Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2023-kdg9p

Posted

Jul 03, 2023

Liam Pascoe, Li Feng Lim, Fabian Kallmeier, Nicholas Cox, Penelope Brothers, Jamie Hicks

One- and two-electron reductions of a bulky BODIPY compound

10.26434/chemrxiv-2023-r2wtp

Posted

Jul 03, 2023

Akash Raman, Carla Corina dos Santos Porto, Han Gardeniers, Cíntia Soares, David Fernández Rivas, Natan Padoin

Investigating Mass Transfer Around Spatially-Decoupled Electrolytic Bubbles

10.26434/chemrxiv-2023-ml4jd

Posted

Jul 03, 2023

Zuping Xiong, Jianyu Zhang, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang

Excited-state odd-even effect in through-space interactions

10.26434/chemrxiv-2023-jd9sk

Posted

Jul 03, 2023

Miriam Calabrese, Rosa Gomila, Andrea Pizzi, Antonio Frontera, Giuseppe Resnati

Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron Density Acceptors

10.26434/chemrxiv-2023-czgfb

Posted

Jul 03, 2023

Roger Sanchis-Gual, Diego Hunt, Camilo Jaramillo-Hernandez, Álvaro Seijas-Da Silva, Martín Mizrahi, Carlo Marini, Víctor Oestreicher, Gonzalo Abellán

Crystallographic and geometrical dependence of water oxidation activity in Co-based layered hydroxides

10.26434/chemrxiv-2022-rcq28-v2

Posted

Jul 03, 2023

Joseph Watson, Ruth Pollard, Marc Etherington, Jonathan Knowles

A modular approach to tuning the charge transfer properties of photoluminescent quinine analogues.

10.26434/chemrxiv-2023-pn532-v2

Posted

Jul 03, 2023

Rupayan Biswas, Upakarasamy Lourderaj

Inelastic Scattering of Formaldehyde on Au(111) surface

10.26434/chemrxiv-2023-bm5qc-v2

Posted

Jul 03, 2023

Vamshi Sammeta, Brian Anderson, John Norris, Chad Torrice, Carstyn Joiner, Shubin Liu, Haoxi Li, Konstantin Popov, Sean Fanning, Donald McDonnell, Timothy Willson

Structural Determinants of the Binding and Activation of Estrogen Receptor alpha by Phenolic Thieno[2,3-d]pyrimidines

10.26434/chemrxiv-2023-wrzhc

Posted

Jul 03, 2023

Cheng-Han Li, Daniel P. Tabor

Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Levels

10.26434/chemrxiv-2023-bgcjg-v2

Posted

Jul 03, 2023

Wilson Phung, Corey Bakalarski, Trent Hinkle, Wendy Sandoval, Michael Marty

The UniDec Processing Pipeline for Rapid Analysis of Biotherapeutic Mass Spectrometry Data

10.26434/chemrxiv-2023-tbh20-v2

Posted

Jul 03, 2023

Myeonggi Choe, Handolsam Chung, Wonjun Kim, Younggeun Jang, Zhaoying Wang, Zonghoon Lee

In Situ Transmission Electron Microscopy of Temperature-dependent Carbon Nanofiber and Carbon Nanotube Growth from Ethanol Vapor

10.26434/chemrxiv-2023-d4m21-v2

Posted

Jul 03, 2023

Pengchao Zhang, Muye Feng, Xuefei Xu

Double-layer distribution of hydronium and hydroxide ions in the air-water interface

10.26434/chemrxiv-2023-5l2wf-v2

Posted

Jul 03, 2023

Javier Bonet-Aleta, Juan V Alegre-Requena, Javier Martin-Martin, Miguel Encinas-Gimenez, Ana Martin-Pardillos, Pilar Martin-Duque, Jose L Hueso, Jesus Santamaria

Cu-releasing nanoparticles induce the catalytic transamination of amino acids and GSSG under tumor microenvironment conditions

10.26434/chemrxiv-2023-9ckg2

Posted

Jul 03, 2023

Wilson C. Edenfield, Alexander H. Mason, Qingheng Lai, Amol Agarwal, Takeshi Kobayashi, Yosi Kratish, Tobin J. Marks

Rapid Polyolefin Plastics Hydrogenolysis Mediated by Single-Site Heterogeneous Electrophilic/Cationic Organo-Group IV Catalysts

10.26434/chemrxiv-2023-vsnd5

Posted

Jul 03, 2023

Christian Mason, Lichang Wang

DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

10.26434/chemrxiv-2023-jt7jh

Posted

Jul 03, 2023

Maria Harris Rasmussen, Julius Seumer, Jan Halborg Jensen

De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates

10.26434/chemrxiv-2023-lchmv

Posted

Jul 03, 2023

Yi Yang, renhe tang, Seifallah Abid, Lhoussain Khrouz, JULIEN VANTOUROUT, Anis Tlili

Organophotocatalyzed Synthesis of Vinyl-SCF3 and Benzoyl-SCF3 Using a New Shelf-Stable PhPh-N-(SCF3)(CF3) Reagent.

10.26434/chemrxiv-2023-p11b2

Posted

Jul 03, 2023

Jun Xia, Lecheng Zhang, Xiao Zhu, Stan Z. Li

Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction?

10.26434/chemrxiv-2023-xl49v-v3

Posted

Jul 03, 2023

Matthew Reuter, Claire Bushey, Diego Javier-Jimenez, Rory Waterman

Commercially Available Organolithium Compounds as Effective, Simple Precatalysts for Silicon–Nitrogen Heterodehydrocoupling

10.26434/chemrxiv-2023-xgzqj

Posted

Jul 03, 2023

Winald Kitzmann, David Hunger, Antti-Pekka Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, Katja Heinze

Electronic Structure and Excited State Dynamics of the NIR-II Emissive Molybdenum(III) Analog to the Molecular Ruby

10.26434/chemrxiv-2023-pm760

Posted

Jul 03, 2023

Wei Shu, Ming-Shang Liu, Huan Meng

Unified Metal-Free Intermolecular Heck-Type Sulfonylation, Cyanation, Amination, Amidation of Alkenes by Thianthrenation

10.26434/chemrxiv-2023-xsgh1

Posted

Jul 03, 2023

Christine Marie Arndt, Jacqueline Bitai, Jessica Brunner, Till Opatz, Paola Martinelli, Andreas Gollner, Kevin R Sokol, Matthias Krumb

One-pot synthesis of CRBN PROTACs via photoinduced C(sp2)–C(sp3) cross coupling and amide formation for PROTAC library synthesis

10.26434/chemrxiv-2023-64h6v

Posted

Jul 03, 2023

Kirill Zinovjev, Paul Guénon, Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Damien Laage, Iñaki Tuñón

Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases

10.26434/chemrxiv-2023-m8v8x

Posted

Jul 03, 2023

Jeaphianne van Rijn, Marvin Martens, Ammar Ammar, Mihaela-Roxana Cimpan, Valerie Fessard, Peter Hoet, Nina Jeliazkova, Sivakumar Murugadoss, Ivana Vinković Vrček, Egon Willighagen

Exploring Adverse Outcome Pathways for Nanomaterials with semantic web technologies

10.26434/chemrxiv-2023-kjcl6

Posted

Jul 03, 2023

Zeynep Su Ziylan, Geert-Jan de Putter, Meike Roelofs, Jan Maarten van Dijl, Dirk-Jan Scheffers, Marthe Walvoort

Evaluation of Kdo-8-N3 Incorporation into Lipopolysaccharides of Various Escherichia coli Strains

10.26434/chemrxiv-2023-qsgcq

Posted

Jul 03, 2023

Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

10.26434/chemrxiv-2023-585vf

Posted

Jul 03, 2023

Hiroya Nishikawa, Motonobu Kuwayama, Atsuko Nihonyanagi, Barun Dhara, Fumito Araoka

Rapid, solvent-minimized and sustainable access to various types of ferroelectric-fluid molecules by harnessing mechano-chemical technology

10.26434/chemrxiv-2023-c9rv3

Posted

Jul 03, 2023

Sourabh Kumar, Baris Demir, Lucio Colombi Ciacchi, Tim Neudecker

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

10.26434/chemrxiv-2023-6p49m

Posted

Jul 03, 2023

Venkata Lakshmi Borra, Prasanta Jana, P P Sahoo, Prakash Venkatesan, Mehmet Ali Recai Önal, Chenna Rao Borra

Selective Recovery of Rare Earth Elements by Smelting of Magnets

10.26434/chemrxiv-2023-zlb7d

Posted

Jul 03, 2023

Shunsuke Yamamoto, Ryusei Miyako, Ryota Maeda, Yuya Ishizaki, Masaya Mitsuishi

Dip Coating of Water-Resistant PEDOT:PSS Films Based on Physical Crosslinking

10.26434/chemrxiv-2023-x7qmd

Posted

Jul 04, 2023

Sebastian Baumgart, Mohsen Sotoudeh, Axel Groß

Rhombohedral (R-3) Prussian White as cathode material: An ab-initio study

10.26434/chemrxiv-2023-qqmqm

Posted

Jul 04, 2023

Neethu Thomas, Parasuraman Swaminathan

Transmittance modulation by gold nanoparticle mediated wet chemical etching of silica

10.26434/chemrxiv-2023-m6279

Posted

Jul 04, 2023

Insights into the Influence of Geochemistry on Kerogen and Organic-rich Mudrocks

Mohammad alaqib

10.26434/chemrxiv-2023-lfmtp

Posted

Jul 04, 2023

Diego Javier-Jiménez, Bryan Novas, Rory Waterman

Zirconocene-Mediated Radical Hydrophosphination

10.26434/chemrxiv-2023-vdj01-v2

Posted

Jul 04, 2023

Jan Řezáč, Aurélien de la Lande

On the role of charge transfer in many-body non-covalent interactions

10.26434/chemrxiv-2023-lh8vr-v3

Posted

Jul 04, 2023

Kanda Borgognoni, Zach Nilsson, Christopher Ackerson

In situ Synthesis of Metal Selenide Nanoparticles by Selenium Nanoparticle Disproportionation

10.26434/chemrxiv-2023-vrbdb

Posted

Jul 04, 2023

Perla J. Sandoval, Karen Lopez, Andres Arreola, Anida Len, Pomaikaimaikalani Yamaguchi, Rina Kawamura, Camron X. Stokes, Cynthia Melendrez, Davida Simpson, Sang-Jun Lee, Charles Titus, Virginia Altoe, Sami Sainio, Dennis Nordlund, Kent Irwin, Abraham Wolcott

