Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2022-5x13g-v2

Posted

Nov 01, 2022

Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

10.26434/chemrxiv-2022-c1ctc-v2

Posted

Nov 01, 2022

Hyunsung Min, Alexander R. Craze, Matthew J. Wallis, Ryuya Tokunaga, Takahiro Taira, Yutaka Hirai, Mohan M. Bhadbhade, Daniel J. Fanna, Christopher E. Marjo, Shinya Hayami, Leonard F. Lindoy, Feng Li

Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face-Centered FeII8MII6 Cubic Cage

10.26434/chemrxiv-2022-l8t6w-v2

Posted

Nov 01, 2022

Anup Rana, Leandro Cid Gomes, João S. Rodrigues, Dalia M. M. Yacout, Hugo Arrou-Vignod, Johan Sjölander, Nathalie Proos Vedin, Ouissam El Bakouri, Karin Stensjö, Peter Lindblad, Leena Andersson, Cecilia Sundberg, Mathias Berglund, Pia Lindberg, Henrik Ottosson

A Combined Photobiological-Photochemical Route to C10 Cycloalkane Jet Fuels from Carbon Dioxide via Isoprene

10.26434/chemrxiv-2022-wh442-v4

Posted

Nov 01, 2022

Salvador R G Balestra, Bruno Martínez-Haya, Norge Cruz-Hernández, Dewi W. Lewis, Scott M. Woodley, Rocío Semino, Guillaume Maurin, A. Rabdel Ruiz-Salvador, Said Hamad

Atomistic insights into the pre-nucleation phase of Zeolitic Imidazolate Frameworks growth

10.26434/chemrxiv-2022-g1trc-v2

Posted

Nov 01, 2022

Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

10.26434/chemrxiv-2022-6w101-v2

Posted

Nov 01, 2022

Guangrong Peh, Terence Tay, Lee Ling Tan, Elaine Tiong, Yi Ling Goh, Suming Ye, Fu Lin, Cheryl Jia Xin Tan, Yong Zi Tan, Joel Wong, Huimin Zhao, Fong Tian Wong, Ee Lui Ang, Yee Hwee Lim

Site-selective Chlorination of Pyrrolic Heterocycles by Flavin Dependent Enzyme PrnC

10.26434/chemrxiv-2022-t1mrn

Posted

Nov 01, 2022

Alessandra Toniato, Jan Unsleber, Alain Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

10.26434/chemrxiv-2022-gd0q9

Posted

Nov 01, 2022

Taeho Kang, Yue Fu, Rei Matsuura, Anna Liu, Tanner Jankins, Arnold Rheingold, Jake Bailey, Milan Gembicky, Peng Liu, Keary Engle

Synthesis and Characterization of Post-β-Carbon-Elimination Organopalladium Complexes

10.26434/chemrxiv-2022-8wbgn

Posted

Nov 01, 2022

Seongmin Park, Mingeun Kim, Yuxi Lin, Mannkyu Hong, Geewoo Nam, Adam Mieczkowski, Young-Ho Lee, Mi Hee Lim

Strategies for developing flavonoids with multiple reactivities against pathological features in Alzheimer’s disease

10.26434/chemrxiv-2022-2pclz

Posted

Nov 01, 2022

Chemical Education

Dissecting the polymorphism of chemical potential numerically and analytically

Yingbin Ge

10.26434/chemrxiv-2022-b80f6

Posted

Nov 01, 2022

André M. T. Muthig, Ondrej Mrozek, Thomas Ferschke, Maximilian Rödel, Björn Ewald, Julia Kuhnt, Carsten Lenczyk, Jens Pflaum, Andreas Steffen

Mechano-Stimulus and Environment Dependent Circularly Polar-ized TADF in Chiral Copper(I) Complexes and their Application in OLEDs

10.26434/chemrxiv-2022-mffbp

Posted

Nov 01, 2022

Miao Wang, Hui Kong, Jian Wang

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

10.26434/chemrxiv-2022-9902f

Posted

Nov 01, 2022

Weiping ZHOU, Arnaud Voituriez

Asymmetric [3,3]-Sigmatropic Rearrangement of Sulfoniums for the Synthesis of Quaternary Center-Containing Polycyclic Molecules: Application to the Total Synthesis of Myrmenaphthol A

10.26434/chemrxiv-2022-qkrrh

Posted

Nov 01, 2022

Synthesis of gem-diboromethyl substituted bicyclo[1.1.1]pentanes and their application in palladium-catalysed cross couplings

Xiaoshen Ma, Yuan Jiang

10.26434/chemrxiv-2022-96vc8

Posted

Nov 01, 2022

Maya Khatun, Pratik Sarkar, Sunanda Panda, Lazumla T Sherpa, Anakuthil Anoop

Nanoclusters and Nanoalloys of Group 13 elements B, Al, and Ga: Benchmark, structure, and property analysis

10.26434/chemrxiv-2022-rrrpn

Posted

Nov 01, 2022

Jerome Eberhardt, Stefano Forli

WaterKit: thermodynamic profiling of protein hydration sites

10.26434/chemrxiv-2022-grlsr

Posted

Nov 01, 2022

Darshita Budhadev, James Hooper, Cheila Rocha, Inga Nehlmeier, Amy Madeleine Kempf, Markus Hoffmann, Nadine Krüger, Dejian Zhou, Stefan Pöhlmann, Yuan Guo

A Polyvalent Nano-Lectin Potently Neutralizes SARS-CoV-2 by Targeting Glycans on the Viral Spike Protein

10.26434/chemrxiv-2022-85dz9

Posted

Nov 01, 2022

Lars Kuhn, Stefan Weber, Joachim Bargon, Teodor Parella, Míriam Pérez-Trujillo

Illuminating the Human Metabolome: Selective Detection of Multiple Metabolites in Unaltered Biofluids via Hyperpolarisation-Enhanced NMR Spectroscopy

10.26434/chemrxiv-2022-7x7f7

Posted

Nov 01, 2022

Anuj Yadav, Zhenxiang Zhao, Yourong Weng, Sarah Gardner, Catharine Brady, Oliver Pichardo Peguero, Jefferson Chan

Hydrolysis-resistant ester-based linkers enable ABS probe development for NIR bioluminescent imaging of hypoxia

10.26434/chemrxiv-2022-f8720

Posted

Nov 01, 2022

Marissa Clapson, Connor Durfy, Devon Facchinato, Marcus Drover

On the Realties of Base Metal Catalysis: An Overview

10.26434/chemrxiv-2022-79ld5

Posted

Nov 01, 2022

Leroy Cronin, S. Hessam Mehr, Dario Caramelli

Digitizing Chemical Discovery with a Bayesian Explorer for Interpreting Reactivity Data

10.26434/chemrxiv-2022-t5qqx

Posted

Nov 01, 2022

James L. Douthwaite, Ruheng Zhao, Eunjae Shim, Babak Mahjour, Paul Zimmerman, TIMOTHY CERNAK

The Formal Cross-Coupling of Amines and Carboxylic Acids to Form sp3–sp2 Carbon–Carbon Bonds

10.26434/chemrxiv-2022-mtlwb

Posted

Nov 01, 2022

Nanning Petersen, Martin Girard, Andreas Riedinger, Omar Valsson

The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets

10.26434/chemrxiv-2022-mw1cs-v3

Posted

Nov 01, 2022

Sohyun Park, Eunchan Kim, Youngjin Choi, Jiung Jang, Kyungwon Kwak, Minhaeng Cho, Hyo Jae Yoon

Thermoresponse of Odd-Even Effect in Self-Assembled Monolayers

10.26434/chemrxiv-2022-gmnhz

Posted

Nov 01, 2022

Ondřej Mrózek, Mousree Mitra, Benjamin Hupp, Andrey Belyaev, Nora Lüdtke, Dorothee Wagner, Cui Wang, Oliver Wenger, Christel M. Marian, Andreas Steffen

An Air- and Moisture-stable Zinc(II) Carbene Dithiolate Dimer Showing Fast TADF and Dexter Energy Transfer Catalysis

10.26434/chemrxiv-2022-j0rbs

Posted

Nov 01, 2022

Leonardo Baptista, Amaury de Almeida

Phosphine reactivity and its implications for pyrolysis experiments and astrochemistry

10.26434/chemrxiv-2022-sb307

Posted

Nov 01, 2022

Chen-Hui Yuan, Xiao-Xia Wang, Lei Jiao

Ligand-Enabled Pd(II)-Catalyzed Enantioselective β-C(sp3)-H Arylation of Aliphatic Tertiary Amides

10.26434/chemrxiv-2022-14j64

Posted

Nov 01, 2022

Xin Zhang, Shuo Tong, Jieping Zhu, Mei-Xiang Wang

Inherently Chiral Calixarenes from Catalytic Enantioselective Transannular Arene-Arene Cross-Coupling Reaction

10.26434/chemrxiv-2022-cdz8g

Posted

Nov 01, 2022

Soft Potato: an open source electrochemical simulator and toolkit

Oliver Rodríguez

10.26434/chemrxiv-2022-4bs3w

Posted

Nov 02, 2022

vajinder kumar, Sandip Saha, Avneesh Kumar, Arnab Maity, Tirtha Mukherjee, Atul Kumar

Critical review on uranium and arsenic content and their chemical mobilization in the groundwater: A case study of the Malwa region Punjab, India

10.26434/chemrxiv-2022-ppf2d-v2

Posted

Nov 02, 2022

Ruixin Li, Anirudh Madhvacharyula, Yancheng Du, Harshith Adepu, Jong Hyun Choi

Mechanics of Dynamic and Deformable DNA Nanostructures

10.26434/chemrxiv-2022-sk07v

Posted

Nov 02, 2022

Robin Derek Allert, Fleming Bruckmaier, Nick Ruben Neuling, Fabian Alexander Freire-Moschovitis, Kristina Song Liu, Claudia Schrepel, Philip Schätzle, Peter Knittel, Martin Hermans, Dominik Benjamin Bucher

Microfluidic quantum sensing platform for lab-on-a-chip applications

10.26434/chemrxiv-2022-kv9g4-v2

Posted

Nov 02, 2022

Anna Maria Dominic, Zhiyong Wang, Agnieszka Kuc, Petko Petkov, Khoa Hoang Ly, Thi Lam Huong Pham, Martin Kutzschbach, Yuanyuan Cao, Julien Bachmann, Xinliang Feng, Renhao Dong, Inez Weidinger

Oxidation state dependent conjugation controls electrocatalytic activity in a two-dimensional di-copper metal-organic framework

10.26434/chemrxiv-2022-x1d2t

Posted

Nov 02, 2022

Clare Leahy, Josh Vura-Weis

Femtosecond extreme ultraviolet spectroscopy of an iridium photocatalyst reveals oxidation state and ligand field specific dynamics

10.26434/chemrxiv-2022-0gnmb-v2

Posted

Nov 02, 2022

Matthew J. Wallis, Alexander R. Craze, Hikaru Zenno, Ryuya Tokunaga, Takahiro Taira, Hyunsung Min, Mohan M. Bhadbhade, Saroj Kumar Bhattacharyya, Ruoming Tian, Anne M. Rich, Shinya Hayami, Jack K. Clegg, Christopher E. Marjo, Leonard F. Lindoy, Feng Li

Unique Spin Crossover Pathways Differentiated by Scan Rate in a New Dinuclear Fe(II) Triple Helicate: Mechanistic Deductions Enabled by Synchrotron Radiation Studies

10.26434/chemrxiv-2022-4hw9h-v2

Posted

Nov 02, 2022

Nicholas M. Riley, Carolyn R. Bertozzi

Deciphering O-glycoprotease substrate preferences with O-Pair Search

10.26434/chemrxiv-2022-pxnv9-v2

Posted

Nov 02, 2022

Seyma Alcicek, Erik Van Dyke, Jingyan Xu, Szymon Pustelny, Danila Barskiy

13C and 15N NMR Detection of Metabolites via Relayed Hyperpolarization at 1 T and 1.4 T

10.26434/chemrxiv-2022-vzr8f

Posted

Nov 02, 2022

Nadine Kuhl, Ben W. H. Turnbull, Yining Ji, Reed T. Larson, Michael Shevlin, Christopher K. Prier, Cheol K. Chung, Richard Desmond, Erik Guetschow, Cyndi Qixin He, Tetsuji Itoh, Jeffrey T. Kuethe, Justin A. Newman, Mikhail Reibarkh, Nelo R. Rivera, Gao Shang, Zhixun Wang, Daniel Zewge, David A. Thaisrivongs

Utilizing Biocatalysis and an Unprecedented Sulfolane-mediated Reductive Acetal Opening to Access Nemtabrutinib from Cyrene

10.26434/chemrxiv-2022-k380x

Posted

Nov 02, 2022

Swee Liang Wong, Justin Tan, Li Teng Ng, Jonathan Pan

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

10.26434/chemrxiv-2022-6pv54-v2

Posted

Nov 02, 2022

Christian Kolle Christensen, Martin Aaskov Karlsen, Andreas Østergaard Drejer, Bettina Pilgaard Andersen, Christian Lund Jakobsen, Morten Johansen, Daniel Risskov Sørensen, Innokenty Kantor, Mads Ry Vogel Jørgensen, Dorthe Bomholdt Ravnsbæk

Beam damage in operando X-ray diffraction studies of Li-ion batteries

10.26434/chemrxiv-2022-r1f7k

Posted

Nov 02, 2022

Maryam Kosar, S. Maryamdokht Taimoory, Owen Diesenhaus, John Trant

Electrolytes for Aluminum Ion Batteries: A Molecular Dynamics Study

10.26434/chemrxiv-2022-fz69r

Posted

Nov 02, 2022

Rémi Pétuya, Abhishek Punase, Emanuele Bosoni, Antonio Pedro de Oliveira Filho, Juan Sarria, Nirumpam Purkayastha, Jonathan Wylde, Stephan Mohr

Molecular dynamics simulations of asphaltene aggregation: machine learning identification of representative molecules, polydispersity and inhibitor performance

10.26434/chemrxiv-2022-1hl4l

Posted

Nov 02, 2022

Yajing Zhang, Jin Wang, Yunxiang He, Jiezhou Pan, Xue Liao, Xin Jin, Jiaojiao Shang, Guidong Gong, Joseph J Richardson, Junling Guo

Customizable metal-phenolic supraparticles based on rationally designed building blocks

10.26434/chemrxiv-2022-23tgm

Posted

Nov 02, 2022

Akshay Karekar, Carsten Schicktanz, Muhammad Tariq, Katja Oßwald, Katrin Reincke, Valentin Cepus, Beate Langer, Kay Saalwächter

Effects of artificial weathering in NR/SBR elastomer blends

10.26434/chemrxiv-2022-43d4b

Posted

Nov 02, 2022

Tianqi Ji, Venkata Krishna Rao Garapati, Michel Gravel

A Purification-Free Method for the Synthesis of Thiazolium Salts Using P2S5-Py2 Complex or P4S10

10.26434/chemrxiv-2022-9r8hl

Posted

Nov 03, 2022

Balsa: A Compact Line Notation Based on SMILES

Richard Apodaca

10.26434/chemrxiv-2022-01ltp

Posted

Nov 03, 2022

Maria Castaneda, Liandra Rodriguez, Jihyun Oh, Hanna Suh, Jiyong Lee

A FOXC2 inhibitor, MC-1-F2, as a therapeutic candidate for targeting EMT in castration-resistant prostate cancer

10.26434/chemrxiv-2022-3wg9m

Posted

Nov 03, 2022

Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

10.26434/chemrxiv-2022-0zg7r-v3

Posted

Nov 03, 2022

Xiongfei Zheng, Agamemnon Crumpton, Andrey Protchenko, Mathias Ellwanger, Andreas Heilmann, Simon Aldridge

Synthesis of homo-metallic heavier analogues of cyclobutene and the cyclobutadiene dianion

10.26434/chemrxiv-2022-4nq1v

Posted

Nov 03, 2022

Investigating Solvent-Induced Aggregation in Edge-functionalized Layered Silicate Clays via All-atom Molecular Dynamics Simulations

Eric Hill

10.26434/chemrxiv-2022-2spqk

Posted

Nov 03, 2022

Corinna Schindler, Eugene Kwan, Hannah Vonesh, Corin Wagen, Spencer McMinn, Joshua Thedford

Inadequacy of Continuum Solvation for Polar Reactions: Predicting the Mechanism of Carbonyl–Olefin Metathesis

10.26434/chemrxiv-2022-nnp81

Posted

Nov 03, 2022

Marcileia Zanatta, Eduardo García-Verdugo, Victor Sans

Direct air capture and conversion of carbon dioxide into cyclic carbonates with basic ionic liquids

