grafting with poly(styrene sulfonate)

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Lithium intercalation mechanisms and critical role of multi-doping in LiFexMn2-x-yTiyO4 as high-capacity cathode material for Lithium-ion batteries

Property-selected Asymmetric Azobenzenes for Photoswitchable Ligands

Complex coacervation and compartmentalized conversion of prebiotically relevant metabolites

Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks

Correlative Analysis of Ion Concentration Profile and Surface Nanoscale Topography Changes using Operando Scanning Ion Conductance Microscopy

The folic acid metabolite 7,8-dihydrofolate can decrease the interactions of ACE2 with the Wild type, but not with the Beta and Delta SARS-CoV-2 variants: A silico study.

Stereocontrolled Acyclic Diene Metathesis Polymerization

Laser-Induced Graphene-Based Electrochemical Sensor for 4-Nitrophenol from Polyimide and Polyethersulfone Precursors

MATRIX EXPONENTIAL SOLUTIONS OF FIRST-ORDER CHEMICAL NETWORKS

Display Selection of a Hybrid Foldamer-Peptide Macrocycle

Visualizing the Avogadro Number

Phenanthroimidazole-based Covalent Organic Frameworks with Enhanced Activity for the Photocatalytic Hydrogen Evolution Reaction

ChemPlot, a Python library for chemical space visualization

SupraFit - An Open source Qt based fitting application to determine stability constants from titration experiments

Towards hydrogen and halogen bonded frameworks based on 3,5-bis(triazolyl)pyridinium motifs

Applicability Domain of Polyparameter Linear Free Energy Relationship Models Evaluated by Leverage and Prediction Interval Calculation

A Statistical Representation of Stacking Disorder in Layered Covalent Organic Frameworks

A Biopolymer Superabsorbent Based on Alginate-Carboxymethyl Cellulose Quasi-cryogels

PROTAC technology as a Novel tool to identify the target of lathyrane diterpenoids

Emission and Absorption Tuning in MR-TADF B,N-Doped Hep-tacenes: Towards Ideal-Blue Hyperfluorescent OLEDs

Non-Resonant Probing of the Methyl Fragment at 213 nm following 266nm Photolysis of Methyl Iodide

Towards fully ab initio modeling of soot formation in a nanoreactor

Accurate, Affordable, and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network

Carbon Dioxide-Mediated Desalination

Free and Open Source Software for Computational Chemistry Education

Synthesis of 4-Imidazolidinones from Diamides and Ethynyl Benzio- doxolones vis Double Michael Addition: Ethynyl Benziodoxolones as Electrophilic Ynol Synthons

Chemical Synthesis of Human Selenoprotein F and Elucidation of Its Thiol-Disulfide Oxidoreductase Activity

Computational Evolution of High-Performing Unfused Non-Fullerene Acceptors for Organic Solar Cells

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

Surface sulfation of crab chitin for anisotropic swelling and nanodispersion

Structure and biosynthesis of desmamides A-C, lipoglycopeptides from the endophytic cyanobacterium Desmonostoc muscorum LEGE 12446

Fluorofoldamer-Based Salt- and Proton-Rejecting Artificial Water Channels for Ultrafast Water Transport

Dynamic Amino Acid Side-Chains Grafting on Folded Peptide Backbone

Revisiting Edge-Sites of 𝜸-Al2O3 Using Needle- Shaped Nanocrystals and Recoupling-Time Encoded {27Al}-1H D-HMQC NMR Spectroscopy

Synthesis and copolymerization of novel oxy ring-substituted isopropyl cyanoarylacrylates

Early dynamics of the emission of solvated electrons from nanodiamonds in water

Arsenic(V) Immobilization in Fly Ash and Lead-Zinc Mine Tailing-based Geopolymer: Performance and Mechanism Insight

PRospective EnvironMental Impact asSEment (premise): a streamlined approach to producing databases for prospective Life Cycle Assessment using Integrated Assessment Models

Reduction of Secondary Amides to Imines Catalysed by Schwartz’s Reagent

PdII-Catalyzed Site-selective β- and γ-C(sp3)−H Arylation of Primary Aldehydes Controlled by Transient Directing Groups

A Sweet Introduction to the Mathematical Analysis of Time-Resolved Spectra and Complex Kinetic Mechanisms: The Chameleon Reaction Revisited

Data-Driven Analysis of High-Throughput Experiments on Liquid Battery Electrolyte Formulations: Unraveling the Impact of Composition on Conductivity

Concise Total Synthesis and Stereochemical Assignment of (–)-Psychotridine.

Nonequilibrium Regulation of Interfacial Chemistry for Dissipative Supramolecular Assembly of Macroscopic Hydrogels

Controlling the Emitter Orientation in Solution-processed Films through Introduction of Mesogenic Groups within a Multi-resonance Thermally Activated Delayed Fluorescence Emitter

Electroaffinity Labeling: A New Platform for Chemoproteomic-based Target Identification

Smartphone-Read Phage Lateral Flow Assay for Point-of-Care Detection of SARS-CoV-2 Infection

Adsorption Isotherm of Methylene blue dye on Sorghum husk and ground nut shell

Construction of Seven-Membered Cycles through Base Promoted [4+3] Domino Annulation of Crotonate-derived Sulfur Ylides with Diene

A Folding-Based Electrochemical Aptasensor for the Single-Step Detection of the SARS-CoV-2 Spike Protein