Quantum Diamonds at the Beach: Chemical insights into silica growth on nanoscale diamond using multimodal characterization and simulation

10.26434/chemrxiv-2023-5b4hl-v2

Posted

Jul 04, 2023

rashid hussain, Zulkarnain Haider, Hira Khalid, M.Qaiser Fatmi, Simone Carradori, Amelia Cataldi, Susi Zara

Computational Medicinal Chemistry applications to cure Asian-prevalent strain of Hepatitis C Virus

10.26434/chemrxiv-2023-6vnvt-v2

Posted

Jul 04, 2023

Ivy Guan, Joanna Liu, Renata Sawyer, Xiang Li, Wanting Jiao, Yannasittha Jiramongkol, Mark White, Lejla Hagimola, Freda Passam, Denise Tran, Xiaoming Liu, Simone Schoenwaelder, Shaun Jackson, Richard Payne, Xuyu Liu

Integrating Phenotypic and Chemoproteomic Approaches to Identify Covalent Targets of Dietary Electrophiles in Platelets

10.26434/chemrxiv-2023-97zxk

Posted

Jul 04, 2023

Changfeng Si, Yan-Nan Hou, Dianming Sun, Kai Wang, Xiao-hong Zhang, Eli Zysman-Colman

The Influence of Nitrogen Doping of the Acceptor in Orange–Red Thermally Activated Delayed Fluorescence Emitters and OLEDs

10.26434/chemrxiv-2023-dlzrb

Posted

Jul 04, 2023

Amey Pasarkar, Gianluca Bencomo, Simon Olsson, Adji Bousso Dieng

Vendi Sampling For Molecular Simulations: Diversity As A Force For Faster Convergence And Better Exploration

10.26434/chemrxiv-2023-crmpg

Posted

Jul 04, 2023

Enrique M. Arpa, Sven Stafström, Bo Durbeej

Through-Space Transmission of Unidirectional Rotary Motion in a Molecular Photogear

10.26434/chemrxiv-2023-9362l

Posted

Jul 04, 2023

Vasyl Veremeienko, Chloe MAGNE, Minh-Huong Ha-Thi, Ana Arteni, Andrew Pascal, Mikas Vengris, Thomas Pino, Robert Bruno, Manuel Llansola-Portoles

Singlet fission in heterogeneous lycopene aggregates

10.26434/chemrxiv-2023-t3q2s

Posted

Jul 04, 2023

Adriana Calaça Serrão, Sreekar Wunnava, Avinash Vicholous Dass, Lennard Ufer, Philipp Schwintek, Christof B. Mast, Dieter Braun

High-Fidelity Templated Ligation of RNA via 2′,3′-cyclic Phosphate

10.26434/chemrxiv-2023-m261p

Posted

Jul 04, 2023

Chia-Lin Lin, Pei-Chi Huang, Simone Graessle, Christoph Grathwol, Pierre Tremouilhac, Sylvia Vanderheiden, Patrick Hodapp, Sonja Herres-Pawlis, Alexander Hoffmann, Fabian Fink, Georg Manolikakes, Till Opatz, Andreas Link, M. Manuel B. Marques, Lena J. Daumann, Manuel Tsotsalas, Frank Biedermann, Hatice Mutlu, Eric Täuscher, Felix Bach, Tim Drees, Steffen Neumann, Nicole Jung, Stefan Bräse

Supporting Sustainability of Chemistry by Linking Research Data with Physically Preserved Research Materials

10.26434/chemrxiv-2023-2dd4c

Posted

Jul 04, 2023

Marc H. Garner, J. Terence Blaskovits, Clemence Corminboeuf

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

10.26434/chemrxiv-2023-568ks

Posted

Jul 04, 2023

Elious Mondal, Eric Koessler, Justin Provazza, Nickolas Vamivakas, Steven Cundiff, Todd Krauss, Pengfei Huo

Quantum Dynamics Simulations of the 2D Spectroscopy for Exciton Polaritons

10.26434/chemrxiv-2023-s1kp3

Posted

Jul 04, 2023

Biswajit Bhattacharya, Adam Michalchuk, Dorothee Silbernagel, Heinz Sturm, Franziska Emmerling

Stepwise Tuning the Mechanical Flexibility of 1D Coordination Polymer Single Crystals

10.26434/chemrxiv-2023-nshlt

Posted

Jul 04, 2023

Maxime van der Heijden, Marit Kroese, Zandrie Borneman, Antoni Forner-Cuenca

Investigating mass transfer relationships in stereolithography 3D printed electrodes for redox flow batteries

10.26434/chemrxiv-2023-kpd8x-v2

Posted

Jul 04, 2023

Kanda Borgognoni, Bradley Guilliams, Rachel Cohen, Christopher Ackerson

Cloneable Selenium Nanoparticles As Multi-modal Bio-imaging Contrast Agents

10.26434/chemrxiv-2023-7sm53

Posted

Jul 04, 2023

Jean-Claude BERTHET, Kieu Phung, Pierre Thuéry, Thibault Cantat

CO2/13CO2 Dynamic Exchange in the Formate Complex [(2,9-(tBu)2-phen)Cu(O2CH)] and its Catalytic Activity in the Dehydrogenation of Formic Ac-id

10.26434/chemrxiv-2023-pvkgc

Posted

Jul 04, 2023

Alisa Wikaputri, Parimala Shivaprasad

Simultaneous geraniol and citronellol transesterification using Pseudomonas fluorescens lipase for the production of fragrance, flavour and pharmaceutical esters: a kinetic study

10.26434/chemrxiv-2023-p2qzz

Posted

Jul 04, 2023

Takeshi Hasegawa, Shoji Nakayama

PFAS science and regulation should be reconsidered using fluorine-specific physical chemistry

10.26434/chemrxiv-2023-r42hj

Posted

Jul 05, 2023

Zesen Lin, Maosheng Li, Ryota Kabe

Air-stable Copolymer Exhibiting Near-Infrared Long-Persistent Luminescence

10.26434/chemrxiv-2023-t5bnk

Posted

Jul 05, 2023

Ryusei Morimoto, Takaya Ogawa, Kazuma Torii, Tetsu Seno, Hideyuki Okumura, Keiichi N. Ishihara

Low Apparent Activation Energy of Ammonia Synthesis over Ru Catalyst Supported by Hydrogen Storage Material

10.26434/chemrxiv-2023-ng4n7-v2

Posted

Jul 05, 2023

Lisa Gourdon-Grünewaldt, Olivier Blacque, Gilles Gasser, Kevin Cariou

Towards Copper(I) Clusters for Photo-Induced Oxidation of Biological Thiols in Living Cells

10.26434/chemrxiv-2023-qxlgg

Posted

Jul 05, 2023

Bethan S. Jones, Connie M. Ross, Gabriel Foley, Nico Kress, Raine E. S. Thomson, Yosephine Gumulya, Martin A. Hayes, Elizabeth M. J. Gillam, Sabine L. Flitsch

Engineering Biocatalysts for the C-H Activation of Fatty Acids using Ancestral Sequence Reconstruction

10.26434/chemrxiv-2023-qn9gj

Posted

Jul 05, 2023

Kate J. McKnelly, William J. Howitz, Taylor A. Thane, Renée D. Link

Specifications Grading at Scale: Improved Letter Grades and Grading-Related Interactions in a Course with over 1,000 Students

10.26434/chemrxiv-2022-77wr7-v3

Posted

Jul 05, 2023

Alexandru Topor, Mihai Adrian Voda, Paul R. Vasos

Water proton magnetisation lifetimes in the Earth's magnetic field to follow free-radical formation in real time

10.26434/chemrxiv-2023-1ptm6-v2

Posted

Jul 05, 2023

Yongchao Xie, Sevcan Erşan, Xun Guan, Jingyu Wang, Jihui Sha, Shuangning Xu, James A. Wohlschlegel, Junyoung O. Park, Chong Liu

Unexpected metabolic rewiring of CO2 fixation in H2-mediated materials-biology hybrids

10.26434/chemrxiv-2023-3fjl6

Posted

Jul 05, 2023

Nasrin Ghanbari Ghalehjoughi, Renjie Wang, Savannah Kelley, Xuewei Wang

Ultrasensitive Ionophore-Based Liquid Sensors for Colorimetric Ion Measurements in Whole Blood

10.26434/chemrxiv-2023-7s65b

Posted

Jul 05, 2023

Shuwen Yue, Aditya Nandy, Heather Kulik

Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning

10.26434/chemrxiv-2023-r1n4m

Posted

Jul 05, 2023

Venkata Sai Sreyas Adury, Arnab Mukherjee

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

10.26434/chemrxiv-2023-pnhc4

Posted

Jul 05, 2023

Copper-Catalyzed Sulfimidations of Benzylic C(sp3)-H Bonds

Xunbo Lu, Guoling Huang

10.26434/chemrxiv-2023-4zjpd

Posted

Jul 05, 2023

Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana, Molly M. Stevens, Mauricio Barahona

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

10.26434/chemrxiv-2023-m3xlm

Posted

Jul 05, 2023

Synthesis and Evaluation on the Performance of Ferrofluid in Wastewater Treatment

Gehad Ibrahim

10.26434/chemrxiv-2023-t3mtm

Posted

Jul 06, 2023

Goh Sennari, Richmond Sarpong

Use of Emerging C–H Functionalization Methods to Implement Strategies for the Divergent Total Syntheses of Bridged Polycyclic Natural Products

10.26434/chemrxiv-2023-tphcd

Posted

Jul 06, 2023

Adriana Caracciolo, Juan Carlos San Vincente Veliz, Dandan Lu, Hua Guo, Markus Meuwly, TIMOTHY MINTON

Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions

10.26434/chemrxiv-2023-cf93b

Posted

Jul 06, 2023

Arthur H. G. David, Daryna Shymon, Hayley Melville, Lou-Ann Accou, Adèle Gapin, Magali Allain, Olivier Alévêque, Maximilien Force, Alexis Grosjean, Pietrick Hudhomme, Laura Le Bras, Antoine Goujon