10.26434/chemrxiv-2022-77kjh

Posted

Nov 03, 2022

Xingyu_Polyu Zhang, Luqi Wang, Tianye Zheng, Kwok-ho Lam

An Investigation of Synthesis, Electrochemistry and Thermal Stability of Ball-milled Si-based Alloy Anodes in Lithium-ion Batteries

10.26434/chemrxiv-2022-rqmcz-v2

Posted

Nov 03, 2022

Debdas Dhabal, Subramanian Sankaranarayanan, Valeria Molinero

Stability and Metastability of Liquid water in a Machine-learned Coarse-grained Model with Short-range Interactions

10.26434/chemrxiv-2022-2ft33-v2

Posted

Nov 03, 2022

Isaac Martens, Nikita Vostrov, Marta Mirolo, Steven Leake, Edoardo Zatterin, Xiaobo Zhu, Lianzhou Wang, Jakub Drnec, Marie-Ingrid Richard, Tobias Schulli

Nanoimaging of solid solution domains during phase transitions inside LiNi0.5Mn1.5O4

10.26434/chemrxiv-2022-lkzbj

Posted

Nov 03, 2022

Roxanne Berthin, Alessandra Serva, Olivier Fontaine, Mathieu Salanne

Nanostructural Organization in a Biredox Ionic Liquid

10.26434/chemrxiv-2022-pgjgv

Posted

Nov 03, 2022

William Gasparrini, Sharmin Akter, Britney Russell, Fayekah Assanah, Doug Brugge, Michelle Cole, Marina Creed, Sarah Laskowski, Angela Starkweather, Kristina Wagstrom

Testing the Efficacy of the ‘Corsi-Rosenthal’ Box Fan Filter in an Active Classroom Environment

10.26434/chemrxiv-2022-77x33

Posted

Nov 03, 2022

Sana Bougueroua, Marie Bricage, Ylène Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards

10.26434/chemrxiv-2022-rf742

Posted

Nov 03, 2022

Lukas Forschner, Evelyn Artmann, Timo Jacob, Albert Kilian Engstfeld

Electric Potential Distribution Inside the Electrolyte During High Voltage Electrolysis

10.26434/chemrxiv-2022-nw4sp

Posted

Nov 03, 2022

Carsten Bolm, Francesco Puccetti, Sanel Suljić, Torsten Rinesch

NMR in operando Monitoring of Mechanochemically Accelerated Sublimations

10.26434/chemrxiv-2022-wv6gc

Posted

Nov 03, 2022

Junjin Che, Cécile Zakri, Isabelle Ly, Wilfrid Neri, Eric Laurichesse, Jean-Paul Chapel, Philippe Poulin, Jinkai Yuan

Charge-Neutralized Colloids for Waterborne High-Energy Dielectrics

10.26434/chemrxiv-2022-f8gp8

Posted

Nov 03, 2022

Dietmar Hammerschmid, Valeria Calvaresi, Chloe Bailey, Benjamin Russell Lewis, Argyris Politis, Mike Morris, Laetitia Denbigh, Malcolm Anderson, Eamonn Reading

Chromatographic phospholipid trapping for automated H/D exchange mass spectrometry analysis of membrane protein-lipid assemblies

10.26434/chemrxiv-2022-8j01g

Posted

Nov 03, 2022

Kuo-Yang Chiang, Xiaoqing Yu, Chun-Chieh Yu, Mischa Bonn, Yuki Nagata

On the Fresnel Factor Correction of Sum-Frequency Generation Spectra of Interfacial Water

10.26434/chemrxiv-2022-hvvts

Posted

Nov 04, 2022

Shunsuke Sasaki, Souvik Giri, Simon Cassidy, Sunita Dey, Maria Batuk, Daphne Vandemeulebroucke, Giannantonio Cibin, Ronald I. Smith, Phil Holdship, Clare Grey, Joke Hadermann, Simon Clarke

Anion Redox as a Means to Derive Layered Manganese Oxychalcogenides with Exotic Intergrowth Structures

10.26434/chemrxiv-2022-l9k0f

Posted

Nov 04, 2022

Giorgio Fusi, Daniele Del Guidice, Oliver Skarsetz, Stefano Di Stefano, Andreas Walther

Autonomous Soft Robots Empowered by Chemical Reaction Networks

10.26434/chemrxiv-2022-c1rpp

Posted

Nov 04, 2022

Shang Jia, Eric Lin, Irene Lim, Emily Mobley, Lei Guo, Ellen Sletten

Water soluble chromenylium dyes for shortwave infrared imaging in mice

10.26434/chemrxiv-2022-h8rjb

Posted

Nov 04, 2022

Hanna Breunig, Fabian Rosner, Tae Lim, Peng Peng

Emerging concepts in carbon dioxide storage

10.26434/chemrxiv-2022-ksh0g

Posted

Nov 04, 2022

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Collaborative assessment of molecular geometries and energies from the Open Force Field

10.26434/chemrxiv-2022-hq0vq

Posted

Nov 04, 2022

David Beyer, Peter Košovan, Christian Holm

Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks

10.26434/chemrxiv-2022-0dknf-v3

Posted

Nov 04, 2022

Samantha Gargaro, Joshua Sieber

Asymmetric Access to Boryl-Substituted Vicinal Aminoalcohols through Cu-Catalyzed Reductive Coupling

10.26434/chemrxiv-2022-lmkp8

Posted

Nov 04, 2022

James Jennings, Georg Pabst

Multiple Routes to Bicontinuous Cubic Liquid Crystal Phases Discovered by High-Throughput Self-Assembly Screening of Multi-Tail Lipidoids

10.26434/chemrxiv-2022-q6pqt-v2

Posted

Nov 04, 2022

Hamed Abdolmaleki, Astri Bjørnetun Haugen, Kristian Birk Buhl, Kim Daasbjerg, Shweta Agarwala

Interfacial Engineering of Fluoropolymers Towards Higher Piezoelectric, Ferroelectric, and Dielectric Performance for Sensing and Energy Harvesting Applications

10.26434/chemrxiv-2022-lk587-v2

Posted

Nov 04, 2022

Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

10.26434/chemrxiv-2022-n1g60

Posted

Nov 04, 2022

Hongwei Li, Lionel Porcar, Ahmed Bentaleb, Christophe Schatz, Jean-Paul Chapel

Concentration-dependent characteristics of a complex coacervate

10.26434/chemrxiv-2022-f362k

Posted

Nov 04, 2022

Balka Chitwas, Precious Ebereonwu, Solomon Mamuru, Japhet Gongden

BIOSYNTHESIS AND SPECTROSCOPIC CHARACTERIZATION OF COPPER NANOPARTICLES USING MANGIFERA INDICA AQUEOUS LEAF EXTRACT

10.26434/chemrxiv-2022-7v0bn

Posted

Nov 04, 2022

Sabyasachi Roy Chowdhury, Ngan Nguyen, Bess Vlaisavljevich

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin Crossover Complexes

10.26434/chemrxiv-2022-5gkr7

Posted

Nov 04, 2022

Christine DeRosa, Simon Weaver, Chien-Wei Wang, Naviya Schuster-Little, Rebecca Whelan

Simultaneous N-deglycosylation and digestion of complex samples on S-Traps enables efficient glycosite hypothesis generation

10.26434/chemrxiv-2022-vx8w8

Posted

Nov 04, 2022

Qiqige Qiqige, Rylan Lundgren, Duanyang Kong

Stereodivergent, Multicomponent Metal-Catalyzed Couplings Generating Three Stereocenters: Combining Enantioselective Rh-Catalyzed Conjugate Addition and Ir-Catalyzed Allylic Alkylation

10.26434/chemrxiv-2022-nr1k3

Posted

Nov 04, 2022

Yasemin Basdogan, Zhen-Gang Wang

Tuning Ether Motifs in Polymer Membranes for CO2 Separation

10.26434/chemrxiv-2022-4ml8d

Posted

Nov 04, 2022

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

10.26434/chemrxiv-2022-cw19h

Posted

Nov 04, 2022

Daniele Rapetti, Massimo Delle Piane, Matteo Cioni, Daniela Polino, Riccardo Ferrando, Giovanni M. Pavan

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

10.26434/chemrxiv-2022-7wfm9-v2

Posted

Nov 04, 2022

Madison B Berger, G. Andrés Cisneros

Distal Mutations in the Beta-clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity

10.26434/chemrxiv-2022-zmnmz

Posted

Nov 04, 2022

Kevin Ruoff, Melissa Gish, Ellen Song, Iskander Douair, Mark Steger, Justin Johnson, Patrick Carroll, Michael Gau, Christopher Chang, Ross Larsen, Andrew Ferguson, Eric Schelter

Mediating Photochemical Reaction Rates at Lewis Acidic Lanthanides by Selective Energy Loss to 4f-Electron States

10.26434/chemrxiv-2022-wfxm6

Posted

Nov 04, 2022

Emma Van de Reydt, Noam Maron, James Saunderson, Mario Boley, Tanja Junkers

Machine-Learning Based Prediction of Kinetic Rate Coefficients in Radical Polymerization

10.26434/chemrxiv-2022-v5nz8

Posted

Nov 04, 2022

Ashour A. Ahmed, Peter Leinweber, Oliver Kühn

Advances in understanding the phosphate binding in soil: A Computational Chemistry perspective

10.26434/chemrxiv-2022-lq2j3

Posted

Nov 04, 2022

Samuel Cobb, Azim Dharani, Ana Rita Oliveira, Ines Pereira, Erwin Reisner

Carboxysome-inspired electrocatalysis using enzymes for the reduction of CO2 at low concentrations

10.26434/chemrxiv-2022-l9vp2

Posted

Nov 04, 2022

Tianye Zheng, Jia Zhang, Wei Jin, Steven Boles

Unlocking the High Capacity and Stability of Aluminum Anodes for Lithium-Ion Batteries through Strategic Thermal Control

10.26434/chemrxiv-2022-3v23q

Posted

Nov 07, 2022

Xisco Caldentey, Eugénie Romero

High-Throughput Experimentation as an accessible technology for academic organic chemists in Europe and beyond.

10.26434/chemrxiv-2022-wf3kf

Posted

Nov 07, 2022

Bebiana C. Sousa, Zulema Gonzalez-Klein, Diane Taylor, Greg West, Aveline Neo Huipeng, Michael J.O. Wakelam, Andrea F. Lopez-Clavijo

Comprehensive lipidome of human plasma using minimal sample manipulation by liquid chromatography coupled with mass spectrometry

10.26434/chemrxiv-2022-ffggp-v3

Posted

Nov 07, 2022

Takuro Matsuoka, Akira Hattori, Shinya Oishi, Norihito Arichi, Hideaki Kakeya, Sho Yamasaki, Hiroaki Ohno, Shinsuke Inuki

Identification of Novel MR1 Ligands Derived from Herbal Medicines by MR1-Presentation Reporter Screening and Their Structure-Activity Relationship

10.26434/chemrxiv-2022-jfddl

Posted

Nov 07, 2022

Shomik Verma, Daniel Farrell, Rachel Evans

Ray trace modeling to characterize efficiency of unconventional luminescent solar concentrator geometries

10.26434/chemrxiv-2022-tfsbn

Posted

Nov 07, 2022

Rebecca Kehner, Ge Zhang, Liela Romero

Mild Divergent Semi-Reductive Transformations of Secondary and Tertiary Amides via Zirconocene Hydride Catalysis

10.26434/chemrxiv-2022-3tdb7

Posted

Nov 07, 2022

Tyler Hannah, W. Michael McCarvell, Tamina Kirsch, Toren Hynes, Jacqueline Mayho, Karlee Bamford, Cyler Vos, Christopher Kozak, Tanner George, Jason Masuda, Saurabh Chitnis

Planar Bismuth Triamides: A Tunable Platform for Main Group Lewis Acidity and Polymerization Catalysis

10.26434/chemrxiv-2022-w9qvx-v2

Posted

Nov 07, 2022

Jiantao Fu, Windsor Lundy, Cameron Twitty, Jessica Sampson, Mary Watson, Dipannita Kalyani

Nickel-Catalyzed Electrochemical Reductive Cross-Electrophile Coupling of Alkylpyridinium Salts and Aryl Halides

10.26434/chemrxiv-2022-69tc7-v2

Posted

Nov 07, 2022

Jake Thompson, Rebeca Gonzalez-Cabaleiro, Laia Vilà-Nadal

Structural and Electronic Properties of Aqueous Transition−Metal−Substituted Polyoxotungstates

10.26434/chemrxiv-2022-mr2mr

Posted

Nov 07, 2022

Akshat Joshi, Saswat Choudhury, Vageesh Baghel, Souvik Ghosh, Sumeet Gupta, Debrupa Lahiri, G Ananthasuresh, Kaushik Chatterjee

4D Printed Programmable Shape-morphing Hydrogels as Intraoperative Self-folding Nerve Conduits for Sutureless Neurorrhaphy

10.26434/chemrxiv-2022-gn5sp

Posted

Nov 07, 2022

Jules Brom, Antoine Maruani, Laurent Micouin, Erica Benedetti

Light-driven reductive cleavage of sulfonamides promoted by thiourea organophotosensitizers

10.26434/chemrxiv-2022-jvdqw

Posted

Nov 07, 2022

Anthony Aimon, Mark Dow, Abigail Hanby, Ephraim Okolo, Christopher Pask, Adam Nelson, Stephen Marsden

Synthesis of Spirocyclic 1,2-Diamines by Dearomatising Intramolecular Diamination of Phenols

10.26434/chemrxiv-2022-q2r14

Posted

Nov 07, 2022

Alexander Baer, Ingo Hoffmann, Najet Mahmoudi, Alexandre Poulhazan, Matthew J. Harrington, Georg Mayer, Stephan Schmidt, Emanuel Schneck

The internal structure of the velvet worm projectile slime: A small-angle scattering study

10.26434/chemrxiv-2022-qggs2

Posted

Nov 07, 2022

Brianna M. Garcia, Goncalo J. Gouveia, Amanda O. Shaver, Ricardo M. Borges, I. Jonathan Amster, Arthur S. Edison, Franklin E. Leach III

A Taguchi Design of Experiments Approach for Untargeted Metabolomics Sample Preparation Optimization

10.26434/chemrxiv-2022-znvj7

Posted

Nov 07, 2022

Exequiel Porta, María Sol Ballari, Shane Wilkinson, Guoyi Ma, Babu Tekwani, Guillermo Labadie

Systematic study of triazolyl sterols for the development of new drugs against parasitic Neglected Tropical Diseases.

10.26434/chemrxiv-2021-q0q9v-v2

Posted

Nov 07, 2022

Ayantika Banerjee, Wangkyu Choi, Byung-Seon Choi, Seon-Byeong Kim

The copper-assisted dissolution of magnetite in hydrazine-based inorganic solution

10.26434/chemrxiv-2022-fcqp7

Posted

Nov 07, 2022

Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, Samuel M. Blau

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

10.26434/chemrxiv-2021-c2gp3-v4

Posted

Nov 07, 2022

Kaihua Zhang, Marco Caricato

Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation

10.26434/chemrxiv-2022-xgxs8

Posted

Nov 07, 2022

Saswat Choudhury, Akshat Joshi, Debayan Dasgupta, Ambarish Ghosh, Sonal Asthana, Kaushik Chatterjee

4D Printed Biocompatible Magnetic Composite for Minimally Invasive Deployable Structures

10.26434/chemrxiv-2022-dv25j

Posted

Nov 08, 2022

Grzegorz Skoraczyński, Mateusz Kitlas, Błażej Miasojedow, Anna Gambin

Critical assessment of synthetic accessibility scores in computer-assisted synthesis planning.