Ortho O-Annulated AzaBenzannulated PeryleneDiimide and BisAzaCoroneneDiimide

10.26434/chemrxiv-2023-625fl

Posted

Jul 06, 2023

Gianmarc Grazioli, Andy Tao, Inika Bhatia, Patrick Regan

A Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation

10.26434/chemrxiv-2023-pnfgx

Posted

Jul 06, 2023

Fleming Kretschmer, Eva-Maria Harrieder, Martin Hoffmann, Sebastian Böcker, Michael Witting

RepoRT: A comprehensive repository for small molecule retention times

10.26434/chemrxiv-2023-1mq73-v2

Posted

Jul 06, 2023

Vishnu Aravind, Alex Kumar

Using ML to repurpose FDA drugs for the treatment of Diabetic Cardiomyopathy

10.26434/chemrxiv-2023-fsh24

Posted

Jul 06, 2023

Azam Rashidian, Jan Dusek, Martin Drastik, Lucie Smutná, Kristin Fritsche, Albert Braeuning, Antti Poso, Thales Kronenberger, Petr Pavek

Filling the blank space: Branched 4-nonylphenols isomers are responsible for robust constitutive androstane receptor (CAR) activation by nonylphenol

10.26434/chemrxiv-2023-6jvnf

Posted

Jul 06, 2023

New strategies of Designing Nickel-based Multifunctional Materials for Various Catalytic Applications: New advances

Mamadou Kalan DIALLO

10.26434/chemrxiv-2023-gcxt4

Posted

Jul 06, 2023

Peng Wang, Lu Qiu, Jintong Wu, Tao Wen

Thermal-annealing Enhanced Room-temperature Phosphorescence of Polymer-based Organic Materials

10.26434/chemrxiv-2023-k7hn6

Posted

Jul 06, 2023

Diego Perez-Alvarez, Jacob Brown, Jason Stafford

Modification of kitchen blenders into controllable laboratory mixers for mechanochemical synthesis of atomically thin materials

10.26434/chemrxiv-2023-xhj0v

Posted

Jul 06, 2023

Changfeng Si, Tao Wang, Abhishek Kumar Gupta, David Cordes, Alexandra Slawin, Jay Siegel, Eli Zysman-Colman

Room-Temperature Multiple Phosphorescence from Functionalized Corannulenes: Temperature Sensing and Afterglow Organic Light-Emitting Diode

10.26434/chemrxiv-2023-j1n1p

Posted

Jul 06, 2023

Austin Flueckiger, Christopher Snyder, Giuseppe Petrucci

Nontrivial Impact of Relative Humidity on Organic New Particle Formation from Ozonolysis of cis-3-Hexenyl Acetate

10.26434/chemrxiv-2023-21vt3

Posted

Jul 06, 2023

Development of a Fluctuating Charge Model for Zinc Containing Metalloproteins

Luke Landry, Pengfei Li

10.26434/chemrxiv-2023-71bbj

Posted

Jul 06, 2023

Jason Thompson, Andrew Paluch

Revisiting the Clausius/Clapeyron Equation and the Cause of Linearity

10.26434/chemrxiv-2023-b4hwx

Posted

Jul 06, 2023

Christoph Helling, Cameron Jones

Schlenk-type Equilibria of Grignard-analogous Arylberyllium Complexes: Steric Effects

10.26434/chemrxiv-2023-fzk1h

Posted

Jul 06, 2023

Justin Chalker, Rumana Hossain, Veena Sahajwalla

Green Chemistry and Engineering for Our Future

10.26434/chemrxiv-2023-zmbcn

Posted

Jul 06, 2023

Debabrata Maiti, Tanay Pal, Premananda Ghosh, Minhajul Islam, Srimanta Guin, Suman Maji, Suparna Dutta, Jayabrata Das, Haibo Ge

A Prodigious Behavior of Cycloalkyl Carboxylic Acid to Access 2D Space from 3D Space via Multifold C-H Activation

10.26434/chemrxiv-2023-97041

Posted

Jul 06, 2023

Vidmantas Kalendra, Justinas Turcak, Gediminas Usevicius, Hugo Karas, Miriam Hülsmann, Adelheid Godt, Gunnar Jeschke, Juras Banys, John J.L. Morton, Mantas Simenas

Q-band EPR cryoprobe

10.26434/chemrxiv-2023-mghr2

Posted

Jul 06, 2023

Tarun Narayan, Mary-Kate Reidy, Sarah Heelan, Alan O'Riordan, Han Shao

Real-time Electrochemical Sensor for Phosphate Sensing in Soil-Water

10.26434/chemrxiv-2023-zl4hz

Posted

Jul 06, 2023

Fabian Langkabel, Pascal Krause, Annika Bande

JELLYFISH: a modular code for wave function-based electron dynamics simulations and visualizations on traditional and quantum compute architectures

10.26434/chemrxiv-2023-p8384

Posted

Jul 06, 2023

Lara Victoria Aiassa, Giuseppe Battaglia, Loris Rizzello

The multivalency game ruling the biology of immunity

10.26434/chemrxiv-2023-9l9dl

Posted

Jul 07, 2023

Toshiaki Taniike, Aya Fujiwara, Sunao Nakanowatari, Fernando Escobar, Keisuke Takahashi

Automatic Feature Engineering for Catalyst Design Using Small Data without Prior Knowledge of the Target Catalysis

10.26434/chemrxiv-2023-q05d5

Posted

Jul 07, 2023

Hongfei Zeng, Pufan Liu, Christopher Eckdahl, Juan Pérez-Sánchez, Woo Je Chang, Emily Weiss, Julia Kalow, Joel Yuen-Zhou, Nathaniel Stern

Control of photoswitching kinetics with strong light-matter coupling in a cavity

10.26434/chemrxiv-2023-m1pj0-v2

Posted

Jul 07, 2023

Bo Liu, Busra Demir, Caglanaz Akin Gultakti, Jonathan Marrs, Ersin Emre Oren, Joshua Hihath

Self-Aligning Nanojunctions for Integrated Single-Molecule Circuits

10.26434/chemrxiv-2023-tk0m2

Posted

Jul 07, 2023

Chinmayee Chowde Gowda, Raphael Tromer, Prafull Pandey, Dharita Chandravanshi, Amreesh Chandra, Kamanio Chattopadhyay, Douglas Galvao, Chandra Sekhar Tiwary

Magnetic behavior of two-dimensional Manganese Telluride

10.26434/chemrxiv-2023-l91c3

Posted

Jul 07, 2023

Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton, Seonah Kim

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks

10.26434/chemrxiv-2022-sq34x-v3

Posted

Jul 07, 2023

Ruibin Liu, Erik Vazquez-Montelongo, Shuhua Ma, Jana Shen

Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads

10.26434/chemrxiv-2023-lh0qp-v2

Posted

Jul 07, 2023

Alexis M. Fenton, Jr., Bertrand J. Neyhouse, Kevin M. Tenny, Yet-Ming Chiang, Fikile R. Brushett

An Automated and Lightweight Framework for Electrolyte Diagnostics using Quantitative Microelectrode Voltammetry

10.26434/chemrxiv-2022-w5b99-v2

Posted

Jul 07, 2023

Zaoming Wang, Idaira Pacheco-Fernández, James E. Carpenter, Takuma Aoyama, Guoji Huang, Ali Pournaghshband Isfahani, Behnam Ghalei, Easan Sivaniah, Kenji Urayama, Yamil. J. Colón, Shuhei Furukawa

Pore-networked membrane for trace-level molecular separations in environmental water

10.26434/chemrxiv-2023-zpgrm

Posted

Jul 07, 2023

Kun Dai, Mahesh Pol, Lenard Saile, Arti Sharma, Bin Liu, Ralf Thomann, Johanna Trefs, Danye Qiu, Sandra Moser, Stefan Wiesler, Bizan Balzer, Thorsten Hugel, Henning Jessen, charalampos Pappas

Systems chemistry of aminoacyl phosphates: Spontaneous and selective peptide oligomerisation in water driven by phase changes

10.26434/chemrxiv-2023-lg3cw

Posted

Jul 07, 2023

Matheus Morato Ferreira de Moraes, Yuri Alexandre Aoto

Multi-d-occupancy as an alternative definition for the double-d-shell effect

10.26434/chemrxiv-2023-1bnjh

Posted

Jul 07, 2023

Joshua Tropp, Caralyn P. Collins, Xinran Xie, Rachel E. Daso, Abijeet Singh Mehta, Shiv P. Patel, Manideep M. Reddy, Sophia E. Levin, Cheng Sun, Jonathan Rivnay

Conducting polymer nanoparticles with intrinsic aqueous dispersibility for conductive hydrogels

10.26434/chemrxiv-2023-q6bc0

Posted

Jul 07, 2023

Muhammad Usman Siddiqui, Muhammad Sibtain, Farrukh Ahmad, Yasuyuki Zushi, Deedar Nabi

Nontarget Screening of Disinfection Byproducts in Treated Municipal Wastewater using Passive Sampling, GC×GC- TOFMS, and Advanced Data Analysis Tools

10.26434/chemrxiv-2023-s0ws7

Posted

Jul 07, 2023

Shreya Verma, Abhishek Mitra, Yu Jin, Soumi Haldar, Christian Vorwerk, Matthew R. Hermes, Giulia Galli, Laura Gagliardi

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

10.26434/chemrxiv-2023-z0vxs

Posted

Jul 07, 2023

Chenxi Sui, Ziyang Jiang, Genesis Higueros, David Carlson, Po-Chun Hsu

Designing electrodes and electrolytes for batteries by leveraging deep learning

10.26434/chemrxiv-2023-jvfqq

Posted

Jul 07, 2023

On Rational Design of Stereodivergent Organocatalysis Controlled by Selective Hydration

Liuqun Gu

10.26434/chemrxiv-2023-6vbvn

Posted

Jul 07, 2023

Thomas P. Nicholls, Zhongfan Jia, Justin M. Chalker

Electrochemical synthesis of gold-N-heterocyclic carbene complexes

10.26434/chemrxiv-2023-4ln4x

Posted

Jul 07, 2023

Oriane DELAUNAY, Audrey Denicourt-Nowicki, Alain Roucoux

Unprecedented selective synthesis of imines by photo-oxidative coupling under N2O atmosphere

10.26434/chemrxiv-2023-d2d3k

Posted

Jul 07, 2023

Zulfikhar Ali, Sharma Yamijala, Bryan Wong

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

10.26434/chemrxiv-2023-9jgs9

Posted

Jul 07, 2023

Shikha Dhakar, Sanchayita Mukhopadhyay, Musthafa Ottakam Thotiyl, Sudhanshu Sharma

Methanol assisted water electrooxidation on noble metal free perovskite: RRDE insight into the catalyst’s behaviour

10.26434/chemrxiv-2023-wg3ws

Posted

Jul 07, 2023

Lucía Gallego, Joseph F. Woods, Rachele Butti, Piotr Szwedziak, Andreas Vargas Jentzsch, Michel Rickhaus

Shape-Assisted Self-Assembly of Hexa-Substituted Carpyridines into 1D Supramolecular Polymers

10.26434/chemrxiv-2023-fbpmf

Posted

Jul 07, 2023

Yogashree Bharath, Arvind Rajendran

Evaluation of a tetramine-appended MOF for post-combustion CO2 capture from natural gas combined cycle flue gas by steam-assisted temperature swing adsorption

10.26434/chemrxiv-2023-gs8tg

Posted

Jul 07, 2023

Jong-Min Suh, Wooyeol Ryu, Eunju Nam, Nam Kwon, Kyungmin Kim, Dongwook Kim, Jaeheung Cho, Kiyoung Park, Mi Hee Lim

Dual Modification of Amyloid- Peptides by a Mononuclear Cobalt Complex and O2

10.26434/chemrxiv-2023-xd8cx-v2

Posted

Jul 07, 2023

Samraj Mollick, Sujeet Rai, Louis Frentzel-Beyme, Vishal Kachwal, Lorenzo Donà, Bartolomeo Civalleri, Sebastian Henke, Jin-Chong Tan

Unlocking diabetic acetone vapor detection by a portable metal-organic framework-based optical sensor device

10.26434/chemrxiv-2023-tzg5l

Posted

Jul 10, 2023

Vishal Kachwal, Samraj Mollick, Jin-Chong Tan

Tailored Broad-Spectrum Emission in Hybrid Aggregation Induced Emission (AIE)-MOFs: Boosting White Light Efficiency in Electrospun Janus Microfibers

10.26434/chemrxiv-2023-d1tsj

Posted

Jul 10, 2023

Laureen Coic, Raffaele Vitale, Myriam Moreau, David Rousseau, José Henrique de Morais Goulart, Nicolas Dobigeon, Cyril Ruckebusch

Assessment of essential information in the Fourier domain to accelerate Raman hyperspectral microimaging

10.26434/chemrxiv-2023-0m36t-v3

Posted

Jul 10, 2023

Isabella Schapira, Maggie O'Neill, Lillian Russo-Savage, Terdha Narla, Kathryn Laprade, James Stafford, Yangguang Ou

Measuring Tryptophan Dynamics Using Fast Scan Cyclic Voltammetry at Carbon Fiber Microelectrodes with Improved Sensitivity and Selectivity

10.26434/chemrxiv-2022-tfdn8-v2

Posted

Jul 10, 2023

Jennifer Gilbert, Inna Ermilova, Marco Fornasier, Maximilian Skoda, Giovanna Fragneto, Jan Swenson, Tommy Nylander

On the interactions between RNA and titrateable lipid layers: Implications for RNA delivery with lipid nanoparticles

10.26434/chemrxiv-2023-27ndz-v2

Posted

Jul 10, 2023

Mijin Kim, Dana Goerzen, Prakrit Jena, Jia Zeng, Rachel Meidl, Daniel Heller

Human and environmental safety of carbon nanotubes across their life cycle

10.26434/chemrxiv-2023-psth7

Posted

Jul 10, 2023

Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, Axel Gross

Unraveling propylene oxide formation in alkali metal batteries

10.26434/chemrxiv-2023-6tsq4

Posted

Jul 10, 2023

Yosuke Tani, Kiyoshi Miyata, Erika Ou, Yuya Oshima, Mao Komura, Morihisa Terasaki, Shuji Kimura, Takumi Ehara, Koki Kubo, Ken Onda, Takuji Ogawa

Fast, Efficient, Narrowband Room-Temperature Phosphorescence from Metal-Free 1,2-Diketones: Rational Design and Mechanism

10.26434/chemrxiv-2023-h17m5

Posted

Jul 10, 2023

Orion Farr, Nil Gaudu, Gregoire Danger, Michael Russell, Daniel Ferry, Wolfgang Nitschke, Simon Duval

Methanol on the rocks: Green rust transformation promotes the oxidation of methane

10.26434/chemrxiv-2023-4z4n0

Posted

Jul 10, 2023

Emily Kirkeby, Zachary Schwartz, Myles Lovasz, Andrew Roberts

Deaminative ring contraction for the synthesis of polycyclic heteroaromatics: a concise total synthesis of toddaquinoline

10.26434/chemrxiv-2023-mbznv

Posted

Jul 10, 2023

Wyatt Powell, Ruiheng Jing, Maciej Walczak

Chemical Synthesis of Microtubule-Associated Protein Tau 2N4R

10.26434/chemrxiv-2023-js9bp

Posted

Jul 10, 2023

Shruti Soni, Bhushan Toley

Integrated bacterial cell lysis and DNA extraction using paper-based isotachophoresis – towards a versatile sample preparation module for point-of-care diagnostics

10.26434/chemrxiv-2023-x6psc

Posted

Jul 10, 2023

Simran Baweja, Bhavika Kalal, surajit Maity

Laser Spectroscopic Characterization of Supersonic Jet Cooled 2,7-Diazaindole (27DAI)

10.26434/chemrxiv-2023-3gcmq

Posted

Jul 10, 2023

Kristian Hollingsworth, Antonio Di Maio, Sarah-Jane Richards, Jean-Baptiste Vendeville, David E. Wheatley, Claire E. Council, Tessa Keenan, Helene Ledru, Harriet Chidwick, Huang Kun, Fabio Parmeggiani, Andrea Marchesi, Wengang Chai, Ryan McBerney, Tomasz P. Kaminski, Matthew R. Balmforth, Alexandra Tamasanu, Simon Charnock, Stuart L. Warriner, Michael E. Webb, Martin A. Fascione, Sabine Flitsch, M. Carmen Galan, Ten Feizi, Matthew I. Gibson, Yan Liu, W. Bruce Turnbull, Bruno Linclau

A ‘glyco-fluorine’ code revealing differential recognition by glycan binding partners

10.26434/chemrxiv-2023-4hn6k

Posted

Jul 10, 2023

Frank de Kleijne, Floor ter Braak, Dimitrios Piperoudis, Peter Moons, Sam Moons, Hidde Elferink, Paul White, Thomas Boltje

Detection and Characterization of Rapidly Equilibrating Glycosylation Reaction Intermediates Using Exchange NMR

10.26434/chemrxiv-2023-g1b52

Posted

Jul 11, 2023

Florian Trauner, Rahma Ghazali, Jan Rettig, Christina M. Thiele, Dorian Didier

Stereoselective Polar Radical Crossover for the Functionalization of Strained-Ring Systems

10.26434/chemrxiv-2023-gc2s8

Posted

Jul 11, 2023

S-Trideuteromethylation of Sulfenamides: Redox-Neutral Synthesis of Trideuteromethyl Sulfilimines

Guoling Huang, Xunbo Lu

10.26434/chemrxiv-2023-p1732

Posted

Jul 11, 2023

Theoretical study and wavefunction analysis of cyclo[18]carbon-benzene dimer

Fu Peng

10.26434/chemrxiv-2023-0pv8j

Posted

Jul 11, 2023

Muhammad Haris Qureshi, Ameeq Farooq, Muhammad Wasim, Kashif Mairaj Deen

Development of an Al-Zn-Bi alloy sacrificial anode for the protection of steel in artificial Seawater: An electrochemical analysis

10.26434/chemrxiv-2023-tmq4b

Posted

Jul 11, 2023

Ting Wan, Luca Capaldo, Jonas Djossou, Angela Staffa, Felix de Zwart, Bas de Bruin, Timothy Noel

Rapid and Scalable Photocatalytic C(sp2)–C(sp3) Suzuki−Miyaura Cross-Coupling of Aryl Bromides with Alkyl Boranes

10.26434/chemrxiv-2023-4g3xz

Posted

Jul 11, 2023

Lei Tang, Yuanjiu Xiao, Feng Wu, Jin-Lan Zhou, Tong-Tong Xu, Jian-Jun Feng

Silver-Catalyzed Dearomative [2π+2σ] Cycloadditions of Indoles with Bicyclobutanes: Expedient Access to Indoline Fused Bicy-clo[2.1.1]hexanes

10.26434/chemrxiv-2023-qkzmk

Posted

Jul 11, 2023

Martin Axelsson, Ziyang Xia, Sicong Wang, Ming Cheng, Haining Tian

The Role of Benzothiadiazole Unit in Organic Polymers on Photocatalytic Hydrogen Production

10.26434/chemrxiv-2023-z6vd7

Posted

Jul 11, 2023

Muhammad Usman Akbar, Arslan Akbar, Umair Ali Khan Saddozai, Malik Ihsan Ullah Khan, Muhammad Zaheer, Muhammad Badar

Multivariate Metal-Organic Frameworks based pH-responsive dual-drug delivery system for chemotherapy and chemodynamic therapy

10.26434/chemrxiv-2023-rwvcx

Posted

Jul 11, 2023

Yufeng Gong, Diwen Yang, Jiabao Liu, Holly Barrett, Jianxian Sun, Hui Peng

Disclosing Environmental Ligands of hL-FABP and PPARγ: Should We Re-evaluate the Chemical Safety of Hydrocarbon Surfactants?