10.26434/chemrxiv-2022-q1rqv

Posted

Nov 08, 2022

Kun Jia, Xuhui Wei, Yang Xu, Zhijian Wang, Jiazang Chen

Asymmetric Potential Barrier Lowering Promotes Photocatalytic Nonoxidative Dehydrogenation of Anhydrous Methanol

10.26434/chemrxiv-2022-21mb0

Posted

Nov 08, 2022

Alexander Rusakov, Vincent Casetti, James MacLean, Adam Ayoub, Rain Fredericks, Jacob Adamski

Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine's Small Molecules

10.26434/chemrxiv-2022-k40s1-v2

Posted

Nov 08, 2022

Piotr Put, Seyma Alcicek, Oksana Bondar, Łukasz Bodek, Simon Duckett, Szymon Pustelny

Detection of Pyridine Derivatives by SABRE Hyperpolarization at Zero Field

10.26434/chemrxiv-2022-4ljh2

Posted

Nov 08, 2022

Louie Slocombe, Jim Al-Khalili, Marco Sacchi

Quantum Tunnelling Effects in the Guanine-Thymine Wobble Misincorporation via Tautomerisation

10.26434/chemrxiv-2022-ghjbk

Posted

Nov 08, 2022

Abhik Ghosh, Jeanet Conradie

The Perfluoro Cage Effect: A Search For Electron-Encapsulating Molecules

10.26434/chemrxiv-2022-j41sq

Posted

Nov 08, 2022

Hamed Abdolmaleki, Astri Bjørnetun Haugen, Shweta Agarwala

Inkjet-printed flexible piezoelectric sensor for self-powered biomedical monitoring

10.26434/chemrxiv-2022-t3bwd

Posted

Nov 08, 2022

Michael Bogdos, Patrick Müller, Bill Morandi

Structural Evidence for Aromatic Heterocycle N–O Bond Activation via Oxidative Addition

10.26434/chemrxiv-2022-3j39v

Posted

Nov 08, 2022

Alberto García-Baldoví, Raquel Del Angel, Georges Mouchaham, Shanping Liu, Dong Fan, Guillaume Maurin, Sergio Navalón, Christian Serre, Hermenegildo Garcia

Active site imprinting on Ti oxocluster metal-organic framework for the photocatalytic hydrogen release from formic acid

10.26434/chemrxiv-2022-18nrc-v2

Posted

Nov 08, 2022

Ty Balduf, Marco Caricato

Derivation and Implementation of the Optical Rotation Tensor for Chiral Crystals

10.26434/chemrxiv-2022-jd00z-v2

Posted

Nov 08, 2022

Stephanie M. Linker, Christian Schellhaas, Anna S. Kamenik, Hans-Joerg Roth, Marianne Fouche, Stephane Rodde, Sereina Riniker

Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

10.26434/chemrxiv-2022-9b47d

Posted

Nov 08, 2022

Benjamin King, Max Winokan, Paul Stevenson, Jim Al-Khalili, Louie Slocombe, Marco Sacchi

Tautomerisation Mechanisms in the Adenine-Thymine Nucleobase Pair During DNA Strand Separation

10.26434/chemrxiv-2022-lzzsp

Posted

Nov 08, 2022

Florian F. Mulks, Mohand Melaimi, Xiaoyu Yan, Mu-Hyun Baik, Guy Bertrand

How to Enhance the Efficiency of Breslow Intermediates for SET Catalysis

10.26434/chemrxiv-2022-ms154

Posted

Nov 08, 2022

Michael Land, Katherine Robertson, Jason Clyburne, Seán Barry

Disturbance of Intermolecular Forces: Eutectics as a New Tool for the Preparation of Vapor-Phase Deposition Precursors

10.26434/chemrxiv-2022-g0bg9

Posted

Nov 08, 2022

Hannes Kucher, Jonas Oliver Wenzel, David Rombach

The hydrothiolation of TIPS-CΞC-SF5 – Charting the chemical space of beta-SF5 vinyl sulfides

10.26434/chemrxiv-2022-01jhn

Posted

Nov 08, 2022

Linxing Zhang, Siim Kaukver, Jacob McMullen, Andrew White, Mark Crimmin

Catalytic C–H Alumination of Thiophenes: DFT Predictions and Experimental Verification

10.26434/chemrxiv-2022-f7mgh

Posted

Nov 08, 2022

Bruno Piscelli, David O'Hagan, Rodrigo Cormanich

The Contribution of Hyperconjugation and Inductive Effects to the Pseudo-Anomeric Effect in 4-Substituted Methoxycyclohexanes

10.26434/chemrxiv-2022-2wq2c

Posted

Nov 08, 2022

Tomoki Yoshida, Masaya Ohta, Takuya Kodama, Mamoru Tobisu

Cationic Rhodium(I) Tetrafluoroborate-Catalyzed 　　　　　　　　Intramolecular Carbofluorination of Alkenes 　　　　　　　　　　via the Activation of a Carbon–Fluorine Bond in Acyl Fluorides

10.26434/chemrxiv-2022-2rrsc

Posted

Nov 08, 2022

Amélie Godard, Laura Abad Galan, Jean Rouillon, Shaymaa Al Shehimy, Wassima Tajani, Charlotte Cave, Raluca Malacea-Kabbara, Yoann Rousselin, Pierre Le Gendre, Arnaud Fihey, Mohamed Bendellaa, Benoit Busser, Lucie Sancey, Boris Le Guennic, Christophe Bucher, Olivier Maury, Christine Goze, Ewen Bodio

"N2O2" Metal-azaDIPY complexes: a new class of NIR-fluorophores

10.26434/chemrxiv-2022-j15lg

Posted

Nov 08, 2022

Julia Ackermann, Jan Stegemann, Tim Smola, Eline Reger, Sebastian Jung, Anne Schmitz, Svenja Herbertz, Luise Erpenbeck, Karsten Seidl, Sebastian Kruss

High sensitivity near-infrared imaging of fluorescent nanosensors

10.26434/chemrxiv-2022-2s9v6

Posted

Nov 08, 2022

Takato Mashita, Toshiyuki Kowada, Hayashi Yamamoto, Satoshi Hamaguchi, Toshitaka Matsui, Shin Mizukami

Quantitative and Repetitive Control of Subcellular Protein–Protein Interaction Using a Photochromic Dimerizer

10.26434/chemrxiv-2022-7vq8s-v2

Posted

Nov 09, 2022

Si Liu, Dandan Gao, Joachim Bansmann, Yupeng Zhao, Adam Clark, Johannes Biskupek, Ute Kaiser, Rongji Liu, Carsten Streb

Wet chemical fabricating of 3D printed electrodes for overall water splitting

10.26434/chemrxiv-2022-fp5g4

Posted

Nov 09, 2022

Tomas Pokorny, Vit Vykoukal, Petr Machac, Zdenek Moravec, Nicola Scotti, Pavla Roupcova, Ales Styskalik

Ethanol Dehydrogenation over Copper-Silica Catalysts: From Atomic Distribution to 15 nm Large Particles

10.26434/chemrxiv-2022-rjb5h

Posted

Nov 09, 2022

Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A. Birrell, Patricia Rodriguez Macia

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

10.26434/chemrxiv-2022-kspbc

Posted

Nov 09, 2022

Jeffrey Sanders, Benjamin J Coscia, Alexandr Fonari, Mayank Misra, Paulo G Mileo, David J Giesen, Andrea R Browning, Mathew D Halls

Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

10.26434/chemrxiv-2022-jslsp

Posted

Nov 09, 2022

Keun Ah Ryu, Tamara Reyes-Robles, Thomas P. Wyche, Tyler J. Bechtel, Jayde M. Bertoch, Jin Zhuang, Christopher May, Sharon Wilhelm, Ishtiaque Quasem, Annika Yau, Sampat Ingale, Andrew Szendrey, Margaret Duich, Rob C. Oslund, Olugbeminiyi O. Fadeyi

Near-Infrared Photoredox Catalyzed Tryptophan Functionalization for Peptide Stapling and Protein Labeling in Complex Tissue Environments

10.26434/chemrxiv-2022-dj8mv

Posted

Nov 09, 2022

Sherif El Sheikh, Henrik Weber, Lana Kortenbrede, Nils Drouvé

A broadly applicable Diels-Alder based Synthesis of Ketamine related Arylcyclohexylamines

10.26434/chemrxiv-2022-xf1l9

Posted

Nov 09, 2022

Ida DiMucci, Charles Titus, Dennis Nordlund, James Bour, Eugene Chong, Mikhail Kosobokov, Caleb Martin, Noel Nebra, David Vicic, Sam Yruegas, Samantha MacMillan, Jason Shearer, Kyle Lancaster

Scrutinizing Formally NiIV Centers through the Lenses of Core Spectroscopy, Molecular Orbital Theory, and Valence Bond Theory

10.26434/chemrxiv-2022-z7tc5-v2

Posted

Nov 09, 2022

Daniel Abergel, Vineeth Francis Thalakottoor Jose Chacko

Dipolar field effects in a solid-state NMR maser pumped by Dynamic Nuclear Polarization

10.26434/chemrxiv-2022-3wxh7

Posted

Nov 09, 2022

Nancy C. Forero-Martinez, Robinson Cortes-Huerto, Lainey Ward, Pietro Ballone

Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring

10.26434/chemrxiv-2022-f9tl0-v2

Posted

Nov 09, 2022

Eamonn Murphy, Yuanchao Liu, Ivana Matanovic, Ying Huang, Alvin Ly, Shengyuan Guo, Wenjie Zang, Xingxu Yan, Andrea Martini, Janis Timoshenko, Beatriz Roldán Cuenya, Iryna V. Zenyuk, Xiaoqing Pan, Erik D. Spoerke, Plamen Atanassov

Elucidating electrochemical nitrate and nitrite reduction over atomically-dispersed transition metal sites

10.26434/chemrxiv-2022-xhfjc

Posted

Nov 09, 2022

Vipin Kamboj, Soham Raychowdhury, Chinmoy Ranjan

Enabling pure CO2 reduction on Ni-YSZ electrodes: Operando studies indicate an oxide-mediated mechanism

10.26434/chemrxiv-2022-1nntq

Posted

Nov 09, 2022

Jonas Rein, Soren Rozema, Olivia Langner, Samson Zacate, Melissa Hardy, Juno Siu, Brandon Mercado, Matthew Sigman, Scott Miller, Song Lin

Generality-Oriented Optimization of Enantioselective Aminoxyl Radical Catalysis

10.26434/chemrxiv-2022-8cd9w-v2

Posted

Nov 09, 2022

Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells

Deep Learning Metal Complex Properties with Natural Quantum Graphs

10.26434/chemrxiv-2022-fd43k-v2

Posted

Nov 09, 2022

Kasper Tolborg, Aron Walsh

Anharmonic and entropic stabilisation of cubic zirconia from first principles

10.26434/chemrxiv-2022-lkzm9

Posted

Nov 09, 2022

Sarah Rehn, Theodor Gerrard-Anderson, Yu Chen, Peng Wang, Timothy Robertson, Thomas Senftle, Matthew Jones

Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials

10.26434/chemrxiv-2022-7htvk

Posted

Nov 09, 2022

Zach Watkins, Aleksandar Karajić, Thomas Young, Ryan White, Jason Heikenfeld

Week-long operation of electrochemical aptamer sensors: New insights into self-assembled monolayer degradation mechanisms and solutions for stability in biofluid at body temperature

10.26434/chemrxiv-2022-s1qj9

Posted

Nov 09, 2022

Joey Andrew A. Valinton, Alfin Kurniawan, Ren-Huai Jhang, Christian R. Pangilinan, Che-Hsin Lee, Chun-Hu Chen

Invisible Bactericidal Coatings on Generic Surfaces through A Convenient Hand Spray

10.26434/chemrxiv-2022-6jkg0-v2

Posted

Nov 09, 2022

Frances Bugden, Guy Clarkson, Mark Greenhalgh

Lithiation-Functionalisation of Triazoles Bearing Electron-Withdrawing N-Substituents: Challenges and Solutions

10.26434/chemrxiv-2022-qlch2

Posted

Nov 09, 2022

Kornel Roztocki, Wiktoria Gromelska, Filip Formalik, Alessia Giordana, Luca Andreo, Ghodrat Mahmoudi, Volodymyr Bon, Stefan Kaskel, Leonard J. Barbour, Agnieszka Janiak, Emanuele Priola

Shape-memory effect triggered by π-π interactions in a flexible terpyridine metal-organic framework

10.26434/chemrxiv-2022-f5h4m

Posted

Nov 09, 2022

Javier Santiago-Arcos, Susana Velasco-Lozano, Fernando López Gallego

Multi-enzyme co-immobilization on tri-heterofunctional supports

10.26434/chemrxiv-2022-0d7h2

Posted

Nov 09, 2022

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

10.26434/chemrxiv-2022-93pst-v2

Posted

Nov 09, 2022

Xiaobin Yao, Sadaf Ehtesabi, Christiane Höppener, Tanja Deckert-Gaudig, Henrik Schneidewind, Stephan Kupfer, Stefanie Gräfe, Volker Deckert

Mechanism of plasmon-induced catalysis of thiols and the impact of reaction conditions

10.26434/chemrxiv-2022-14kg2

Posted

Nov 09, 2022

Miro Halaczkiewicz, Harald Kelm, Georg Manolikakes

A Enamide-based diastereoselective synthesis of isoindolo[2,1-a]quinolin-11(5H)-ones with three contiguous stereogenic centers

10.26434/chemrxiv-2022-vh97c-v3

Posted

Nov 09, 2022

Gianluca Destro, Zijiun Chen, Chung Ying Chang, Claudia Fraser, Gemma Dias, Michael Mosley, Florian Guibbal, Veronique Gouverneur, Bart Cornelissen

A radioiodinated rucaparib analogue as an Auger electron emitter for cancer therapy.

10.26434/chemrxiv-2022-rtc8h

Posted

Nov 10, 2022

Raja Ghosh, Francesco Paesani

Connecting the Dots for Fundamental Understanding of Structure-Photophysics-Property Relationships of COFs, MOFs, and Perovskites using a Multiparticle Holstein Formalism

10.26434/chemrxiv-2022-9gtnm-v2

Posted

Nov 10, 2022

Pirmin Stüble, Valeriu Mereacre, Holger Geßwein, Joachim R. Binder

On the Composition of LiNi0.5Mn1.5O4 Cathode Active Materials

10.26434/chemrxiv-2022-1zln3

Posted

Nov 10, 2022

Lea Gundorff Nielsen, Anne Kathrine Ravnsborg Hansen, Patrycja Stachelek, Robert Pal, Thomas Just Sørensen

1-Azathioxanthone Appended Europium(III) Complexes with Excita-tion at 405 nm: Consequences for Lanthanide Luminescence based Bioimaging on Commercial Microscopes

10.26434/chemrxiv-2022-6043l

Posted

Nov 10, 2022

JInyun Luo, Zenan Feng, Zhihua Cai, Guangfen Du, Jichang Liu, Bin Dai, Lin He

Brønsted Base-Catalyzed Domino Annulation of α-oxo-β, γ-Unsaturated Ketones and Malononitrile: Facile Access to Poly-substituted Tetrahydrocyclopenta[b]furanols

10.26434/chemrxiv-2022-rvbk0

Posted

Nov 10, 2022

Jian Luo, Michael Davenport, Chad Callister, Shelley Minteer, Daniel Ess, Tianbiao Liu

Understanding Formation and Roles of Ni(II) Aryl Amido and Ni(III) Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

10.26434/chemrxiv-2022-bpzwt

Posted

Nov 10, 2022

Mark E. Fornace, Jining Huang, Cody T. Newman, Nicholas J. Porubsky, Marshall B. Pierce, Niles A. Pierce

NUPACK: Analysis and Design of Nucleic Acid Structures, Devices, and Systems

10.26434/chemrxiv-2022-xv98l

Posted

Nov 11, 2022

Estimating the Number of Molecules in Molecular Junctions Merely Based on the Low Bias Tunneling Conductance at Variable Temperature

Ioan Baldea

10.26434/chemrxiv-2022-9pcpz

Posted

Nov 11, 2022

Yugo Shimizu, Atsushi Fukazawa, Tomohiro Suzuki, Junko N. Kondo, Naoki Shida, Mahito Atobe

Scalable, Wasteless, and Energy-Efficient Diastereoselective Electrocatalytic Hydrogenation of Cyclic Ketones Using Proton-Exchange Membrane Reactor

10.26434/chemrxiv-2022-mqbgv

Posted

Nov 11, 2022

Leonel Andrés Long, Pablo Maximiliano Arnal

Affinity for Anions Developed in Charcoal by Acid Treatment

10.26434/chemrxiv-2022-x3lsc-v2

Posted

Nov 11, 2022

Nadim Eghbarieh, Nicole Hanania, Ahmad Masarwa

Stereoselective Boron-Masking of polyBorylated-Alkenes: An Access to Stereodefined polyMetalloid Alkenes

10.26434/chemrxiv-2022-9pxhn

Posted

Nov 11, 2022

Olivier Roubeau, Nicholas S. Settineri, Yannick Guyot, François Riobé, Olivier Maury, Laura Abad Galán, Guillem Aromi, David Aguilà, Leoní A. Barrios, Annika Sickinger, Diamantoula Maniaki

Distributive Nd-to-Yb Energy Transfer within Pure [YbNdYb] Heterometallic Molecules

10.26434/chemrxiv-2022-cxq7c

Posted

Nov 11, 2022

Alexander S. Honeyman, Theresa Merl, John R. Spear, Klaus Koren

Optode-based chemical imaging of laboratory burned soil reveals millimeter-scale heterogeneous biogeochemical responses