10.26434/chemrxiv-2022-zjkjw-v2

Posted

Jul 11, 2023

Quynh Huong Duong, Eun-Jeong Kwahk, Jumi Kim, Hahyoun Park, Heyjin Cho, Hyunwoo Kim

Serum Amine Profiling through Fluorine-Labeled 19F NMR Analysis

10.26434/chemrxiv-2023-1vhsc

Posted

Jul 11, 2023

Paweł Pakulski, Michał Magott, Szymon Chorazy, Marcin Sarewicz, Monika Srebro-Hooper, Dominika Tabor, Łukasz Łapok, Dariusz Szczepanik, Selvan Demir, Dawid Pinkowicz

A simple triangular multi-redox pseudo-[6]oxocarbon capable of accepting up to six electrons

10.26434/chemrxiv-2023-06xkc-v2

Posted

Jul 11, 2023

Yoshihide Tokunou, Hiromasa Tongu, Akihiro Okamoto, Masanori Toyofuku, Nobuhiko Nomura

Flavin-Cytochrome Complexes Transfer Electrons among Shewanella oneidensis MR-1 Cells

10.26434/chemrxiv-2023-xf4mt

Posted

Jul 11, 2023

Francesco Ferdinando Summa, Josefine H. Andersen, Paolo Lazzeretti, Stephan P. A. Sauer, Guglielmo Monaco, Sonia Coriani, Riccardo Zanasi

Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

10.26434/chemrxiv-2023-gqwkz

Posted

Jul 11, 2023

Nurul Farhana Ahmad Aljafree, Mohamad Firdaus Ahmad, Umar Abd Aziz, Mostafa Yousefzadeh Borzehandani, Adila Mohamad Jaafar, Norhayu Asib, Ha Lac Nguyen, Mohamed Ibrahim Mohamed Tahir, Muhammad Alif Mohammad Latif, Kyle Cordova, Mohd Basyaruddin Abdul Rahman

Calcium L-Malate and D-Tartarate Frameworks as Adjuvants for the Sustainable Delivery of Fungicide

10.26434/chemrxiv-2023-szfgf

Posted

Jul 11, 2023

Erick Carreira, Sven Michael Papidocha, Hendrik Helmut Bulthaupt

Synthesis of Neocaesalpin A, AA, and Nominal Neocaesalpin K

10.26434/chemrxiv-2023-mcsk2

Posted

Jul 11, 2023

Erick Carreira, Hendrik Helmut Bulthaupt, Fabian Glatz, Sven Michael Papidocha, Chunyan Wu, Shawn Teh, Susanne Wolfrum, Lucia Balazova, Christian Wolfrum

Enantioselective Total Syntheses of Cassane Furanoditerpenoids and their Stimulation of Cellular Respiration in Brown Adipocytes

10.26434/chemrxiv-2023-gc0mg

Posted

Jul 11, 2023

Elise Boudry, Flavien Bourdreux, Jérôme Marrot, Xavier Moreau, Clément Ghiazza

Dearomatization of Pyridines: Photochemical Skeletal Enlargement for the Synthesis of 1,2-Diazepines

10.26434/chemrxiv-2023-jjf8h

Posted

Jul 11, 2023

Cheng-Yu Zheng, Jin-Xin Zhao, Chang-Hao Yuan, Xia Peng, Meiyu Geng, Jing Ai, Yao-Yue Fan, Jian-Min Yue

Unprecedented Sesterterpenoids Orientanoids A‒C: Discovery, Bioinspired Total Synthesis and Antitumor Immunity

10.26434/chemrxiv-2023-tmfpm

Posted

Jul 11, 2023

Gabriel Rocha, Jonathan Ramírez-Cárdenas, Samuel Walpole, Ridvan Nepravishta, Carmen Ortiz, Jesús Angulo, Juan C. Muñoz-García

Fast determination of weak protein-ligand affinities by STD NMR: The Reduced Dataset STD NMR approach (rd-STD NMR)

10.26434/chemrxiv-2023-n7j7d

Posted

Jul 11, 2023

Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

10.26434/chemrxiv-2022-7qw68-v2

Posted

Jul 11, 2023

Discovery of fungal onoceroid triterpenoids through domainless enzyme-targeted global genome mining

Jia Tang, Yudai Matsuda

10.26434/chemrxiv-2023-f0z8n

Posted

Jul 11, 2023

Moushakhi Ghosh, Paramita Saha, Sumit Roy, Pramod Pillai, Abhishek Dey, Shabana Khan

Cyclic(Alkyl)(Amino)Carbene Stabilized Gold Nanoparticles: Efficient Catalyst for Selective Electrochemical Reduction of CO2 to CO

10.26434/chemrxiv-2023-bfhnh

Posted

Jul 11, 2023

Felix Brandt, Christoph Jacob

Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

10.26434/chemrxiv-2023-bm8lv-v2

Posted

Jul 11, 2023

Ayan Dasgupta, Subrata Bhattacharjee, Zixuan Tong, Avishek Guin, Ryan McNamee, Kirsten Christensen, Akkattu Biju, Edward Anderson

Stereoselective Alder-ene Reactions of Bicyclo[1.1.0]butanes: Facile Synthesis of Cyclopropyl- and Aryl-substituted Cyclobutenes

10.26434/chemrxiv-2023-mrp3k

Posted

Jul 11, 2023

Preparing chaperone—client protein complexes for biophysical and structural studies

Iva Sučec, Paul Schanda

10.26434/chemrxiv-2023-rpn28

Posted

Jul 11, 2023

Leiting Zhang, Franziska Kühling, Agnes-Matilda Mattsson, Xu Hou, Gustav Ek, Thomas Dufils, Chao Zhang, William R. Brant, Kristina Edström, Erik J. Berg

Reversible Hydration Enabling High-Rate Aqueous Li-ion Batteries

10.26434/chemrxiv-2023-gbb9x

Posted

Jul 11, 2023

Mohamed M. Elnagar, Johannes Liessem, Changbin Im, Dariusz Mitoraj, Ludwig A. Kibler, Christof Neumann, Andrey Turchanin, Robert Leiter, Ute Kaiser, Timo Jacob, Igor Krivtsov, Radim Beranek

Water-soluble ionic carbon nitride as unconventional stabilizer for highly catalytically active ultrafine gold nanoparticles

10.26434/chemrxiv-2023-53bfx

Posted

Jul 11, 2023

Ridvan Nepravishta, Jonathan Ramírez-Cárdenas, Gabriel Rocha, Samuel Walpole, Thomas Hicks, Juan Carlos Muñoz-García, Jesus Angulo

Fast Quantitative Validation of 3D Models of Low-Affinity Protein-Ligand Complexes by STD NMR Spectroscopy

10.26434/chemrxiv-2022-b7s0x-v2

Posted

Jul 11, 2023

Alejandro Blanco-Gonzalez, Madushanka Manathunga, Xuchun Yang, Massimo Olivucci

Comparative Quantum-Classical Dynamics of Natural and Synthetic Molecular Rotors Show How Vibrational Synchronization Modulates the Photoisomerization Quantum Efficiency

10.26434/chemrxiv-2023-mncbr

Posted

Jul 11, 2023

Yuxing Peng, Alexander J. Pak, Aleksander E. P. Durumeric, Patrick G. Sahrmann, Sriramvignesh Mani, Jaehyeok Jin, Timothy D. Loose, Jeriann R. Beiter, Gregory A. Voth

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

10.26434/chemrxiv-2023-w0h1p

Posted

Jul 11, 2023

Margot Paco-Chipana, Karel Mena-Ulecia, Yoan Hidalgo Rosa, Maria Isabel Herrera, Luis Daniel Goyzueta-Mamani, Berly Cárdenas-Pillco, Miguel Angel Chavez-Fumagalli, Haruna L. Barazorda-Ccahuana

Computational study on the action of saturated, monounsaturated and polyunsaturated fatty acids against Echinococcus granulosus EgFABP1

10.26434/chemrxiv-2023-z157s

Posted

Jul 12, 2023

Andreas zur Bonsen, Christopher Sumby, Jonathan George

Bioinspired Total Synthesis of Hyperireflexolides A and B

10.26434/chemrxiv-2023-rtm7d

Posted

Jul 12, 2023

Wei Liu, Yahao Huang, Miao Wang, Qiang Wu, Peng Hu

Deconstructive diversification through C-C single bond cleavage

10.26434/chemrxiv-2023-9sq84

Posted

Jul 12, 2023

Moumita Maiti, Anand Narayanan Krishnamoorthy, Youssef Mabrouk, Nataliia Mozhzhukhina, Aleksandar Matic, Diddo Diddens, Andreas Heuer

Mechanistic understanding of the correlation between structure and dynamics of liquid carbonate electrolytes: Impact of polarization

10.26434/chemrxiv-2023-c7n6m

Posted

Jul 12, 2023

The affinity of amphiphilic molecules to air/water surface

Chi Phan

10.26434/chemrxiv-2023-4m365

Posted

Jul 12, 2023

Megan Stanley, Marwin Segler

Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules

10.26434/chemrxiv-2023-xw0pq-v2

Posted

Jul 12, 2023

Longhui Yu, Hugh Nakamura

Short, Scalable Access to Pyrrovobasine

10.26434/chemrxiv-2023-x78jt

Posted

Jul 12, 2023

Emma Tackman, Devon Higgins, Murray Johnston, Miriam Freedman

Morphology of Organic/Inorganic Aerosol with Varying Seed Particle Water Content

10.26434/chemrxiv-2023-91mfg

Posted

Jul 12, 2023

Berke Erbas, Ana Conde-Rubio, Xia Liu, Joffrey Pernollet, Zenyu Wang, Arnaud Bertsch, Marcos Penedo, Georg Fantner, Mitali Banerjee, Andras Kis, Giovanni Boero, Juergen Brugger

Combining thermal scanning probe lithography and dry etching for grayscale nanopattern amplification

10.26434/chemrxiv-2023-x0r76

Posted

Jul 12, 2023

Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, G. Andrés Cisneros

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

10.26434/chemrxiv-2023-cjjs6

Posted

Jul 12, 2023

Krista Hirsch, Nathaniel Sturniolo, Caleb Meredith, Malak Rayes, Lauren Zarzar

Tuning structural coloration through evanescent wave absorption at microscale concave interfaces

10.26434/chemrxiv-2023-xvd0q-v2

Posted

Jul 12, 2023

Tayler D. Hill, Sunil Basnet, Hannah H. Lepird, Blaze Rightnowar, Sean D. Moran

Anisotropic Dynamics of an Interfacial Enzyme Active Site Observed Using Tethered Substrate Analogs and Ultrafast 2D IR Spectroscopy

10.26434/chemrxiv-2022-1r1b8-v3

Posted

Jul 12, 2023

Indranil Saha, Andreas Erlebach, Petr Nachtigall, Christopher J. Heard, Lukáš Grajciar

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.