10.26434/chemrxiv-2022-pp66f

Posted

Nov 11, 2022

Christian Schneider, Christoph P. Schmidt, Anton Neumann, Moritz Clausnitzer, Marcel Sadowski, Sascha Harm, Christoph Meier, Timo Danner, Karsten Albe, Arnulf Latz, Wolfgang A. Wall, Bettina V. Lotsch

Effect of Particle Size and Pressure on the Transport Properties of the Fast Ion Conductor t-Li7SiPS8

10.26434/chemrxiv-2022-tvc6l

Posted

Nov 11, 2022

Qixian Xie, Lili Wan, Zhuang Zhang, Jingshan Luo

Electrochemical Transformation of Limestone into Portlandite and Valuable Carbonaceous Products

10.26434/chemrxiv-2022-0h2ll

Posted

Nov 11, 2022

Philip Rainsford, Fredrik Rylandsholm, Martin Jakubec, Eric Juskewitz, Mitchell Silk, Richard A. Engh, Johan Isaksson

Label-free measurement of antimicrobial peptide interactions with lipid vesicles and nanodiscs using microscale thermophoresis

10.26434/chemrxiv-2022-hpf6f-v2

Posted

Nov 11, 2022

Laura Sinatra, Jing Yang, Julian Schliehe-Diecks, Niklas Dienstbier, Melina Vogt, Philip Gebing, Luisa M. Bachmann, Melf Sönnichsen, Thomas Lenz, Kai Stühler, Andrea Schöler, Arndt Borkhardt, Sanil Bhatia, Finn K. Hansen

Solid-phase synthesis of cereblon-recruiting selective histone deacetylase 6 degraders (HDAC6 PROTACs) with anti-leukemic activity

10.26434/chemrxiv-2022-dntx4-v4

Posted

Nov 11, 2022

Max O'Connor, Taylor J. Aubry, Obadiah G. Reid, Garry Rumbles

Charge Concentration Limits The Hydrogen Evolution Rate in Organic Nanoparticle Photocatalysts

10.26434/chemrxiv-2022-3l34m-v2

Posted

Nov 11, 2022

Niamh Mac Fhionnlaoich, Ye Yang, Runzhang Qi, Federico Galvanin, Stefan Guldin

DoE-It-Yourself: A Case Study for Implementing Design of Experiments into Nanoparticle Synthesis

10.26434/chemrxiv-2022-j7gb1-v2

Posted

Nov 11, 2022

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

UnCorrupt SMILES: a novel approach to de novo design

10.26434/chemrxiv-2022-x3zng-v2

Posted

Nov 14, 2022

Chemical Education

Geoffrey Bowers, Pamela Mertz, Kelly Neiles

A Systems Thinking Approach Toward Meaningful Program Assessment

10.26434/chemrxiv-2022-wb4mr

Posted

Nov 14, 2022

Aritra Mukhopadhyaya, Munish Sharma, Peter M. Oppeneer, Md. Ehesan Ali

Probing the Spin States of Tetra-coordinated Iron(II) Porphyrins by their Vibrational and Pre K-edge X-Ray Absorption Spectra

10.26434/chemrxiv-2022-76f2f-v2

Posted

Nov 14, 2022

Takeshi Mori, Tomohiro Mori, Akane Saito, Tsuyoshi Masuda, Hitoshi Saomoto, Mami Hagihara, Shoichi Matsuda

High-Efficiency Near-Infrared-to-Visible Photon Upconversion in Poly(vinyl alcohol) Porous Film

10.26434/chemrxiv-2022-mjjxb-v2

Posted

Nov 14, 2022

Ekaterina Podrezova, Alina Okhina, Artem Rogachev, Sergey Baykov, Andreas Kirschning, Mekhman Yusubov, Natalia Soldatova, Pavel Postnikov

Ligand-Free Ullmann-Type Arylation of Oxazolidinones by Diaryliodonium Salts

10.26434/chemrxiv-2022-xnmf7

Posted

Nov 14, 2022

Denis E. Tranca, Arcadie Sobetkii, Radu Hristu, Stefan Anton, Eugeniu Vasile, Stefan G. Stanciu, Cosmin K. Banica, Efstathios Fiorentis, David Constantinescu, George A. Stanciu

Structural and mechanical properties of CrN thin films deposited on Si substrate by using magnetron techniques

10.26434/chemrxiv-2022-rrs1r

Posted

Nov 14, 2022

Florian Le Goupil, Victor Salavado, Valère Rothan, Thomas Vidil, Guillaume Fleury, Henri Cramail, Etienne Grau

Bio-based poly(hydroxy urethane)s for efficient organic high-power energy storage

10.26434/chemrxiv-2022-qrf1h

Posted

Nov 14, 2022

Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn'ova

Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as Activity Descriptor

10.26434/chemrxiv-2022-6jm2g

Posted

Nov 14, 2022

Mikhail Andronov, Varvara Voinarovska, Natalia Andronova, Michael Wand, Djork-Arné Clevert, Jürgen Schmidhuber

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

10.26434/chemrxiv-2022-sn2kr

Posted

Nov 14, 2022

Amelia Carolina Sparavigna

Liquid crystal templates of mesoporous silica materials

10.26434/chemrxiv-2022-ncgck-v4

Posted

Nov 14, 2022

Jake Song, Eesha Khare, Li Rao, Markus Buehler, Niels Holten-Andersen

Coordination stoichiometry effects on the binding hierarchy of histamine and imidazole-M2+ complexes

10.26434/chemrxiv-2022-f1qpt

Posted

Nov 14, 2022

Xianfu Luo, Weigu Li, Zexi Liang, Yifei Liu, Donglei Fan

Portable Bulk-Water Disinfection by Live Capture of Bacteria with Divergently Branched Porous Graphite in Electric Fields

10.26434/chemrxiv-2022-kq39d

Posted

Nov 14, 2022

Madison M. Foreman, Maristella Alessio, Anna I. Krylov, J. Mathias WEBER

Influence of transition metal electron configuration on the structure of metal-EDTA complexes

10.26434/chemrxiv-2022-s6z4k

Posted

Nov 14, 2022

Aurora del Carmen Munguía-López, Dilara Göreke, Kevin L. Sánchez-Rivera, Horacio A. Aguirre-Villegas, Styliani Avraamidou, George Huber, Victor M. Zavala

Quantifying the Environmental Benefits of a Solvent-Based Separation Process for Multilayer Plastic Films

10.26434/chemrxiv-2022-r7f08

Posted

Nov 14, 2022

Haifeng Liu, Xuhui Wei, Yao Fang, Jiazang Chen

Self-Promoted H2 Formation for Photoinduced Removal of CO to ≤1 ppm in H2 Stream

10.26434/chemrxiv-2022-7h514

Posted

Nov 14, 2022

Alisha Kamra, Sourav Das, Preeti Bhatt, Manju Solra, Tanmoy Maity, Subinoy Rana

A Dissipative Supramolecular Glue for Temporal Control of Amplified Enzyme Activity and Biocatalytic Cascades

10.26434/chemrxiv-2022-m9qz9

Posted

Nov 14, 2022

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

10.26434/chemrxiv-2022-cb3tz

Posted

Nov 14, 2022

Clare E. Wells, Lauren P.T. Ramos, Lauren J. Harstad, Logan Z. Hessefort, Hyung Ji Lee, Manik Sharma, Kyle F. Biegasiewicz

Decarboxylative Bromooxidation of Indoles by a Vanadium Haloperoxidase

10.26434/chemrxiv-2022-19234

Posted

Nov 14, 2022

Ashley J. Shin, Changling Zhao, Yi Shen, Claire E. Dickerson, Barry Y. Li, Daniel Bím, Timothy L. Atallah, Paul H. Oyala, Lianne K. Alson, Anastassia N. Alexandrova, Paula L. Diaconescu, Wesley C. Campbell, Justin R. Caram

Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption

10.26434/chemrxiv-2022-vg4jr

Posted

Nov 14, 2022

Detection of SARS-CoV 2 receptor binding domain using fluorescence probe and DNA flowers enabled by rolling circle amplification

Man Zhang, Lei Ye

10.26434/chemrxiv-2022-lk2j4

Posted

Nov 14, 2022

Raffaela Cabriolu, Bruno G. Pollet, Pietro Ballone

The effect of organic ions on the formation and collapse of nanometric bubbles in ionic liquid/water solutions: A molecular dynamics study

10.26434/chemrxiv-2022-kr80g

Posted

Nov 14, 2022

Lorenzo Carli, Anyawan Tapdara, Jianwen Jin, Yichao Zhao, Philip Wai Hong Chan

Chiral Counteranion-Controlled Chemoselectivity in Gold-Catalysed Hydroamination/Enantioselective Formal 1,3-Allylic Alcohol Isomerisation of -Amino-1,4-enynols

10.26434/chemrxiv-2022-n5sm7

Posted

Nov 14, 2022

Gbenga Dairo, Ayooluwa Ilesanmi, Toheeb Balogun, Matthew Ward, Mette Soendergaard, John Determan

Computational Evaluation of Bioactive Compounds from Viscum album (Mistletoe) as Inhibitors of p63 for Pancreatic Cancer Treatment

10.26434/chemrxiv-2022-x1rr3

Posted

Nov 14, 2022

Yuhua Hou, Yanfeng Fang, Zhixin Zhou, Qing Hong, Wang Li, Hong Yang, Kaiqing Wu, Yuan Xu, Xuwen Cao, Dan Han, Songqin Liu, Yanfei Shen, Yuanjian Zhang

Growth of Robust Carbon Nitride Films by Double Inoculation with Exceptionally Boosted Electrochemiluminescence

10.26434/chemrxiv-2022-ghvtt

Posted

Nov 14, 2022

Reza Kordnezhadian, Armir Zogu, Carlotta Borgarelli, Ruben Van Lommel, Joachim Demaerel, Ermal Ismalaj, Wim De Borggraeve

De-risking S–F bond formation: A gas cylinder-free strategy to access S(IV) and S(VI) fluorinated compounds.

10.26434/chemrxiv-2022-jk5fg

Posted

Nov 14, 2022

Rituraj Borah, Millen Samantaray, Ashish Kumar, Anusha Desai, Fan-Gang Tseng

Optofluidic Convection around Au Nanorods and Nanospheres by Photothermal Heating: Effect of Nanoparticle Geometry and Boundary Conditions

10.26434/chemrxiv-2022-s16mm

Posted

Nov 14, 2022

Dylan Barber, Todd Emrick, Gregory Grason, Alfred Crosby

Self-Spinning Filaments for Autonomously Linked Microfibers

10.26434/chemrxiv-2022-dhd35

Posted

Nov 14, 2022

Rituraj Borah, Karthick Raj AG, Antony Charles Minja, Sammy Verbruggen

A Review on Self-Assembled Colloidal Nanoparticle Clusters, Patterns and Films: Emerging Synthesis Techniques and Applications

10.26434/chemrxiv-2022-wf59b

Posted

Nov 14, 2022

Adeleke Maradesa, Baptiste Py, Ting Hei Wan, Mohammed B. Effat, Francesco Ciucci

Selecting the Regularization Parameter in the Distribution of Relaxation Times

10.26434/chemrxiv-2022-0wb98

Posted

Nov 14, 2022

Miquel Alles Col, Elena Rodriguez Remesal, Francesc Illas, Ángel Morales García

Structural and Electronic Properties of Metal/Oxide Nanostructures from first-principles: Ru13 supported on (TiO2)84 as a case study

10.26434/chemrxiv-2022-pv65l

Posted

Nov 14, 2022

Wei Fan, Toshiya Fukunaga, Shaofei Wu, Yi Han, Qifeng Zhou, Jinyi Wang, Zhengtao Li, Xudong Hou, Haipeng Wei, Yong Ni, Hiroyuki Isobe, Jishan Wu

Synthesis and chiral resolution of a triply twisted Möbius carbon nanobelt

10.26434/chemrxiv-2022-j1962

Posted

Nov 15, 2022

Krzysztof M. Bąk, Sophie C. Patrick, Xiaoxiong Li, Paul D. Beer, Jason J. Davis

Engineered Binding Microenvironments in Halogen Bonding Polymers for Enhanced Anion Sensing

10.26434/chemrxiv-2022-fdg8h

Posted

Nov 15, 2022

Matthias Golomb, Kasper Tolborg, Joaquín Calbo, Aron Walsh

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

10.26434/chemrxiv-2022-bszdt

Posted

Nov 15, 2022

Shubham Dutta, Akhila K. Sahoo

Palladium Catalyzed syn-1,2-ArylMethylation of Internal Alkynes

10.26434/chemrxiv-2022-z9kq4

Posted

Nov 15, 2022

Joseph Parr, Andreas Phanopoulos, Aaranjah Vickneswaran, Mark Crimmin

Understanding the Role of Ring Strain in beta-Alkyl Migration at Mg and Zn Centres

10.26434/chemrxiv-2022-xdqlq

Posted

Nov 15, 2022

The Old Quantum Theory for One-Electron Diatomic Ions and Molecules

Stephen Knudson

10.26434/chemrxiv-2022-v3txd-v2

Posted

Nov 15, 2022

Felipe J. Cardoso-Saldaña

Tiered Leak Detection and Repair Programs at Oil and Gas Production Facilities

10.26434/chemrxiv-2022-f7dfv

Posted

Nov 15, 2022

George Hudson, Lichang Wang

Silole-Analog MK-3 Dyes with a Large Bathochromic Shift for Organic Solar Cells

10.26434/chemrxiv-2022-6p7rr

Posted

Nov 15, 2022

Masanori Sakamoto, Masaki Hada, Fumihiko Uesugi, Wataru Ota, Thoru Sato

Localized surface plasmon resonance inducing cooperative Jahn–Teller effect for ultrafast crystal phase change in a nanocrystal

10.26434/chemrxiv-2022-1w19t-v4

Posted

Nov 15, 2022

Hua Chen, Anna S. Manvell, Mariusz Kubus, Maja A. Dunstan, Giulia Lorusso, David Gracia, Mike S. B. Jørgensen, Søren Kegnæs, Fabrice Wilhelm, Andrei Rogalev, Marco Evangelisti, Kasper S. Pedersen

Towards Frustration in Eu(II) Archimedean Tessellations

10.26434/chemrxiv-2022-v4bsx

Posted

Nov 15, 2022

Marco Reidelbach, Michaela Schneeberger, Martin Sebastian Zöllner, Mei Bai, Katharina Kubicek, Henning Kirchberg, Christian Bressler, Michael Thorwart, Carmen Herrmann

Solvent dynamics of aqueous halides before and after photoionization

10.26434/chemrxiv-2022-zkl9j

Posted

Nov 15, 2022

Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

10.26434/chemrxiv-2022-qqfbf

Posted

Nov 15, 2022

An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun-Fang Yang, Keke Wang, Yuan-Bin She

Data-driven design of porphyrin photocatalysts using deep transfer learning from quantum chemical databases

10.26434/chemrxiv-2022-2k21j

Posted

Nov 15, 2022

Takuya Kodama, Kenta Uchida, Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa, Mamoru Tobisu

Monovalent Germanium Radical Stabilized by a Phenalenyl Scaffold

10.26434/chemrxiv-2022-z0f7j

Posted

Nov 15, 2022

Yassin Elbatrawi, Taylor Gerrein, Avraz Anwar, Kamlesh Makwana, David Degen, Richard Ebright, Juan Del Valle

Total Synthesis of Pargamicin A

10.26434/chemrxiv-2022-dm96r

Posted

Nov 15, 2022

David Vázquez Parga, Anabel Jurado, Alberto Roldan, Francesc Viñes

A Computational Map of the Probe CO Molecule Adsorption and Dissociation on Transition Metal Low Miller Indices Surfaces

10.26434/chemrxiv-2022-0zp39

Posted

Nov 15, 2022

Francesc Viñes Solana, Adrià Calzada Escrig, Pablo Gamallo Belmonte

Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes

10.26434/chemrxiv-2022-hxq55

Posted

Nov 15, 2022

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Ringtail: a Python tool for efficient management and storage of virtual screening results

10.26434/chemrxiv-2022-x9ztv

Posted

Nov 15, 2022

Edward J. O'Loughlin, Maxim I. Boyanov, Kenneth M. Kemner, David R. Burris

Effects of Metal Amendments on the Reductive Dechlorination of Carbon Tetrachloride by Green Rust

10.26434/chemrxiv-2022-zsx7m

Posted

Nov 15, 2022

David W. C. MacMillan, Olivia L. Garry, Michael Heilmann, Jingjia Chen, Yufan Liang, Xiaheng Zhang, Xiaoshen Ma, Charles S. Yeung, David Jonathan Bennett