10.26434/chemrxiv-2022-d1sj9-v3

Posted

Jul 12, 2023

Poonam Kumari, Zahra Golsanamlou, Alexander Smogunov, Luca Sementa, Alessandro Fortunelli

Electrostatic tuning of transmission in NbS2/WSe2 2D Lateral Hetero-Structures: A computational study

10.26434/chemrxiv-2023-kx7wh-v3

Posted

Jul 12, 2023

James N. McPherson, Freja Troj Larsen, Maja Juncher Lind, Christopher J. Miller, T. David Waite, Christine J. McKenzie, Frants R. Lauritsen

Curbing chlorine disinfection byproduct formation with a biomimetic iron oxidation catalyst

10.26434/chemrxiv-2023-5q5zf-v2

Posted

Jul 12, 2023

Florian Wagner, Peter Sagmeister, Clemens E. Jusner, Thomas G. Tampone, Vidhyadhar Manee, Frederic G. Buono, Jason D. Williams, C. Oliver Kappe

A Droplet Flow Platform with Multiple Process Analytics Facilitates Flexible Reaction Optimization

10.26434/chemrxiv-2023-gb117

Posted

Jul 12, 2023

Hans-Achim Wagenknecht, Lisa Rieger, Bastian Pfeuffer

Metabolic Labelling of DNA in Cells by Means of the “Photoclick” Reaction Triggered by Visible Light

10.26434/chemrxiv-2023-vn6ln

Posted

Jul 12, 2023

Anna Neuer, Inge Herrmann, Alexander Gogos

Biochemical transformations of inorganic nanomedicines in buffers, cell cultures and organisms

10.26434/chemrxiv-2023-z8wjk

Posted

Jul 12, 2023

Sathya Perera, Lichang Wang

DFT Studies of Solvent Effect on the Strongly Coupled Vibrations of 4-Azidoacetanilide

10.26434/chemrxiv-2023-g1vvx

Posted

Jul 12, 2023

Gurupada Hazra, Ahmad Masarwa

Practical Synthesis and Functionalization of Thiophosphonium Salts: A Divergent Approach to Access Thioether, Thioester, and Dithioe-ster Derivatives

10.26434/chemrxiv-2023-7zn5s

Posted

Jul 13, 2023

Pankaj Khairnar, Sarah Aleshire, Ravikumar Ongolu, limei jin, Michael Laidlaw, Ryan Nelson, Kai Donsbach, Frank Gupton, Charles Shanahan

Protecting Group-Free Synthesis of the Antimalaria Drug MMV693183

10.26434/chemrxiv-2023-xd7tz

Posted

Jul 13, 2023

Joaquin Espinosa-Garcia, Cipriano Rangel

The CN + C2H6 reaction. Dynamics study based on an analytical full-dimensional potential energy surface.

10.26434/chemrxiv-2023-pr8jn

Posted

Jul 13, 2023

Dominik Schauenburg, Fabian Zech, Astrid Johanna Heck, Pascal von Maltitz, Mirja Harms, Siska Führer, Nico Alleva, Jan Münch, Seah Ling Kuan, Frank Kirchhoff, Tanja Weil

Peptide Bispecifics Inhibiting HIV-1 Infection by an Orthogonal Chemical and Supramolecular Strategy

10.26434/chemrxiv-2023-7c5g6

Posted

Jul 13, 2023

Ramon Vilar, Timothy Kench, Arielle Rahardjo, Adinarayana Bellamkonda, Thomas E. Maher, Marko Storch

A semi-automated, high-throughput approach for the synthesis and identification of highly photo-cytotoxic iridium complexes

10.26434/chemrxiv-2023-rt8kr

Posted

Jul 13, 2023

Sean Fayfar, Rajni Chahal, Haley Williams, D. Nathanael Gardner, Guiqiu Zheng, David Sprouster, Joerg Neuefeind, Dan Olds, Andrea Hwang, Joanna Mcfarlane, Ryan C. Gallagher, Mark Asta, Stephen Lam, Raluca O. Scarlat, Boris Khaykovich

Revealing the complex structure of molten FLiBe (2LiF−BeF2) by experimental x-ray scattering, neutron scattering, and deep neural network-based molecular dynamics

10.26434/chemrxiv-2023-0mq0h

Posted

Jul 13, 2023

Ryo Fukasawa, Toru Asahi, Takuya Taniguchi

Effectiveness and limitation of the performance prediction of perovskite solar cells by process informatics

10.26434/chemrxiv-2023-0xqkw

Posted

Jul 13, 2023

Mads C. Heintz, Jekabs Grins, Aleksander Jaworski, Gunnar Svensson, Thomas Thersleff, William R. Brant, Rebecka Lindblad, Andrew J. Naylor, Kristina Edström, Guiomar Hernández

Photovoltaic Wafering Silicon Kerf Loss as Raw Material: Example of Negative Electrode for Lithium-Ion Battery

10.26434/chemrxiv-2023-fphj8-v2

Posted

Jul 13, 2023

Dongyang Chen, Le Zhang, Tomas Matulaitis, David Cordes, Alexandra Slawin, Xiao-Hong Zhang, Ifor Samuel, Eli Zysman-Colman

Tuning the Emission and Exciton Utilization Mechanisms of Pyrazine-Based Multi-Carbazole Emitters and their use in Organic Light-Emitting Diodes

10.26434/chemrxiv-2023-kq61s

Posted

Jul 13, 2023

Foroogh Khezeli, Craig Plaisance

Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Long Chain Aldehydes

10.26434/chemrxiv-2023-db02b

Posted

Jul 13, 2023

Stephanie Sandoval, John Lewis, Bairav Vishnugopi, Douglas Nelson, Matthew Schneider, Francisco Cortes, Christopher Matthews, John Watt, Mengkun Tian, Pavel Shevchenko, Partha Mukherjee, Matthew McDowell

Structural and Electrochemical Evolution of Alloy Interfacial Layers in Anode-Free Solid-State Batteries

10.26434/chemrxiv-2023-b9x1p-v4

Posted

Jul 13, 2023

Corinna Schindler, Heather Kulik, Emily Wearing, Yu-Cheng Yeh, Gianmarco Terrones, Seren Parikh, Ilia Kevlishvili

Visible-Light-Mediated aza Paternò-Büchi Reaction of Acyclic Oximes and Alkenes for the Synthesis of Monocyclic Azetidines

10.26434/chemrxiv-2023-x76xj

Posted

Jul 13, 2023

Yuji Naruse, Takuya Kosugi

On the mechanism of the peroxide epoxidation of olefins: A bond interaction perspective

10.26434/chemrxiv-2023-bf887

Posted

Jul 13, 2023

Nagendra Sharma, Raghunath Bag

Pd-Catalyzed picolinamide directed late-stage chalcogenation of tryp-tophan containing peptides

10.26434/chemrxiv-2023-25b7m

Posted

Jul 13, 2023

Susmita Sarkar, Anku Guha, Rayantan Sadhukhan, Tharangattu N Narayanan, Jagannath Mondal

Osmolytes as Cryoprotectants Under Salt Stress

10.26434/chemrxiv-2023-jj08f

Posted

Jul 13, 2023

Ruben Marcel de Boer, Dan Ethan Herlev Hvid, Elisa Davail, Dovydas Vaitkus, Jens Øllgaard Duus, Ditte Hededam Welner, David Teze

Promiscuous yet specific: a methionine-aromatics interaction drives the reaction scope of the family 1 glycosyltransferase GmUGT88E3 from soybean.

10.26434/chemrxiv-2023-1sq4z

Posted

Jul 13, 2023

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

10.26434/chemrxiv-2023-zh03k

Posted

Jul 13, 2023

Gozde Oney, Jacob Olchowka, Arnaud Demortière, François Weill, Laurence Croguennec

Molten Salt Synthesis of Multi-Faceted Pure-Phase Spinel LiNi0.5Mn1.5O4 Platelets

10.26434/chemrxiv-2023-1hhg9-v2

Posted

Jul 13, 2023

Saranya Pullanchery, Nathan Dupertuis, Tereza Schönfeldová, Sylvie Roke

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

10.26434/chemrxiv-2023-137mn

Posted

Jul 14, 2023

Job Boekhoven, Xiaoyao Chen, Héctor Soria-Carrera, Oleksii Zozulia

Suppressing catalyst poisoning in the carbodiimide-fueled reaction cycle

10.26434/chemrxiv-2023-v8v53

Posted

Jul 14, 2023

Yeqiang Han, Yuan Xie, Jianyu Zhang, Shiyu Tan, Haoke Zhang, Ben Zhong Tang, Jonathan L. Sessler, Feihe Huang

Fjord-Type AIEgens Based on Inherent Through-Space Conjugation

10.26434/chemrxiv-2023-l1t9c

Posted

Jul 14, 2023

Ander Reizabal, Brenna Devlin, Naomi Paxton, Paula Saiz, Ievgenii Liashenko, Simon Luposchainsky, Maria Woodruff, Senentxu Lanceros-Mendez, Paul Dalton

Melt electrowriting of nylon-12 microfibers with an open-source 3D printer

10.26434/chemrxiv-2023-0vq59

Posted

Jul 14, 2023

Guilherme Almeida, Lara Poll, Wiel Evers, Emma Szoboszlai, Sander Vonk, Freddy Rabouw, Arjan Houtepen

Size-Dependent Optical Properties of InP Colloidal Quantum Dots

10.26434/chemrxiv-2023-xbbzv-v2

Posted

Jul 14, 2023

Ariel F. Perez Mellor, Johanna Brazard, Sara Kozub, Thomas Bürgi, Roza Szweda, Takuji B. M. Adachi

Unveiling the Configurational Landscape of Carbamate: Paving the Way for Designing Functional Sequence-Defined Polymers

10.26434/chemrxiv-2023-zj5q4-v2

Posted

Jul 14, 2023

Helen Larson, Brandi Cossairt

Indium – Polycarboxylic Acid Ligand Interactions Modify InP Quantum Dot Nucleation and Growth

10.26434/chemrxiv-2023-cz9k2-v2

Posted

Jul 14, 2023

Nicholaus Prasetya, Christof Wöll

Removal of diclofenac by adsorption process studied in free-base porphyrins Zr-metal organic frameworks (Zr-MOFs)

10.26434/chemrxiv-2023-7ljfz

Posted

Jul 14, 2023

Mark A. Hix, Alice R. Walker

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

10.26434/chemrxiv-2023-4cbwb-v2

Posted

Jul 14, 2023

Rasmus Norrild, Thomas Mason, Lars Boyens-Thiele, Soumik Ray, Joachim Mortensen, Anatol Fritsch, Juan Iglesias-Artola, Louise Klausen, Emil Stender, Henrik Jensen, Alexander Buell

Taylor-dispersion induced phase separation for the efficient characterisation of protein condensate formation

10.26434/chemrxiv-2023-1ztrt

Posted

Jul 14, 2023

Chunna Guo, Meng Li, Chunying Rong, Shubin Liu

Finite difference representation of information-theoretic approach in density functional theory

10.26434/chemrxiv-2023-6gdwh

Posted

Jul 14, 2023

Anastasiia Mikheenkova, Soham Mukherjee, Moritz Hirsbrunner, Pontus Törnblom, Cheuk-Wai Tai, Carlo U. Segre, Yujia Ding, Wenliang Zhang, Tegun Citra Asmara, Yuan Wei, Thorsten Schmitt, Håkan Rensmo, Laurent Duda, Maria Hahlin

The Role of Oxygen in Automotive Grade Lithium-Ion Battery Cathodes: An Atomistic Survey of Ageing

10.26434/chemrxiv-2023-bxnnl

Posted

Jul 17, 2023

Benjamin W. Schick, Xu Hou, Viktor Vanoppen, Matthias Uhl, Matthias Kruck, Erik J. Berg, Timo Jacob

Revealing the Structural Evolution of Electrode/Electrolyte Interphase Formation during Magnesium Plating and Stripping with operando EQCM-D

10.26434/chemrxiv-2023-4z3jc

Posted

Jul 17, 2023

Harry Aitken, Yoshito Kishi

Stereochemical Elucidation of Neohomohalichondrin B (aka Halistatin 3)

10.26434/chemrxiv-2023-63w8z

Posted

Jul 17, 2023

Harry Aitken, Rachelle Quach, Yoshito Kishi

Total Synthesis of Neohomohalichondrin B

10.26434/chemrxiv-2023-zzj3f

Posted

Jul 17, 2023

Harry Aitken, Seyedmorteza Hosseyni, Rachelle Quach, Yoshito Kishi

Development of a Copper-Catalyzed Thiopyridyl Ester Synthesis and Application to the Total Synthesis of Halichondrin B 1020

10.26434/chemrxiv-2023-9z6k3

Posted

Jul 17, 2023

Yvette Kayirangwa, Md Mohibullah, Christopher Easley

Droplet-based µChopper device with a 3D-printed pneumatic valving layer and a simple photometer for absorbance based fructosamine quantification in human serum

10.26434/chemrxiv-2023-mnnqb

Posted

Jul 17, 2023

Yujie Guo, Vivien Walter, Steven Vanuytsel, Christopher Parperis, Jason Sengel, Eve Weatherill, Mark Wallace

Real-time single-molecule monitoring and control of nanoparticle formation

10.26434/chemrxiv-2023-20hd2-v3

Posted

Jul 17, 2023

Julian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Djork-Arne Clevert, Gianni de Fabritiis

Equivariant Graph Neural Networks for Toxicity Prediction

10.26434/chemrxiv-2023-9kb55-v2

Posted

Jul 17, 2023

Sukriti Manna, Henry Chan, Avishek Ghosh, Tamoghna Chakraborti, Subramanian Sankaranarayanan

Understanding and Control of Zener Pinning via Phase Field and Ensemble Learning

10.26434/chemrxiv-2023-npjhq-v2

Posted

Jul 17, 2023

Chuhong Wang, Muratahan Aykol, Tim Mueller

Nature of the amorphous-amorphous interfaces in solid-state batteries revealed using machine-learned interatomic potentials

10.26434/chemrxiv-2023-frr79-v2

Posted

Jul 17, 2023

Nathanael J. King, Alex Brown

Computational Investigations Complement Experiment for a System of Non-Covalently Bound Asphaltene Model Compounds

10.26434/chemrxiv-2023-9dmck-v3

Posted

Jul 17, 2023

Timothy M. C. Leshuk, Zachary W. Young, Brad Wilson, Zi Qi Chen, Danielle Smith, Greg Lazaris, Mary Gopanchuk, Sean McLay, Corin Seelemann, Theo Paradis, Asfaw Bekele, Rodney Guest, Hafez Massara, Todd White, Warren Zubot, Daniel J. Letinski, Aaron D. Redman, D. Grant Allen, Frank Gu

A light touch: solar photocatalysis detoxifies oil sands process-affected waters prior to significant treatment of naphthenic acids or acid extractable organics

10.26434/chemrxiv-2023-s6qg4

Posted

Jul 17, 2023

Arnau Bertran, Marta De Zotti, Christiane Timmel, Marilena Di Valentin, Alice Bowen

Determining and controlling conformational information from orientationally selective Light-Induced Triplet–Triplet Electron Resonance spectroscopy for a set of bis-porphyrin rulers

10.26434/chemrxiv-2023-1823h

Posted

Jul 17, 2023

Melanie Cheung See Kit, Ian Webb

Surveying the Conformational Landscape of α-Synuclein Using Native Crosslinking, Ion Mobility-Mass Spectrometry and Ensemble Modeling

10.26434/chemrxiv-2023-bb6p4

Posted

Jul 17, 2023

Junpeng Zhuang, Kyle Plunkett, Lichang Wang

Effect of Sterically Protective Groups on the Aromaticity of Fully Unsaturated Oligoquinanes

10.26434/chemrxiv-2023-155w8

Posted

Jul 17, 2023

Tong Wang, Hongchen Ji, Daniel Everton, An Le, Svetlana Krylova, René Fournier, Sergey Krylov

What Does the Accuracy of the Equilibrium Dissociation Constant of Affinity Complexes Depend on Fundamentally?

10.26434/chemrxiv-2023-wkjt4

Posted

Jul 17, 2023

Soshi Wakako, Yumiko Hori, Tomokazu Kinoshita, Takao Saiki, Xinyi Qi, Koki Hasegawa, Yoshitane Imai, Tadashi Mori, Keiichi Nakagawa, Gaku Fukuhara

Pressure-Responsive Polymer Chemosensors for Hydrostatic Pressure-Signal Detection: Poly-L-Lysine-Pyrene Conjugates

10.26434/chemrxiv-2023-ft59l

Posted

Jul 17, 2023

Abhinav S. Raman, Colin Lehman-Chong, Aleksandra Vojvodic

Chemisorption model for atoms and molecules on doped semiconducting oxides

10.26434/chemrxiv-2023-nrhjf

Posted

Jul 17, 2023

Ruiping Li, Mohammad Zafar, David Danovich, Vasudevan Subramaniyan, Francoise Tibika, Yuri Tulchinsky

Sulfonium Cation in the Service of π-Acid Catalysis

10.26434/chemrxiv-2023-gh0w9

Posted

Jul 17, 2023

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

10.26434/chemrxiv-2023-54gv8-v3

Posted

Jul 17, 2023

Islam Matar, Sami Al-Hussain, Zeinab Muhammad, Magdi Zaki, Sobhi Gomha, Ahmed El-khouly

Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery

10.26434/chemrxiv-2023-mdk6g

Posted

Jul 17, 2023

Alexey Sanin, Helge Sören Stein

Exploring reproducible non-aqueous scanning droplet cell electrochemistry in model battery chemistries

10.26434/chemrxiv-2023-t39wm

Posted

Jul 17, 2023

Anirban Chandra, Harrison Lee, Shekhar Garde, Pawel Keblinski

Multi-stage heterogeneous bubble nucleation under negative pressures

10.26434/chemrxiv-2023-vlb3f

Posted

Jul 17, 2023

Amir Mirzanejad, Sergey Varganov

Derivation of Morse Potential Function

10.26434/chemrxiv-2023-7mzkw

Posted

Jul 17, 2023

Charles Winslow, Paul Rathke, Jonathan Rittle

Multielectron Bond Cleavage Processes Enabled by Redox-Responsive Phosphinimide Ligands

10.26434/chemrxiv-2023-0jsh8

Posted

Jul 17, 2023

Daniel Wilson, Majed Fataftah, Zachary Mathe, Brandon Mercado, Serena DeBeer, Patrick Holland

Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster

10.26434/chemrxiv-2023-cfb11

Posted

Jul 17, 2023

Nathanael Kazmierczak, Kaitlin Luedecke, Elisabeth Gallmeier, Ryan Hadt

T1 Anisotropy Elucidates Spin Relaxation Mechanisms in an S = 1 Cr(IV) Optically Addressable Molecular Qubit

10.26434/chemrxiv-2023-87kzx

Posted

Jul 17, 2023

Yota Uwabe, Kei Muto, Junichiro Yamaguchi

Concise synthesis of (±)-fortuneicyclidins and (±)-cephalotine B enabled by Pd-catalyzed dearomative spirocyclization

10.26434/chemrxiv-2023-jx26c-v2

Posted

Jul 17, 2023

Kristaps Saršūns, Artis Kons, Toms Rekis, Agris Bērziņš

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

10.26434/chemrxiv-2023-5mk91-v2

Posted

Jul 17, 2023

Rachelle Quach, Harry Aitken, Yoshito Kishi

Stereochemistry and Total Synthesis of Neonorhalichondrin B

10.26434/chemrxiv-2023-t157c

Posted

Jul 18, 2023

Amelia Carolina Sparavigna

Tsallis q-Gaussian function as fitting lineshape for Graphite Raman bands

10.26434/chemrxiv-2023-bwnmw

Posted

Jul 18, 2023

Cheng-Wei Lee, Naseem Ud Din, Keisuke Yazawa, Geoff L Brennecka, Andriy Zakutayev, Prashun Gorai

Emerging Materials and Design Principles for Wurtzite-type Ferroelectrics

10.26434/chemrxiv-2023-hf60w

Posted

Jul 18, 2023

Bruno C. Sil, John Frost, Zaid Muwaffak, Queenie Wong, Matthew R. Penny, Stephen Hilton

The development of the MiniXtruder: a low-cost laboratory scale filament extruder with reduced internal dead volume for 3D Printing

10.26434/chemrxiv-2023-0s2tq

Posted

Jul 18, 2023

Transforming carbon-intensive coal-fired power plants into negative emission technologies via biomass-fired calcium looping retrofit

Dawid Piotr Hanak

10.26434/chemrxiv-2023-01m2k

Posted

Jul 18, 2023

Daniel Yos, Steven D. Chambreau, Debasis Sengupta, David A. Newsome, Ghanshyam L. Vaghjiani

Quantitative Structure-Property Relationships (QSPR) to Predict Surface Tension and Electrical Conductivity of Ionic Liquid Propellants