Rapid Access to 2-Substituted Bicyclo[1.1.1]pentanes

10.26434/chemrxiv-2022-s8skg

Posted

Nov 15, 2022

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

10.26434/chemrxiv-2022-gkxm6-v2

Posted

Nov 15, 2022

Madhulika Mazumder, Swapan K Pati

Influence of a Temperature Driven Structural Phase Transition on the Ionic Conductivity of Na6Mn(SO4)4 Vanthoffite System

10.26434/chemrxiv-2022-vwc7z

Posted

Nov 15, 2022

Pelin Ulukan, Saron Catak, Erdal Ertas

Synthesis of Stilbenes Using Various Catalysts and Investigation of their Optical Properties

10.26434/chemrxiv-2021-kkftp-v2

Posted

Nov 15, 2022

Hydrogen over helium: A philosophical position

Rene Vernon

10.26434/chemrxiv-2022-q0fld

Posted

Nov 16, 2022

Organic Electroactive Molecules for Li-Organic Hybrid Redox Flow Battery Application

RAJESH KUMAR SAHOO

10.26434/chemrxiv-2022-1gwvw

Posted

Nov 16, 2022

Chang-Su Cao, Han-Shi Hu, W. H. Eugen Schwarz, Jun Li

Periodic Law of Chemistry Overturns for Superheavy Elements

10.26434/chemrxiv-2022-l798p

Posted

Nov 16, 2022

YUQI YU, Arnau Rue Casamajo, William Finnigan, Christian Schnepel, Rhys Barker, Charlotte Morrill, Rachel Heath, Leonardo De Maria, Nicholas Turner, Nigel Scrutton

Structure-based design of biocatalytic panels for pharmaceuticals synthesis

10.26434/chemrxiv-2022-vz6gd

Posted

Nov 16, 2022

Artur Mardyukov, Raffael C. Wende, Peter R. Schreiner

Matrix Isolation and Photorearrangement of Cis– and Trans–1,2-Ethenediol to Glycolaldehyde

10.26434/chemrxiv-2022-gmjw4

Posted

Nov 16, 2022

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

10.26434/chemrxiv-2022-g91vh

Posted

Nov 16, 2022

Parul Rathee, Nicole Edelstein-Pardo, Amit Sitt, Roey J. Amir

Polymeric architecture as a tool for programming sequential enzyme-induced mesophase transitions

10.26434/chemrxiv-2022-20ntd

Posted

Nov 16, 2022

Xiangdong Xu, Dimitrios Valavanis, Paolo Ciocci, Samuel Confederat, Fabio Marcuccio, Jean-François Lemineur, Paolo Actis, Frédéric Kanoufi, Patrick Unwin

The new era of high throughput nanoelectrochemistry

10.26434/chemrxiv-2022-qn6dq-v2

Posted

Nov 16, 2022

Eimantas Duda, Subeesh Madayanad Suresh, David Hall, Sergey Bagnich, Rishabh Saxena, David Cordes, Alexandra Slawin, David Beljonne, Yoann Olivier, Anna Köhler, Eli Zysman-Colman

An oligomer approach for blue thermally activated delayed fluorescent emitters based on twisted donor-acceptor units

10.26434/chemrxiv-2022-sgszv

Posted

Nov 16, 2022

Arkaprava Banerjee, Agnieszka Gajewicz-Skretna, Kunal Roy

A machine learning q-RASPR approach for efficient predictions of the specific surface area of perovskites

10.26434/chemrxiv-2022-cvjg7

Posted

Nov 16, 2022

Lea Gundorff Nielsen, Thomas Just Sørensen

Effect of buffers and pH in antenna sensitized Eu(III) luminescence

10.26434/chemrxiv-2022-71mvq

Posted

Nov 16, 2022

Ville Korpelin, Gokarneswar Sahoo, Rasmus Ikonen, Karoliina Honkala

ReOx as a Brønsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis

10.26434/chemrxiv-2022-m72zk

Posted

Nov 16, 2022

Kaushik Nanda, Sahil Gulania, Anna Krylov

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

10.26434/chemrxiv-2022-v5tw9

Posted

Nov 16, 2022

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

10.26434/chemrxiv-2022-m7skm

Posted

Nov 16, 2022

Dick Hartmann Douma, Katia Nchimi Nono, Amir Hossein Omranpoor, Alessio Lamperti, Alberto Debernardi, Stephane Kenmoe

Probing the local environment of active sites during 2-propanol oxidation to acetone on the Co3O4 (001) surface: insights from first principles O K-edge XANES spectroscopy

10.26434/chemrxiv-2022-prv2w

Posted

Nov 16, 2022

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

10.26434/chemrxiv-2022-d6b0w

Posted

Nov 16, 2022

Daisuke Yoshioka, Yusuke Yoneda, I-Ya Chang, Hikaru Kuramochi, Kim Hyeon-Deuk, Yoichi Kobayashi

Quasi-reversible photoinduced displacement of aromatic ligands from semiconductor nanocrystals

10.26434/chemrxiv-2022-5v338

Posted

Nov 16, 2022

Carina Onneken, Tobias Morack, Olga Sokolova, Niklas Niemeyer, Christian Mück-Lichtenfeld, Constantin Daniliuc, Johannes Neugebauer, Ryan Gilmour

Light-Enabled Deracemization of Cyclopropanes by Al-Salen Photocatalysis

10.26434/chemrxiv-2022-jvg3z

Posted

Nov 17, 2022

Xu Kang, Yifei Zhu, Juanjuan Zhang, Chao Xu, Zhenggang Lan

On-the-Fly Nonadiabatic Dynamics of Caffeic Acid Sunscreen Compound

10.26434/chemrxiv-2022-5xfgw

Posted

Nov 17, 2022

Owen Kendall, Lesly Melendez-Correa, Jiawen Ren, Samantha Ratnayake, Billy Murdoch, Edwin Mayes, Joel van Embden, Daniel Gomez, Arrigo Calzolari, Enrico Della Gaspera

Photoactive p-type spinel CuGa2O4 nanocrystals

10.26434/chemrxiv-2022-776cb-v3

Posted

Nov 17, 2022

Shinji Iida, Tomoshi Kameda

Dissociation Rate Calculation via Constant-force Steered Molecular Dynamics Simulation

10.26434/chemrxiv-2022-88sqn-v2

Posted

Nov 17, 2022

Cassini-oval description of atomic binding: a new method to evaluate atomic hardness

weicheng zeng

10.26434/chemrxiv-2022-r9tmg-v2

Posted

Nov 17, 2022

Gordon Chalmers, Rustem Ustun, Daniel Tehrani, Bulent Uzun

Computational molecular explanation of Soybean AHAS resistance from P197S mutation

10.26434/chemrxiv-2022-jmwz1

Posted

Nov 17, 2022

Theodore Gazis, Peter Matthews

Reeling them in: Ph2PSiMe3 in the sequential formation of InP magic-sized clusters

10.26434/chemrxiv-2022-15xmc

Posted

Nov 17, 2022

Maxime Sueur, Julien F. Maillard, Oscar Lacroix-Andrivet, Christopher Paul Rüger, Pierre Giusti, Hélène Lavanant, Carlos Afonso

PyC2MC: an open-source software solution for visualization and treatment of high-resolution mass spectrometry data

10.26434/chemrxiv-2022-cmnk3

Posted

Nov 17, 2022

Raphael Klake, Stephen Collins, Joshua Sieber

A Unified Approach to the Aminoallylation of Carbonyl Compounds Through Cu-Catalyzed Enantioselective Reductive Coupling of Allenamides

10.26434/chemrxiv-2022-94pg8

Posted

Nov 17, 2022

Maitreyee Sharma Priyadarshini, Simone Venturi, Ivan Zanardi, Marco Panesi

Efficient Quasi-Classical Trajectory Calculations by means of Neural Operator Architectures

10.26434/chemrxiv-2022-fs3rv

Posted

Nov 17, 2022

Pamela Ubaldo, Nathan Colley, Kyle Plunkett, Lichang Wang

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

10.26434/chemrxiv-2022-hgmlj

Posted

Nov 17, 2022

Acetylcholinesterase (AchE) receptor-based In-Silico drug discovery for Alzheimer’s Disease

Rajesh Kumar Sahoo

10.26434/chemrxiv-2022-844vc

Posted

Nov 17, 2022

Haigen Fu, Tianzhang Qiao, Jose Carceller, Samantha MacMillan, Todd Hyster

Asymmetric C-Alkylation of Nitroalkanes via Enzymatic Photoredox Catalysis

10.26434/chemrxiv-2022-30n98

Posted

Nov 17, 2022

David Reber, Sam Jarvis, Michael Marshak

The role of energy density for grid-scale batteries

10.26434/chemrxiv-2022-5ddhs

Posted

Nov 17, 2022

Wan-Zhen Lin, W. Kristian Bostic, Noah Malmstadt

3D-Printed Microfluidic Device for High-Throughput Production of Lipid Nanoparticles Incorporating SARS-CoV-2 Spike Protein mRNA

10.26434/chemrxiv-2022-kgz7g

Posted

Nov 17, 2022

Benjamin Kash, Reginaldo Gomes, Chibueze Amanchukwu

Mitigating Electrode Inactivation During CO2 Electrocatalysis in Aprotic Solvents with Alkali Cations

10.26434/chemrxiv-2022-gzglq

Posted

Nov 17, 2022

Kehu Zhang, Silvia Moreno, Xueyi Wang, Yang Zhou, Susanne Boye, Dagmar Voigt, Brigitte Voit, Dietmar Appelhans

Biomimetic cell structures: Probing Induced pH-Feedback Loops and pH Self-Monitoring in Cytosol Using Binary Enzyme-loaded Polymersomes in Proteinosome

10.26434/chemrxiv-2022-wrl2l

Posted

Nov 17, 2022

Faraj Hasanayn, Patrick Holland, Alan Goldman, Alexander Miller

Lewis Structures and the Bonding Classification of End-on Bridging Dinitrogen Transition Metal Complexes

10.26434/chemrxiv-2022-p3nrk

Posted

Nov 17, 2022

Meng Ding, Bo Peng, Jia-Feng Zhou, Hui Chen, Yi-Song Zhu, En-Hui Yuan, Belén Albela, Laurent Bonneviot, Peng Wu, kun zhang

Molecular Manipulation of Micro-Environment of Au Active Sites on Mesoporous Silica for Enhanced Catalytic Reduction of 4-Nitrophenol

10.26434/chemrxiv-2022-vtg5f

Posted

Nov 17, 2022

Lin He, Fang Zhang, Qichao Zhang, Jichang Liu, Bin Dai

Synthesis of γ-alkenylated δ-sultones via Brønsted base-catalyzed Michael addition-SuFEx click reaction of allyl ketones and ethenesulfonyl fluorides

10.26434/chemrxiv-2022-kg8dg

Posted

Nov 17, 2022

Marta Pasquini, Marco Stenta

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

10.26434/chemrxiv-2022-cmrjk

Posted

Nov 18, 2022

Ali Almofleh, Hassan Aljama

Boron doping to limit sulfur poisoning on metal catalysts

10.26434/chemrxiv-2022-fqzds

Posted

Nov 18, 2022

Oxidation-controlled, Strain-Promoted Tellurophene-Alkyne Cycloaddition (OSTAC): A Bioorthogonal Reaction for Fast and Selective Protein Conjugation

Yong Jia Bu, Mark Nitz

10.26434/chemrxiv-2022-b8pdw

Posted

Nov 18, 2022

Timothy Tetrault, Reagan Meredith, Mi-Kyung Yoon, Christopher Canizares, Allen Oliver, Ian Carmichael, Anthony Serianni

One-Bond 13C-13C Spin-Coupling Constants in Saccharides: A Comparison of Experimental and Calculated Values By Density Functional Theory Using Solid-State 13C NMR and X-Ray Crystallography

10.26434/chemrxiv-2022-2cl7z

Posted

Nov 18, 2022

Nathaniel Sturniolo, Krista Hirsch, Caleb Meredith, Beau Beshires, Shawn Khanna, Malak Rayes, Michael Gallegos, Shannon McGee, Bryan Kaehr, Lauren Zarzar

Iridescence from total internal reflection at 3D microscale interfaces: mechanistic insights and spectral analysis

10.26434/chemrxiv-2022-z12s7

Posted

Nov 18, 2022

Sebastian Brickel, Andrey O. Demkiv, Rory M. Crean, Gaspar P. Pinto, Shina Caroline Lynn Kamerlin

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

10.26434/chemrxiv-2022-lvgbf

Posted

Nov 18, 2022

Shubham Sukumar Awate, Brendan Mostek, Shalini Kumari, Chengye Dong, Joshua Robinson, Ke Xu, Susan Fullerton-Shirey

Impact of Large Gate Voltages and Ultra-thin Polymer Electrolytes on Carrier Density in Electric-double-layer-gated Two-dimensional Crystal Transistors

10.26434/chemrxiv-2022-wrmhg

Posted

Nov 18, 2022

Vaidish Sumaria, Luan Nguyen, Franklin (Feng) Tao, Philippe Sautet

Atomic scale mechanism of platinum catalyst restructuring under a pressure of reactant gas

10.26434/chemrxiv-2022-6xrws-v2

Posted

Nov 18, 2022

Saer Samanipour, Jake O'Brien, Malcolm Reid, Kevin Thomas, Antonia Praetorius

From descriptors to intrinsic fish toxicity of chemicals: an alternative approach to chemical prioritization

10.26434/chemrxiv-2022-b8t79-v4

Posted

Nov 18, 2022

Tomas Matulaitis, Paloma Dos Santos, Youichi Tsuchiya, David Cordes, Alexandra Slawin, Chihaya Adachi, Ifor Samuel, Eli Zysman-Colman

Synthesis and Characterization of Blue-emitting Donor N-Substituted Tetraphenylimidazole Derivatives

10.26434/chemrxiv-2022-xtdd6

Posted

Nov 18, 2022

Bin Wu, Qian-Jun Ding, Zheng-Lin Wang, Rong Zhu

Alkyne Polymers from Stable Butatriene Homologues: Controlled Radical Polymerization of Vinylidenecyclopropanes

10.26434/chemrxiv-2022-92418

Posted

Nov 18, 2022

Qi Zhou, Brendan Wirtz, Tracy Schloemer, Michael Burroughs, Manchen Hu, Pournima Narayanan, Junrui Lyu, Arynn Gallegos, Colette Layton, Danielle Mai, Daniel Congreve

Spatially Controlled UV Light Generation at Depth Using Upconversion Micelles

10.26434/chemrxiv-2022-8ppfr

Posted

Nov 18, 2022

David Hall, Juan Carlos Sancho Garcia, Anton Pershin, David Beljonne, Eli Zysman-Colman, Yoann Olivier

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

10.26434/chemrxiv-2022-vg8gr

Posted

Nov 18, 2022

Fang Zhang, Qichao Zhang, Jichang Liu, Bin Dai, Lin He

Brønsted base-catalyzed assembly of sulfochromeno [4,3-b] pyrrolidines via tandem [3+2] cycloaddition-SuFEx click reaction of ethenesulfonyl fluorides and azomethine ylides

10.26434/chemrxiv-2022-2w3cr

Posted

Nov 18, 2022

Lidao Bao, Jiuwang Yu, Mr Morigentu, Xuhong Tian, Chenxu Zhai, Jiu Jin, Xiaodong Zhang, Fengchun Wang, Zhaoxin Yang, Jiahui Qin, Mila Na, Wenchen Liu, Yihao Xiao, Rigui Ye, Liang Zhang, Lan Wu

A computer simulation-based study on the intervention of active ingredients of Mongolian medicine into the S-protein of SARS-CoV-2-associated variant Omicron

10.26434/chemrxiv-2022-xmp4x

Posted

Nov 21, 2022

Material flows and Embodied Energy of Direct Air Capture

Bálint Simon

10.26434/chemrxiv-2021-bpg5d-v2

Posted

Nov 21, 2022

Sebastian Hock, Martin Lucas, Eva Kolle-Görgen, Maximilian Mellin, Jan P. Hofmann, Marcus Rose

[Pd(2-pymo)2]n/Al2O3 as MOF single site catalyst for the selective hydrogenation of acetylene

10.26434/chemrxiv-2022-rx3hw

Posted

Nov 21, 2022

Vladimir Korshun, Tatyana Kravchenko, Alexander Paramonov, Arsen Kudzhaev, Svetlana Efimova, Alexey Khorev, Gulnara Kudryakova, Igor Ivanov, Alexey Chistov, Anna Baranova, Maxim Krasilnikov, Olda Lapchinskaya, Anton Tyurin, Olga Ostroumova, Ivan Smirnov, Stanislav Terekhov, Olga Dontsova, Zakhar Shenkarev, Vera Alferova

Gausemycin antibiotic family act via Ca2+-dependent mem-brane targeting

10.26434/chemrxiv-2022-xc09k

Posted

Nov 21, 2022

Agata Sowińska, Michał Rostkowski, Agnieszka Krzemińska, Tzofia Englman, Faina Gelman, Agnieszka Dybala-Defratyka

Insights into Generalization of the Rate-Limiting Steps of the Dehalogenation by LinB and DhaA: A Computational Approach

10.26434/chemrxiv-2022-x2dj7-v2

Posted

Nov 21, 2022

Evan Spotte-Smith, Thea Petrocelli, Hetal Patel, Samuel Blau, Kristin Persson

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

10.26434/chemrxiv-2022-4bd1p-v3

Posted

Nov 21, 2022

Joshua Tropp, Dilara Meli, Ruiheng Wu, Bohan Xu, Samuel Hunt, Jason Azoulay, Bryan Paulsen, Jonathan Rivnay

Revealing the Impact of Molecular Weight on Mixed Conduction in Glycolated Polythiophenes Through Electrolyte Choice

10.26434/chemrxiv-2022-prr2h

Posted

Nov 21, 2022

Marea J. Blake, Hannah B. Castillo, Anna E. Curtis, Tessa R. Calhoun

Facilitating Flip-Flop: How Small-Molecule Structure Influences Interactions with Living Bacterial Membranes

10.26434/chemrxiv-2022-jmztm

Posted

Nov 21, 2022

Qiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, Lawal Ogunfowora, Sanjay Garimella, Olexandr Isayev, Brett Savoie

Comprehensive exploration of graphically defined reaction spaces

10.26434/chemrxiv-2022-1vmwv

Posted

Nov 21, 2022

James Hooper, Darshita Budhadev, Dario Fernandez Ainaga Ainaga, Nicole Hondow, Dejian Zhou, Yuan Guo

Polyvalent Glycan-Quantum Rods as Multifunctional Mechanistic Probes for Multivalent Glycan-Lectin Recognitions

10.26434/chemrxiv-2022-x5qj7

Posted

Nov 21, 2022

Wataru Ota, Motoyuki Uejima, Tohru Sato

Role of Vibronic Couplings and Energy Gap in the Internal Conversion Process of a Molecule

10.26434/chemrxiv-2022-49xgz

Posted

Nov 21, 2022

Nagendra Sharma, Raghunath Bag

Pd-Catalyzed site selective C(sp2)-H chalcogenation of amino acids and peptides using picolinamide auxiliary

10.26434/chemrxiv-2022-rd3qj

Posted

Nov 21, 2022

Alexander Mikherdov, Mingoo Jin, Hajime Ito

Co-crystals of NHC Au(I) Aryl Complexes with Iodoperfluoroarenes as a Platform for the Study of Au(I) Involving Halogen Bonding

10.26434/chemrxiv-2022-mnn0k

Posted

Nov 21, 2022

Sumit Naskar, Vladimiro Mujica, Carmen Herrmann

Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study

10.26434/chemrxiv-2022-h664m

Posted

Nov 21, 2022

Chiara Moretti, Claire Goldmann, Marianne Imperor-Clerc, Benjamin ABECASSIS

Gold nanoparticle superlattices: conditions for long range order, Moiré patterns and binary phase from a single population

10.26434/chemrxiv-2022-j4zgf

Posted

Nov 21, 2022

Reclaiming Polycarbonate from Compact Discs and its Use in Synthesizing Hollow Micro Spheres by Electrospraying

Manoj Praharaj Bhatnagar

10.26434/chemrxiv-2022-fmwrk

Posted

Nov 21, 2022

Yazdan Maghsoud, Chao Dong, G. Andrés Cisneros

Computational Characterization of the Inhibition Mechanism of Xanthine Oxidoreductase by Topiroxostat

10.26434/chemrxiv-2022-b3k94

Posted

Nov 21, 2022

Chemical Education

Isaac Agyekum, James Casey

Cyclic Voltammetry Quantification of Iron in Ferrous Sulfate Supplements: A Method of Successive Addition to One Solution

10.26434/chemrxiv-2022-2npj5-v2

Posted

Nov 21, 2022

Elliot Rossomme, William Hart-Cooper, William Orts, Colleen McMahan, Martin Head-Gordon

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

10.26434/chemrxiv-2022-xxpqc

Posted

Nov 21, 2022

Sumanta Chowdhury, Parul Sharma, Koustav Kundu, Partha Pratim Das, Preeti Rathi, Prem Felix Siril

Mixed-Ligand Assisted Direct Synthesis of Redox-Active UiO-66-(SH)2 Metal Organic Frameworks and Their Behavioural Pattern in Reductive and Oxidative Environments

10.26434/chemrxiv-2022-35rk2-v2

Posted

Nov 21, 2022

Jorge Martorell, Gary Rochelle, Michael Baldea, William Elliott, Camila Bauer

Comparison of Detailed Capital Expense Estimates for Two NGCC Retrofits with Capture by Amine Scrubbing

10.26434/chemrxiv-2022-xt6vf

Posted

Nov 22, 2022

tatsushi nakayama, bunji uno

Reactivity of trans-Resveratrol toward Electrogenerated Superoxide in N,N-Dimethylformamide

10.26434/chemrxiv-2022-lk0g5

Posted

Nov 22, 2022

Ashley Cronk, Yu-Ting Chen, Grayson Deysher, So-Yeon Ham, Hedi Yang, Phillip Ridley, Baharak Sayahpour, Long Hoang Bao Nguyen, Jin An Sam Oh, Jihyun Jang, Darren H.S. Tan, Ying Shirley Meng

Overcoming the Interfacial Challenges of LiFePO4 in Inorganic All-Solid-State Batteries

10.26434/chemrxiv-2022-673fh

Posted

Nov 22, 2022

Ke Zhang, Kun-Pu Ho, Anamika Chatterjee, Grace Park, Zhiyao Li, Jeffrey Catalano, Kimberly Parker

RNA hydrolysis at mineral-water interfaces

10.26434/chemrxiv-2022-11swk

Posted

Nov 22, 2022

Hassan Aljama, Zainab Alaithan, Ali Almofleh

Catalytic conversion of H2S to H2: Challenges and Catalyst Limitations

10.26434/chemrxiv-2022-f0r9r

Posted

Nov 22, 2022

Bernd Paulus, Till Biskup

Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format

10.26434/chemrxiv-2022-jsjnd

Posted

Nov 22, 2022

Thomas Kuczmera, Annalena Dietz, Andreas Boelke, Boris Nachtsheim

Azoiodazinium Salts – Synthesis and Reactivity

10.26434/chemrxiv-2022-pk670

Posted

Nov 22, 2022

Dongyang Chen, Yoshimasa Wada, Yu Kusakabe, Ei-ichi Kayahara, Liangsheng Sun, Katsuaki Suzuki, Hiroyuki Tanaka, Shigeru Yamago, Hironori Kaji, Eli Zysman-Colman

A Donor-Acceptor 10-Cycloparaphenylene and Its Use as an Emitter in an Organic Light-Emitting Diodes

10.26434/chemrxiv-2022-41pf6

Posted

Nov 22, 2022

Shohei Yoshinaga, Mahito Atobe, Naoki Shida

π-Extended Iodoarene as an Electrochemical Mediator for Oxidative C-N Coupling: Reactions, Mechanism, and Kinetics

10.26434/chemrxiv-2022-sggqd

Posted

Nov 22, 2022

Jennifer Morvan, Dylan Bouëtard, Lingyu Kong, Yajie Chou, Thomas Vives, Muriel Albalat, Thierry Roisnel, Christophe Crévisy, Paola Nava, Stéphane Humbel, Nicolas Vanthuyne, Hervé Clavier, Marc Mauduit

Expedient Access to Optically Pure Atropisomeric-NHC Ruthenium Complexes for (Z)-Selective Asymmetric Ring- Opening Cross Metathesis

10.26434/chemrxiv-2022-95shq

Posted

Nov 22, 2022

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

10.26434/chemrxiv-2022-4rrb6-v2

Posted

Nov 22, 2022

[2.2.2]Urea cryptand: an easily accessible neutral organic cage for anion binding in water

Xin Wu, Jack K. Clegg

10.26434/chemrxiv-2022-vc1j9

Posted

Nov 22, 2022

Nur Izyan Zulkafli, Mohamad Asyraf Jelas, Mohamad Fani Bin Sulaima, Mohammad Firdaus Bin Sukri, Mustahafah Bin Mohd Tahir, Dawid Hanak, Giorgos Kopanos

A demand response strategy for air compressors network with optimal production and energy utilisation

10.26434/chemrxiv-2022-jbq7l-v2

Posted

Nov 22, 2022

Chasity Love-Nkansah, Kang Sun, Chuan-Jian Zhong, Boris Averkiev, Donald Truhlar, Lichang Wang

Comparative density functional theory studies of Cu clusters

10.26434/chemrxiv-2022-78683

Posted

Nov 22, 2022

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Data-driven Reaction Template Fingerprints

10.26434/chemrxiv-2022-4kzp1

Posted

Nov 22, 2022

Renne Leini, Tatu Pantsar

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

10.26434/chemrxiv-2022-2s4zc

Posted

Nov 22, 2022

Eveline Maas, Theodosios Famprikis, Saskia Pieters, Jonas P. Dijkstra, Zhaolong Li, Steven Parnell, Ron Smith, Ernst van Eck, Swapna Ganapathy, Marnix Wagemaker

Re-investigating the structure-property relationship of the solid electrolyte Li 3-xIn1-xZrxCl6 and the impact of In-Zr(IV) substitution

10.26434/chemrxiv-2022-404jn

Posted

Nov 22, 2022

Tian-Lai Chen, Huiyuan Zhou, Xiwen Shu, Floyd Beckford, Mustafa Misir

Algorithm Selection for Protein-Ligand Docking: A Case Study on ACE with AutoDock

10.26434/chemrxiv-2022-19xh6-v2

Posted

Nov 22, 2022

Jyoti Sharma, Pier Alexandre Champagne

Computational elucidation of the reaction mechanisms of elemental sulfur and polysulfides with cyanide and phosphines

10.26434/chemrxiv-2022-qcjpw

Posted

Nov 22, 2022

Martyna Sokołowska, Maja Marchwiana, Miroslawa El Fray

Vitamin E-loaded polymeric nanoparticles from biocompatible adipate-based copolymer obtained using the nanoprecipitation method

10.26434/chemrxiv-2022-407gd

Posted

Nov 22, 2022

Alexander Braddock, Grace Lee, Emmanuel Theodorakis, Erik Romero

Interrogating Redox and Lewis Base Activations of Aminoboranes

10.26434/chemrxiv-2022-dxnz4-v3

Posted

Nov 22, 2022

Kurt Van Horn, Dongju Wang, Daniel Medina-Cleghorn, Peter Lee, Clifford Bryant, Chad Altobelli, Priyadarshini Jaishankar, Kevin Leung, Raymond Ng, Andrew Ambrose, Yinyan Tang, Michelle Arkin, Adam Renslo

Engaging a Non-Catalytic Cysteine Residue Drives Unprecedented Selectivity of Caspase Inhibition

10.26434/chemrxiv-2022-5wfm6

Posted

Nov 22, 2022

Michael Epshtein, Bruno Nunes Cabral Tenorio, Marta L Vidal, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Anna I. Krylov, Sonia Coriani, Stephen R. Leone

Signatures of the Bromine Atom and Open-Shell Spin-Coupling in the X-ray Spectrum of Bromobenzene Cation

10.26434/chemrxiv-2022-fptgg

Posted

Nov 22, 2022

Yu Harabuchi, Satoshi Maeda

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

10.26434/chemrxiv-2022-tl4vj

Posted

Nov 22, 2022

Hongyu Yu, Yang Zhong, Junyi Ji, Xingao Gong, Hongjun Xiang

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials

10.26434/chemrxiv-2022-h6f69

Posted

Nov 23, 2022

Brayan Roulier, Inbal Rush, Leticia M. Lazinski, Basile Pérès, Hamza Olleik, Guy Royal, Ayelet Fishman, Marc Maresca, Romain Haudecoeur

Resorcinol-based hemiindigoid derivatives as human tyrosinase inhibitors and melanogenesis suppressors in human melanoma cells

10.26434/chemrxiv-2022-prgfw-v2

Posted

Nov 23, 2022

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Daniel Probst

10.26434/chemrxiv-2022-z6s5m

Posted

Nov 23, 2022

Carlos A. Ramos-Guzmán, Milorad Andjelkovic, Kirill Zinovjev, J. Javier Ruiz-Pernía, Iñaki Tuñón

Impact of SARS-CoV-2 3CL Protease Mutations on Nirmatrelvir Inhibitory Efficiency. Computational Insights into Potential Resistance Mechanisms

10.26434/chemrxiv-2022-5t3s9

Posted

Nov 23, 2022

Samuel Bhutto, Reagan Hooper, Brandon Mercado, Patrick Holland

Mechanism of Nitrogen-Carbon Bond Formation From Iron(IV) Disilylhydrazido Intermediates During N2 Reduction

10.26434/chemrxiv-2022-mk6fs

Posted

Nov 23, 2022

Ayooluwa Ilesanmi, Gbenga Dairo, Toheeb Balogun, Bibiire Awoyale

Targeting PDE6D for inhibiting KRAS: A computational approach

10.26434/chemrxiv-2022-fx16b

Posted

Nov 23, 2022

Ritums Cepitis, Nadežda Kongi, Jan Rossmeisl, Vladislav Ivaništšev

Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

10.26434/chemrxiv-2022-v59bt

Posted

Nov 23, 2022

Mengxue Huang, Lifang Chen, Ruimin Ding, Wenwen Shi, Qianqian Qin, Jie Yang, Shufang Shi, Shanshan Liu, Xi Yin

Solution-Phase Synthesis of Co-N-C Catalysts Using Alkali Metals-Induced N-C Templates with Metal Vacancy-Nx sites

10.26434/chemrxiv-2022-xnh88

Posted

Nov 23, 2022

Rintaro Kaguchi, Akira Katsuyama, Toyotaka Sato, Satoshi Takahashi, Motohiro Horiuchi, Shin-ichi Yokota, Satoshi Ichikawa

‘Exploration and Expansion’ in Peptide Sequence: Discovery of Structurally-Optimized Polymyxin Derivatives Facilitated by Peptide Scanning and in situ Screening Chemistry

10.26434/chemrxiv-2022-001zq

Posted

Nov 23, 2022

Ruiping Li, Nitsan Barel, Vasudevan Subramaniyan, Francoise Tibika, Roy Hoffman, Yuri Tulchinsky

Sulfonium-Pincer Ligands Flexibility in Pt(II) Complexes

10.26434/chemrxiv-2022-6ks78

Posted

Nov 23, 2022

Pan Sun, Erik A. Binter, Trung Vo, Ilan Benjamin, Mrinal K. Bera, Binhua Lin, Wei Bu, Mark L. Schlossman

Relevance of surface adsorption and aqueous complexation for the separation of Co(II) and Ni(II)

10.26434/chemrxiv-2022-r2hff

Posted

Nov 23, 2022

Thais Aparecida Sales, Teodorico de Castro Ramalho, Mateus Aquino Gonçalves

Structural parameters of the interaction between ciprofloxacin and human topoisomerase-II β enzyme: toward new 19F NMR Chemical Shift probes

10.26434/chemrxiv-2022-w6m4j

Posted

Nov 23, 2022

Dalton Hanaway, Rose Kennedy

An Automated Variable E-Field DFT Application (A.V.E.D.A.) for Evaluation of Optimally Oriented Electric Fields on Chemical Reactivity

10.26434/chemrxiv-2022-4wr1m-v2

Posted

Nov 23, 2022

Brylon Denman, Erin Plasek, Courtney Roberts

Superseding Substrate Control with Catalyst Control to Improve Regioselectivity in Aryne Annulations

10.26434/chemrxiv-2022-qn1s1-v2

Posted

Nov 23, 2022

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

10.26434/chemrxiv-2022-w3x91-v2

Posted

Nov 23, 2022

Phillip Ridley, Long Hoang Bao Nguyen, Elias Sebti, George Duong, Yu-Ting Chen, Baharak Sayahpour, Ashley Cronk, Grayson Deysher, So-Yeon Ham, Jin An Sam Oh, Erik A. Wu, Darren H. S. Tan, Jean-Marie Doux, Raphaële Clément, Jihyun Jang, Ying Shirley Meng

Glass-Ceramic Sodium-Deficient Chlorides with High Sodium-ion Conductivity

10.26434/chemrxiv-2022-x7llq

Posted

Nov 23, 2022

Julong Jiang, Koji Kubota, Mingoo Jin, Zhi Jian Wang, Tasuku Nakajima, Hajime Ito, Jian Ping Gong, Satoshi Maeda

Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites Utilizing Two Forces

10.26434/chemrxiv-2022-fr09l

Posted

Nov 23, 2022

Kayla Hess, Nathan Spear, Sophia Vogelsang, Janet Macdonald, Lauren Buchanan

Determining the impact of gold nanoparticles on amyloid aggregation with 2D IR spectroscopy

10.26434/chemrxiv-2022-d95sr

Posted

Nov 23, 2022

Reformulation of the neutron Dirac equation & neutron proton fusion

Han Geurdes

10.26434/chemrxiv-2022-vqd9b

Posted

Nov 23, 2022

Claire Welton, Julien Trébosc, Sheetal Jain, Manjunatha Reddy G N

Deuteron-proton isotope correlation spectroscopy of molecular solids

10.26434/chemrxiv-2022-ttgpz

Posted

Nov 24, 2022

Joseph R. A. Kincaid, Madison J. Wong, Nnamdi Akporji, Fabrice Gallou, David M. Fialho, Bruce H. Lipshutz

Introducing Savie: A Biodegradable Surfactant Enabling Chemo- and Bio-catalysis & Related Reactions in Recyclable Water

10.26434/chemrxiv-2022-bhzns

Posted

Nov 24, 2022

Xinyan Wang, Jichen Li, Lan Yang, Feiyang Chen, Yingze Wang, Junhan Chang, Junmin Chen, Linfeng Zhang, Kuang Yu

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

10.26434/chemrxiv-2022-2c7gv

Posted

Nov 24, 2022

Santanu Pattanayak, Louise Berben

Pre-equilibrium Reaction Mechanism as a Strategy to Enhance Rate and Lower Overpotential in Electrocatalysis

10.26434/chemrxiv-2022-pdfdd-v2

Posted

Nov 24, 2022

Jason Dutton, Lachlan Sharp-Bucknall, Marcus Sceney, Keith White

Synthesis, structural characterization, reactivity and catalytic activity of mixed halo/triflate ArI(OTf)(X) species

10.26434/chemrxiv-2022-0618g

Posted

Nov 24, 2022

JAGRIT GROVER, GAURAV PRAKASH, GOUTAM KUMAR LAHIRI, DEBABRATA MAITI

Metal free photoinduced C(sp3)–H thioarylation

10.26434/chemrxiv-2022-hfftk

Posted

Nov 24, 2022

Lukas Waterloo, Tara Pfeiffer, Harald Huebner, Fabrizio Fierro, Regine Brox, Stefan Löber, Dorothee Weikert, Masha Y. Niv, Peter Gmeiner

Discovery of 2-aminopyrimidines as potent agonists for the bitter taste receptor TAS2R14

10.26434/chemrxiv-2022-7zc11

Posted

Nov 24, 2022

Oriane DELAUNAY, Eya ZGHAB, Audrey Denicourt-Nowicki, Alain ROUCOUX

Photocatalytic oxygen transfer as an innovative route for N2O upgrading

10.26434/chemrxiv-2022-2phc7

Posted

Nov 24, 2022

Ayan Jati, Suranjana Dam, Shekhar Kumar, Kundan Kumar, Biplab Maji

A π-Conjugated Covalent Organic Framework Enables Interlocked Nickel/Photoredox Catalysis for Light-Harvesting Cross-Coupling Reactions

10.26434/chemrxiv-2022-vhgsg

Posted

Nov 24, 2022

Effects of discharging rates on Lithium-Sulfur batteries via simulation

Shaoxuan Zhang

10.26434/chemrxiv-2022-q5j4r

Posted

Nov 24, 2022

Guodu Liu, Wanjun Chen, Xin long Yan, Xu Guo, Rongrong Lv, Tao Zhang, Zhaozhou Li, Jian Yang, Shaofang Zhou

Highly Enantioselective Ni(0)-Catalyzed Cascade Reductive Syn-Arylative Cyclization for Five-membered Heterocyclics Bearing Chiral Quaternary Carbon Stereocenters of Tetrasubstituted Allylic Alcohols

10.26434/chemrxiv-2022-x0n2w

Posted

Nov 24, 2022

John Young, Noah McQueen, Charithea Charalambous, Spyros Foteinis, Olivia Hawrot, Manuel Ojeda, Hélène Pilorgé, John Andresen, Peter Psarras, Phil Renforth, Susana Garcia, Mijndert van der Spek

The cost of direct air capture and storage: the impact of technological learning, regional diversity, and policy.

10.26434/chemrxiv-2022-dp36t-v3

Posted

Nov 24, 2022

Jonathan Melville, Andrew Licini, Yogesh Surendranath

Electrolytic Synthesis of White Phosphorus is Promoted in Oxide-Deficient Molten Salts

10.26434/chemrxiv-2021-zjcs8-v2

Posted

Nov 24, 2022

Wojtek Treyde, Kai Riedmiller, Frauke Gräter

Bond dissociation energies of X−H bonds in proteins

10.26434/chemrxiv-2022-d7lcs-v2

Posted

Nov 24, 2022

Sameera S. Abeyrathna, Nisansala S. Abeyrathna, Priyanka Basak, Gordon W. Irvine, Limei Zhang, Gabriele Meloni

Plastic recognition and electrogenic uniport translocation of 1st-, 2nd-, and 3rd-row transition and post-transition metals by primary-active transmembrane P1B-2-type ATPase pumps

10.26434/chemrxiv-2022-q7rcn

Posted

Nov 24, 2022

Xiuxiu Yang, Edward Reijerse, Nils Nöthling, Daniel SantaLucia, Markus Leutzsch, Alexander Schnegg, Josep Cornella

Synthesis, Isolation and Characterization of Two Cationic Organo-bismuth(II) Pincer Complexes Relevant in Radical Redox Chemistry

10.26434/chemrxiv-2022-h697n

Posted

Nov 24, 2022

Claire Dopp, Riddhi Golwankar, Shaun Kelsey, Alexander Erickson, Justin Douglas, James Blakemore

Vanadyl as a Spectroscopic Probe of Tunable Ligand Donor Strength in Bimetallic Complexes

10.26434/chemrxiv-2022-t8p04

Posted

Nov 24, 2022

Rameswar Bhattacharjee, Ethan Hare, Pere Miro

Structure, Properties, and Reactivity of Polyoxocationic Zirconium and Hafnium Clusters

10.26434/chemrxiv-2022-sk9z3

Posted

Nov 24, 2022

Jasmine Gomez, Nicholas Vishnosky, Spencer Kim, Steluta Dinca, Rachel Steinhardt

Near-IR actuator bimorphs: soft robot locomotion and Piezo protein activation

10.26434/chemrxiv-2022-gfzjs

Posted

Nov 24, 2022

Braden Weight, Ming Zheng, Sergei Tretiak

Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

10.26434/chemrxiv-2022-d56f5

Posted

Nov 24, 2022

Benjamin Mitchell, Andrei Chirila, Daniel Zhou, Jonathan Kephart, Alexandra Velian

Metal-support interactions regulate substrate binding in Fe/Co/Se cluster catalysts

10.26434/chemrxiv-2022-f19xz

Posted

Nov 24, 2022

Nagendra Sharma, Subhashree Panda

New Transient Directing Group: Diethoxyethyl-L-Proline Facilitate Mono ortho-Arylation at Ar-yl-Amines/-Amino acids via Pd-Catalysed C(sp2)-H Activation

10.26434/chemrxiv-2022-3x6rc

Posted

Nov 24, 2022

Saki Maejima, Eiji Yamaguchi, Akichika Itoh

Visible Light-induced regioselective bifunctionalization of α-olefin; Development of one-pot photo-synthesis of C3-substituted dihydrobenzofurans

10.26434/chemrxiv-2022-rx5pd-v3

Posted

Nov 24, 2022

Xiao Ren, Tianze Wu, Zizhao Gong, Lulu Pan, Jianling Meng, Haitao Yang, FreyjaBjork Dagbjartsdottir, Adrian Fisher, Hongjun Gao, Zhichuan J. Xu

The origin of magnetization-caused increment in water oxidation

10.26434/chemrxiv-2022-0tmtk

Posted

Nov 24, 2022

Nitu Verma, Kishore Gajula, Rakesh Gupta, Beena Rai

Multiscale Modeling of Molecule Transport through Skin’s Deeper Layers

10.26434/chemrxiv-2022-spkff

Posted

Nov 24, 2022

Hidenori Okamura, Momoka Iida, Yui Kaneyama, Fumi Nagatsugi

o-Nitrobenzyl oxime ethers enable photo-induced cyclization reac-tion to provide phenanthridines under aqueous conditions

10.26434/chemrxiv-2022-gjn1v

Posted

Nov 24, 2022

Eduardo José Carvalho-Junior, Caio Oliveira

Nickel-Catalyzed Double Bond Transposition under Kinetic Control

10.26434/chemrxiv-2022-w9n02

Posted

Nov 25, 2022

Marcus Tze-Kiat Ng, Ahmed S. M. Ismail, Alexander J. S. Hammer

A catalyst acceleration platform towards realizing the energy transition

10.26434/chemrxiv-2022-mk21t

Posted

Nov 25, 2022

Ladislav Lóška, Vojtěch Dočekal, Ivana Císařová, Jan Veselý

Stereoselective N-Heterocyclic Carbene Catalyzed Formal [4+2] Cycloaddition: Access to Chiral Heterocyclic Cyclohexenones

10.26434/chemrxiv-2022-xc9md

Posted

Nov 25, 2022

Tao Wang, Abhishek Kumar Gupta, David Cordes, Alexandra Slawin, Eli Zysman-Colman

Improving Efficiency Roll-off in Multi-Resonant Thermally Activated Delayed Fluorescent OLEDs Through Modulation of the Energy of the T2 State

10.26434/chemrxiv-2022-g92t8

Posted

Nov 25, 2022

Zhi Zhao, Yurong Li, Haibin Wang, Yupeng Shan, Xuemei Liu, Mengfei Wu, Xinping Zhang, Xiaoyan Song

Ultra-tough self-healing hydrogel via hierarchical energy associative dissipation

10.26434/chemrxiv-2022-0mgq4

Posted

Nov 25, 2022

Donna McNeale, Lygie Esquirol, Shoko Okada, Shai Strampel, Noor Dashti, Bernd Rehm, Trevor Douglas, Claudia Vickers, Frank Sainsbury

Tunable In Vivo Co-localisation of Enzymes Within P22 Capsid-Based Nanoreactors

10.26434/chemrxiv-2022-dsq19

Posted

Nov 25, 2022

Péter Pál Fehér, Ádám Madarász, András Stirling

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

10.26434/chemrxiv-2022-pfvhc-v3

Posted

Nov 25, 2022

Francoise Remacle, Raphael D. Levine

A Quantum Information Processing Machine for Computing by Observables

10.26434/chemrxiv-2022-dtv6v-v3

Posted

Nov 25, 2022

Ayoub Kdimy, Seong Jong Kim, Zulfiqar Ali, Md Imdadul Khan, Siddharth Tripathi, Souad El Hajjaji, Hoang Le

Isolation of Bis(2-Ethylhexyl) Terephthalate and Bis(2-Ethylhexyl) Phthalate from Capparis spinosa L. Leaves

10.26434/chemrxiv-2022-b0gz4

Posted

Nov 25, 2022

Chin Hong Ooi, Nam-Trung Nguyen, Gregor Kijanka

Automated semiquantitative analysis of protein macroarrays

10.26434/chemrxiv-2022-pglv8

Posted

Nov 25, 2022

Kevin Lam, Matthew Leech, Dmitrii Nagornii, Jamie Walsh, Cyrille Kiaku, Darren Poole, Joseph Mason, Iain Goodall, Perry Devo

eFluorination using cheap and readily available tetrafluoroborate salts

10.26434/chemrxiv-2022-b1v2c

Posted

Nov 25, 2022

Jigyansa Sahoo, Jeetendra Panda, Santanab Giri, Gokarneswar Sahoo

A Bee-line Approach to Access Organocatalysts: A Suitable Base Catalyzed, Time-dependent, Chemoselective O-functionalization of Prolinol

10.26434/chemrxiv-2022-c6htr

Posted

Nov 25, 2022

Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao

Graphical understanding of electron delocalization and aromatic characteristic of unusual cyclo[18]carbon precursor, C18Br6

10.26434/chemrxiv-2022-jfdw5

Posted

Nov 28, 2022

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

10.26434/chemrxiv-2022-kls5q

Posted

Nov 28, 2022

Blake Simpkins, Zimo Yang, Adam Dunkelberger, Igor Vurgaftman, Jeffrey Owrutsky, Wei Xiong

Comment on “Isolating Polaritonic 2D-IR Transmission Spectra”

10.26434/chemrxiv-2022-clnmp

Posted

Nov 28, 2022

Ding-Yuan Kuo, Emily Nishiwaki, Ricardo Rivera-Maldonado, Brandi Cossairt

The Role of Hydrogen Adsorption Site Diversity in Catalysis on Transition Metal Phosphide Surfaces

10.26434/chemrxiv-2022-bwnmj-v2

Posted

Nov 28, 2022

Hao Zhang, Jiaxin Gao, Anthony Shoji Hall

Promoting Cu Catalyzed CO2 electroreduction to multi-carbon products by tuning the activity of H2O

10.26434/chemrxiv-2022-xx3vr-v2

Posted

Nov 28, 2022

Effect of Particulate Reinforcing Agents on Shore Hardness and Scratch Hardness of Polymeric Hybrid Blend Composites

Manoj Praharaj Bhatnagar

10.26434/chemrxiv-2022-4x475

Posted

Nov 28, 2022

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon

Force Decomposition Analysis: A method to decompose intermolecular forces into physically relevant component contributions

10.26434/chemrxiv-2022-4jk6h

Posted

Nov 28, 2022

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

10.26434/chemrxiv-2022-vhmq0

Posted

Nov 28, 2022

Kaitlin Rae M. Corpus, Justin C. Bui, Aditya M. Limaye, Lalit M. Pant, Karthish Manthiram, Adam Z. Weber, Alexis T. Bell

Beyond Tafel Analysis for Electrochemical CO2 Reduction

10.26434/chemrxiv-2022-9rx0m

Posted

Nov 28, 2022

Charu Sharma, Indrajit Maity, Andreas Walther

pH Feedback Systems to Program Autonomous Self-Assembly and Material Lifecycles

10.26434/chemrxiv-2022-lbppx

Posted

Nov 28, 2022

Bing Han, Tu-Ming Liu, Chang-Yuan Xu, Zuo-Shuai Wang, Chen-Hui Gao, Zheng-Hu Li

Radical Decarboxylative 1,2,3-Trifunctionalization of 3-Enoic Acids via 1,4-Imino-N Shift: A Modular Approach to Functionalized 3,4-Dihydroisoquinolines

10.26434/chemrxiv-2022-vz567

Posted

Nov 28, 2022

Marcus Einert, Arslan Waheed, Dominik Moritz, Stefan Lauterbach, Anna Kundmann, Sahar Daemi, Helmut Schlaad, Frank Osterloh, Jan Philipp Hofmann

Mesoporous CuFe2O4 Photoanodes for Solar Water Oxidation: Impact of Surface Morphology on the Photoelectrochemical Properties

10.26434/chemrxiv-2022-txgvp

Posted

Nov 28, 2022

Teresa Lee, Daniel Straus, Weiwei Xie, Robert Cava

Tunable Magnetic Transition Temperatures in Organic-Inorganic Hybrid Cobalt Chloride Hexagonal Perovskites

10.26434/chemrxiv-2022-nb9q9

Posted

Nov 28, 2022

Théo Pesenti, Emilie Gillon, Samir Messaoudi, Yohann Guillaneuf, Anne Imberty, Julien Nicolas

Increasing the Hydrophilicity of Cyclic Ketene Acetals Improves the Hydrolytic Degradation of Vinyl Copolymers and the Interaction of Glycopolymer Nanoparticles with Lectins

10.26434/chemrxiv-2022-t2cbp

Posted

Nov 28, 2022

Beiqi Sun, Wenke Li, Qianyi Liu, Gaoge Zhang, Fanyang Mo

Transition-metal Free Visible Light Photoredox-catalyzed Remote C(sp3)-H Borylation Enabled by 1,5-Hydrogen Atom Transfer

10.26434/chemrxiv-2022-4gl53

Posted

Nov 28, 2022

Kazuhiro J. Fujimoto, Fumika Minowa, Michiya Nishina, Shunta Nakamura, Sayaka Ohashi, Kota Katayama, Hideki Kandori, Takeshi Yanai

Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment

10.26434/chemrxiv-2022-zr0vz

Posted

Nov 28, 2022

Ali Mortazavi, Fu V. Song, Michael Michael Dudman, Michael J. Evans, Robert Copcutt, Giovanni Romanelli, Franz Demmel, David H. Farrar, Stewart F. Parker, Kun V. Tian, Devis Di Tommaso, Gregory A. Chass

CO2-mineralization and carbonation reactor rig: design and validation for in situ neutron scattering experiments - Engineering and Lessons Learned

10.26434/chemrxiv-2022-hfxtx

Posted

Nov 29, 2022

Fahimeh Khakzad, Narendra Dewangan, Tzu-Han Li, Farshad Safi Samghabadi, Ronard Herrera Monegro, Megan Robertson, Jacinta Conrad

Fouling Resistance and Release Properties of Poly(sulfobetaine) Brushes with Varying Alkyl Chain Spacer Length and Molecular Weight

10.26434/chemrxiv-2022-g18jf

Posted

Nov 29, 2022

Takashi Kitao, Takumi Miura, Ryo Nakayama, Yusuke Tsutsui, Yee Seng Chan, Hironobu Hayashi, Hiroko Yamada, Shu Seki, Taro Hitosugi, Takashi Uemura

Synthesis of polyacene: exceeding the limits of benzene rings extension

10.26434/chemrxiv-2022-151bv

Posted

Nov 29, 2022

Carlos Lima, Leonardo Soares, Victor Yukuhiro, Ana Silva, Richard Landers, Patrick Figueiredo, Roberto Lima, Marco Arruda, Claudia Longo, Cléo Pires, Pablo Fernández

Glycerol (photo)electro-oxidation on carbon supported Ag nanoparticles modified with low amounts of Pt. Activity, selectivity and the effect of visible-light irradiation

10.26434/chemrxiv-2022-b76n2

Posted

Nov 29, 2022

Jia Ge, Wenchang Zhang, Ming Luo, Giuseppe Catalanotti, Brian. G Falzon, Colm Higgins, Dinghua Zhang, Yan Jin, Dan Sun

Multi-objective optimization of thermoplastic CF/PEKK drilling through a hybrid method integrating NSGA-II and TOPSIS: an approach towards sustainable manufacturing

10.26434/chemrxiv-2022-3xrg0

Posted

Nov 29, 2022

Yachao Zeng, Chenzhao Li, Boyang Li, Michael Zachman, Esen Alp, Stavros Karakalos, Marcos Lucero, Bingzhang Zhang, Maoyu Wang, Zhenxing Feng, Guofeng Wang, Jian Xie, David Cullen, Deborah Myers, Jean-Pol Dodelet, Gang Wu

Challenging the Activity-Durability Tradeoff of Fe-N-C Fuel Cell Catalysts via Controlling thermal Activation Atmosphere

10.26434/chemrxiv-2022-g4zj8

Posted

Nov 29, 2022

Runwei Jiao, Xuhong Ren, Xiheng Li, Shitao Sun, Hao Zhu, Bin Lin, Huiming Hua, Dahong Li, Xinhua He

Synthesis of two quinolines from one substrate: The beginning of regulating the duality of free radicals

10.26434/chemrxiv-2022-v0kmr

Posted

Nov 29, 2022

Jérémy Pecourneau, Raul Losantos, Axel Gansmuller, Stéphane Parant, Yann Bernhard, Maxime Mourer, Antonio Monari, Andreea Pasc

Tuning the competition between photoisomerization and photothermy in biomimetic cyclocurcumin analogues

10.26434/chemrxiv-2022-0d9cn

Posted

Nov 29, 2022

Stephen Goldup, Ivan Aprahamian

Off Detailed Balance: Non-Equilibrium Steady States in Catalysis, Molecular Motors and Supramolecular Materials

10.26434/chemrxiv-2022-49s4d-v2

Posted

Nov 29, 2022

Momoka Shimaoka, Masahiro Sai

Silver-Catalyzed Tandem Cyclization for Syntheses of Azaoxa- and Diazaspirocycles

10.26434/chemrxiv-2022-j2xkk

Posted

Nov 29, 2022

Natalia Osmolovskaya, Bilova Tatiana, Viet D. Vu, Anastasia Orlova, Ludmila Kuchaeva, Nadezhda Frolova, Elena Tarakhovskaya, Andrej Frolov

Metabolic responses to zinc stress in Amaranthus caudatus roots and leaves

10.26434/chemrxiv-2022-zskh5

Posted

Nov 29, 2022

Xin Yang, Arghya Bhowmik, Tejs Vegge, Heine Anton Hansen

Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces

10.26434/chemrxiv-2022-b1pt5

Posted

Nov 29, 2022

Pamela Ubaldo, Henok Abshiro, Franklin Cavender, Jay Means, Dale Hales, Lichang Wang

Osmotic pressure induced toxicity by aggregation of citrate-coated silver nanoparticles inside HepG2 cells

10.26434/chemrxiv-2022-6nhtt

Posted

Nov 29, 2022

Shaun O'Donnell, Reinhard Kremer, Paul Maggard

Metastability and Photoelectrochemical Properties of Cu2SnO3 and Cu2-xLixTiO3: Two New Cu(I)-Based Oxides with Delafossite Structures

10.26434/chemrxiv-2022-fkldz

Posted

Nov 29, 2022

Niladri Sekhar Roy, Biswajit Das, Debayan Sarkar

Photosensitizer Free Visible Light Synthesis of Multifunctional Coumarins from Trans-hydroxy acrylates

10.26434/chemrxiv-2022-m6nv8-v2

Posted

Nov 29, 2022

Advanced applications of cellulose nanocrystals: a mini review

Aref Abbasi Moud

10.26434/chemrxiv-2022-0cckl

Posted

Nov 29, 2022

Hai-Jun Zhang, Michał Ociepa, Molhm Nassir, Bin Zheng, Sarah Lewicki, Veronica Salmaso, Helay Babury, Jessica Nagel, Salahuddin Mirza, Beatriz Bueschbell, Haneen Al-Hroub, Olga Perzanowska, Ziqing Lin, Michael Schmidt, Martin Eastgate, Kenneth Jacobson, Christa Müller, Joanna Kowalska, Jacek Jemielity, Phil Baran

Practical Stereocontrolled Access to Thioisosteres of Essential Signaling Molecules and Building Blocks for Life: Nucleoside Di- and Triphosphates

10.26434/chemrxiv-2022-r4hpx

Posted

Nov 29, 2022

Shiori Watabe, Nahoko Kuroki, Hirotoshi Mori

Comprehensive COSMO-RS Exploration of Highly CO2 Selective Hydrogen-bonding Binary Absorbents even under Humid Conditions

10.26434/chemrxiv-2022-bwc99

Posted

Nov 29, 2022

Zhaoxuan Xie, Yinxuan Song, Fangwen Peng, Jianhao Li, Yifan Cheng, Lingzhi Zhang, Yingjin Ma, Yingqi Tian, Zhen Luo, Haibo Ma

Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program

10.26434/chemrxiv-2022-wgdf7

Posted

Nov 29, 2022

Dissolution of Soda-Lime Glass in Beverages

Vedant Badoni

10.26434/chemrxiv-2022-6nh2p

Posted

Nov 30, 2022

Understanding Charge Recombination of TiO2 using Ultrafast mid-Infrared Spectroscopy: The Effect of Photogenerated Holes

Ahmed M. El-Zohry

10.26434/chemrxiv-2022-hbgp0

Posted

Nov 30, 2022

Takafumi Ogawa, Bin Miao, Jiake Wei, Bin Feng, Naoya Shibata, Tsuneaki Matsudaira, Satoshi Kitaoka

Oxygen K-edge spectra of Yb2O 3 polymorphs, Yb2SiO5, and Yb2Si2O7: First-principles simulations and EELS measurements

10.26434/chemrxiv-2022-lvt66

Posted

Nov 30, 2022

Hideya Tanaka, Masaaki Nakamoto, Hiroto Yoshida

Theoretical calculation-based ammonia affinity: A unified method for evaluating Lewis acidity of organoboronic acid derivatives

10.26434/chemrxiv-2022-tlps8

Posted

Nov 30, 2022

Daniel Baier, Tilo Rensch, Konrad Bergheim, Viktoria Pietryga, Sven Graetz, Lars Borchardt

The Mechanochemical Fries Rearrangement: Manipulating Isomer Ratios in the Synthesis of p-Hydroxyacetophenone at Different Scales

10.26434/chemrxiv-2022-c0zqg

Posted

Nov 30, 2022

Lukas Schneider, Martina Kalt, Samuel Koch, Shanmugi Sithamparanathan, Veronika Villiger, Johann Mattiat, Flavia Kradolfer, Ekaterina Sylshkina, Sandra Luber, Mathias Bonmarin, Caroline Maake, Bernhard Spingler

BODIPY-Based Photothermal Agents with Unprecedented Phototoxic Indices for Cancer Treatment

10.26434/chemrxiv-2022-pmkj8-v3

Posted

Nov 30, 2022

Peter Ertl, Eva Altmann, Sophie Racine

The most common linkers in bioactive molecules and their bioisosteric replacement network

10.26434/chemrxiv-2022-lvckb

Posted

Nov 30, 2022

Haitao Zhang, Carmen Herrmann

The Interaction between TEMPO Radicals and Gold Surfaces

10.26434/chemrxiv-2022-gdqvc

Posted

Nov 30, 2022

Sudhakar Pagidi, Suman Kuila, Kleitos Stavrou, Andrew Danos, Alexandra Slawin, Andrew Monkman, Eli Zysman-Colman

Azaborine as a Versatile Weak Donor for Deep Blue Thermally Activated Delayed Fluorescence

10.26434/chemrxiv-2022-jb4v0

Posted

Nov 30, 2022

Edson de Souza, Tomaz Chorro, CARLOS CORREIA

Thermal Analysis of Arenediazonium Tetrafluoroborate Salts: Stability and Hazardous Evaluation

10.26434/chemrxiv-2022-1cgxg

Posted

Nov 30, 2022

Sathiya Mariyappan, Parth Desai, Juan Forero-Saboya, Valentin Meunier, Gwenaëlle Rousse, Michael Deschamps, Artem Abakumov, Jean-Marie Tarascon

Mastering the synergy between Na3V2(PO4)2F3 electrode and electrolyte: A must for Na-ion cells

10.26434/chemrxiv-2022-716b5

Posted

Nov 30, 2022

Gregor Meyer, Marius Wolf, Stefan Hanstein, Marcus Rose

Mechanocatalytic partial depolymerization of lignocellulosic feedstock towards oligomeric glycans

10.26434/chemrxiv-2022-zcqtq

Posted

Nov 30, 2022

Nicholas Yates, Matthew Warnes, Reuben Breetveld, Christopher Spicer, Nathalie Signoret, Martin Fascione

Preparation and Application of an Inexpensive α-Formylglycine Building Block Compatible with Fmoc Solid-Phase Peptide Synthesis

10.26434/chemrxiv-2022-z84gd

Posted

Nov 30, 2022

Alexander Thom, Gemma Turner, Zachary Davis, Martin Ward, Ignas Pakamore, Claire Hobday, David Allan, Mark Warren, Iain Oswald, Russell Morris, Stephen Moggach, Sharon Ashbrook, Ross Forgan

Pressure-Induced Postsynthetic Cluster Anion Substitution in a MIL-53 Topology Scandium Metal-Organic Framework

10.26434/chemrxiv-2022-wmrjp

Posted

Nov 30, 2022

Ryusei Matsumoto, Saho Yoshioka, Miho Yuasa, Yoshitsugu Morita, Genji Kurisu, Nobutaka Fujieda

An Artificial Metallolyase with Pliable 2-His-1-Carboxylate Facial Triad for Stereoselective Michael Addition

10.26434/chemrxiv-2022-5sh4j

Posted

Nov 30, 2022

Liam Griffin, Mathias Ellwanger, Jonathon Clark, Aisling Roper, Andreas Heilmann, Simon Aldridge

Bis(aluminyl)magnesium: a source of nucleophilic or radical aluminium-centred reactivity

10.26434/chemrxiv-2022-s63x6

Posted

Nov 30, 2022

Damien Degoulange, Raj Pandya, Michael Deschamps, Dhyllan Skiba, Betar Gallant, Sylvain Gigan, Hilton de Aguiar, Alexis Grimaud

Direct Imaging of Micrometer Thick Interfaces in Salt-Salt Aqueous Biphasic Systems

10.26434/chemrxiv-2022-gd84k

Posted

Nov 30, 2022

Ishita Bhattacharjee, Debashree Ghosh, Ankan Paul

Subverting covalency gives rise to ionic bonding in high spin states of heterodiatomics

10.26434/chemrxiv-2022-m407m

Posted

Nov 30, 2022

Steven Dannenberg, Dennis Seth, Emma Finfer, Rory Waterman

Divergent Mechanistic Pathways for Copper(I) Hydrophosphination Catalysis: Understanding that Allows for Diastereoselective Hydrophosphination of a Tri-substituted Styrene

10.26434/chemrxiv-2022-kxcg8-v2

Posted

Nov 30, 2022

Kazuki Matsuo, Eiji Yamaguchi, Akichika Itoh

Halogen-bonding-promoted Photo-induced C–X Borylation of Aryl Halide using Phenol Derivatives

10.26434/chemrxiv-2022-glvkg-v2

Posted

Nov 30, 2022

Niamh Curtin, Donal O'Shea, Massimiliano Garre, Jean-Baptiste Bodin, Nicolas Solem, Rachel Meallet-Renault

Exploiting Directed Self-Assembly and Disassembly for off-to-on Fluorescence Responsive Live Cell Imaging

10.26434/chemrxiv-2022-77rw1

Posted

Nov 30, 2022

Christopher Copeman, Hudson A. Bicalho, Maxwell W. Terban, Diego Troya, Martin Etter, Paul L. Frattini, Daniel W. Wells, Ashlee J. Howarth

Adsorptive Removal of Iodate Oxyanions from Water using a Zr-based Metal–Organic Framework

10.26434/chemrxiv-2022-zc01b

Posted

Nov 30, 2022

Massimiliano Delferro, Katherine E. McCullough, Daniel S. King, Saumil Chheda, Magali Ferrandon, Timothy A. Goetjen, Zoha H. Syed, Trent R. Graham, Nancy Washton, Omar Farha, Laura Gagliardi

High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic Framework-Supported Catalyst Design

10.26434/chemrxiv-2022-jwxvl

Posted

Nov 30, 2022

Adam Sapnik, Chao Sun, Joonatan Laulainen, Duncan Johnstone, Rik Brydson, Timothy Johnson, Paul Midgley, Thomas Bennett, Sean Collins

Mapping nanocrystalline disorder within an amorphous metal–organic framework

10.26434/chemrxiv-2022-3x6jf

Posted

Nov 30, 2022

Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz, Jr

QM/MM Simulations on NVIDIA and AMD GPUs

10.26434/chemrxiv-2022-x1z2l

Posted

Nov 30, 2022

Cheng-Han Li, Daniel Tabor

Accelerating Organic Electronic Materials Design with Low-Cost, Robust Molecular Reorganization Energy Predictions

10.26434/chemrxiv-2022-fk22p

Posted

Nov 30, 2022

Tristan Borchers, Filip Topic, Mihails Arhangelskis, Jogirdas Vainauskas, Hatem Titi, Oleksandr Bushuyev, Christopher Barrett, Tomislav Friscic

Three-in-one: dye-volatile cocrystals exhibiting intensity-dependent photo-chromic, photo-mechanical and photo-carving response

10.26434/chemrxiv-2022-88vqk

Posted

Nov 30, 2022

Anas Karuth, Gerardo Casanola-Martin, Levi Lystrom, Wenfang Sun, Dmitri Kilin, Svetlana Kilina, Bakhtiyor Rasulev

Combined Machine Learning, Computational and Experimental Analysis of the Iridium(III) Complexes with Red to Near-IR Emission

10.26434/chemrxiv-2022-d6l8v

Posted

Nov 30, 2022

Xuan Zhang, Zikuan Wang, Zhen Li, Sason Shaik, Binju Wang

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

10.26434/chemrxiv-2022-2fhkp

Posted

Nov 30, 2022

Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik

Augmenting Polymer Datasets by Iterative Rearrangement

10.26434/chemrxiv-2022-hxvcc

Posted

Nov 30, 2022

Ruhui Yao, Jian Hou, Xin Zhang, Yi Li, Junhui Lai, Qinqin Wu, Qinglian Liu, Lei Zhou

Targeted photodynamic neutralization of SARS-CoV-2 mediated by singlet oxygen