10.26434/chemrxiv-2023-31gbl

Posted

Jul 18, 2023

Jorge Martinez, Joseph Schneider, Sophie Anferov, John Anderson

Electrochemical Reduction of N2O with a Molecular Copper Catalyst

10.26434/chemrxiv-2023-szh2c

Posted

Jul 18, 2023

Ribooga Chang, Ocean Cheung, Ashok Menon, Erik Svensson Grape, Peter Broqvist, Andrew Ken Inge

Deciphering the existence of hexagonal sodium zirconate CO2 sorbent

10.26434/chemrxiv-2023-4c69m

Posted

Jul 18, 2023

Nayanthara Karippara Jayadev, Wojciech Skomorowski, Anna. I. Krylov

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

10.26434/chemrxiv-2023-4l9cz

Posted

Jul 18, 2023

Lu Pan, Fabian Schneider, Moritz Ottenbruch, Rainer Wiechert, Tatjana List, Philipp Schoch, Bastian Mertes, Tanja Gaich

The chemical metamorphosis of taxane diterpenes by synthetic design

10.26434/chemrxiv-2023-m9tzh

Posted

Jul 18, 2023

Chemical Compatibilization, Macro-, and Microphase Separation of Hetero-Associative Polymers

Scott Danielsen

10.26434/chemrxiv-2023-ptp09-v2

Posted

Jul 18, 2023

Md Asif Adib, Fahmida Sharmin, Mohammed Basith

Tuning morphology, stability and optical properties of CsSnBr₃ nanocrystals through bismuth doping for visible-light-driven applications

10.26434/chemrxiv-2023-dk9sn-v2

Posted

Jul 18, 2023

Wenxiang Ying, Pengfei Huo

Resonance Theory and Quantum Dynamics Simulations of Vibrational Polariton Chemistry

10.26434/chemrxiv-2023-nr7rw-v2

Posted

Jul 18, 2023

Michael Gilbert, Michael Trenerry, Victoria Longley, Anthony Castro, John Berry, Daniel Weix

Ligand-Metal Cooperation Enables Net C–C Activation Cross-Coupling Reactivity of Cyclopropyl Ketones

10.26434/chemrxiv-2021-hjdbr-v3

Posted

Jul 18, 2023

Naveen Kumar Vasudevan, Dongyang Li, Li Xi

Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

10.26434/chemrxiv-2023-h0bmt

Posted

Jul 18, 2023

Akshay Silswal, Anup Pramanik, Apurba Lal Koner

Deciphering the Mitochondrial Viscosity and Interplay Between Mitochondria and Plasma Membrane Using Far Red-emitting Molecular Rotor

10.26434/chemrxiv-2023-gzs6g

Posted

Jul 18, 2023

Mateusz Plesniak, Emilia K. Taylor, Frederik Eisele, Christopher M. B. K. Kourra, Iacovos Michaelides, Alice Oram, Johan Wernevik, Zulma Santisteban-Valencia, Hannah Rowbottom, Nadia Mann, Linda Fredlund, Valentyna Pivnytska, Anna Noven, Mohammad Pirmoradian, Thomas Lundback, R. Ian Storer, Mariell Pettersson, Gian Marco De Donatis, Marie Rehnstrom

Rapid PROTAC discovery platform: nanomole scale array synthesis and direct screening of reaction mixtures to facilitate the expedited discovery and follow-up of PROTAC hits.

10.26434/chemrxiv-2023-dz9l7

Posted

Jul 18, 2023

Maciej Jan Szary, Piotr Radomski

Unveiling the chemical underpinnings behind the enhanced adsorption interaction of NO2 on MoS2, MoSe2, and MoTe2 transition metal dichalcogenides

10.26434/chemrxiv-2023-x8pjt

Posted

Jul 18, 2023

Himal K. Ganguly, Michael B. Elbaum, Neal J. Zondlo

Proline-Aromatic Sequences Stabilize Turns via C–H/π interactions in both cis-Proline and trans-Proline

10.26434/chemrxiv-2023-7nb44

Posted

Jul 18, 2023

Takuya Taniguchi, Mayuko Hosokawa, Toru Asahi

Graph comparison of molecular crystals in band gap prediction using neural networks

10.26434/chemrxiv-2022-q426t-v2

Posted

Jul 18, 2023

Thomas Testoff, Lichang Wang

Influence of Aggregate Shape and Exciton Location on Polarization Energy of Benzene and Anthracene Aggregates

10.26434/chemrxiv-2023-89dr5

Posted

Jul 18, 2023

HYUNTAE KIM, Balázs Fábián, Gerhard Hummer

Neighbor List Artifacts in Molecular Dynamics Simulations

10.26434/chemrxiv-2023-zbj6j

Posted

Jul 18, 2023

Hypothetical pathways on glycoRNA biochemistry

Santiago Alonso-Gil

10.26434/chemrxiv-2023-prxbh

Posted

Jul 18, 2023

Juliana Robey, Sanjay Maity, Sarah Aleshire, Angshuman Ghosh, Ajay Yadaw, Subho Roy, Sarah Mear, Timothy Jamison, Gopal Sirasani, Chris Senanayake, Rodger Stringham, B. Frank Gupton, Kai Donsbach, Ryan Nelson, Charles Shanahan

Application of Chiral Transfer Reagents to Improve Stereoselectivity and Yields in the Synthesis of the Anti-Tuberculosis Drug Bedaquiline

10.26434/chemrxiv-2023-z8thj

Posted

Jul 18, 2023

Sai Varanasi, Carlos Fernandez, Marta Hatzell

Energy Management and Economic Considerations of Intermittent Photovoltaic-Driven Electrochemical Ammonia Production

10.26434/chemrxiv-2023-sdcdc

Posted

Jul 18, 2023

Samantha Tetef, Ajith Pattammattel, Yong Chu, Maria Chan, Gerald Seidler

Manifold Projection Image Segmentation for Nano-XANES Imaging

10.26434/chemrxiv-2023-w4821

Posted

Jul 18, 2023

Alon Agua, Michael Pirrung

Cine Substitution of N-Sulfonylindoles

10.26434/chemrxiv-2023-rxmz4

Posted

Jul 18, 2023

Scott Borchers, Michael Pirrung

The Fallacy of Hyaluronic Acid Binding a Thousand Times Its Weight In Water

10.26434/chemrxiv-2023-r728q

Posted

Jul 18, 2023

Jose Antonio Diaz-Olivares, Martin Julius Gote, Wouter Saeys, Ines Adriaens, Ben Aernouts

Near-infrared spatially-resolved spectroscopy for milk quality analysis

10.26434/chemrxiv-2023-kswct

Posted

Jul 18, 2023

Junkil Park, Aseem Partap Singh Gill, Seyed Mohamad Moosavi, JIHAN KIM

Inverse Design of Porous Materials: A Diffusion Model Approach

10.26434/chemrxiv-2023-bkt80

Posted

Jul 18, 2023

Naoki Negishi, Daisuke Yokogawa

Description of solvatochromism of peak broadening in absorption spectra in solution using the reference interaction site model self-consistent fields spatial electron density distribution

10.26434/chemrxiv-2023-xdwlb

Posted

Jul 18, 2023

Patrick Wang, Mohamed Fares, Xin Wu, William Lewis, Stephen Loeb, Lauren Macreadie, Philip Alan Gale

Transmembrane transport by platinum-based metal-organic anionophores

10.26434/chemrxiv-2023-bhzjb

Posted

Jul 18, 2023

Yves Haufe, Veeresh Kuruva, Ziyana Samanani, Guy Kamnesky, Gonxhe Lokaj, Pranavkumar Shadarmarshan, Rezvan Shahoei, Dana Katz, Jared Sampson, Michael Pusch, Ashraf Brik, Annette Nicke, Abba Leffler

Basic residues at position 11 of α-conotoxin LvIA influence subtype selectivity between α3β2 and α3β4 nicotinic receptors via an electrostatic mechanism

10.26434/chemrxiv-2023-00p0k-v2

Posted

Jul 19, 2023

Beata Łukasik, Jakub Ossowski, Sebastian Frankowski, Łukasz Albrecht

Asymmetric [4+2]-cycloaddition of Anthracene Derivatives via Hydrazone Activation

10.26434/chemrxiv-2023-fgz7f-v2

Posted

Jul 19, 2023

Marcel Eleveld, Juntian Wu, Kai Liu, Jim Ottelé, Omer Markovitch, Armin Kiani, Sijbren Otto

Departure from Randomness: Evolution of Self-Replicators that can Self-Sort through Steric Zipper Formation

10.26434/chemrxiv-2023-rml0m

Posted

Jul 19, 2023

Mahmoud K. Aljoumhawy, Jui-Chi Chang, Khaleel I. Assaf, Detlef Gabel

Functionalization of Dodecaborates by Mild and Efficient Pd-Catalyzed Formation of B-C Bonds with Boronic Acids

10.26434/chemrxiv-2023-pctrl

Posted

Jul 19, 2023

Tanoy Dutta, Aditya Nigam, Shilpi Minocha, Apurba Lal Koner

A wash-free ER marker to monitor micropolarity during ER stress and visualize ER- Golgi transport

10.26434/chemrxiv-2023-q02rx

Posted

Jul 19, 2023

Ye Buehler, Jean-Louis Reymond

Expanding Bioactive Fragment Space with the Generated Database GDB-13s

10.26434/chemrxiv-2023-n48g3

Posted

Jul 19, 2023

Paul R. Adamski, Marcel J. Eleveld, Jasper Bos, Kirill Mikhailov, Armin Kiani, Jim Ottelé, Sijbren Otto

Catalysis as a Robust Feature and Catalytic Promiscuity as a Recurrent Trait in Peptide Based Self-Replicators

10.26434/chemrxiv-2023-k45px

Posted

Jul 19, 2023

Petros Neoptolemou, Thomas Vetter, Aurora Cruz-Cabeza, Ashwin Kumar Rajagopalan

Combined Imaging and Chromatic Confocal Microscopy Technique to Characterize Size and Shape of Ensembles of Cuboidal Particles

10.26434/chemrxiv-2023-nw1hs

Posted

Jul 19, 2023

Omer Omar, Xiaoyiu Xie, Alessandro Troisi, Daniele Padula

Identification of Unknown Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening

10.26434/chemrxiv-2023-h7tsp-v3

Posted

Jul 19, 2023

Oleh Smyrnov, Kostiantyn Melnykov, Eduard Rusanov, Sergey Suikov, Olexandr Pashenko, Andrey Fokin, Dmytro Volochnyuk, Serhiy Ryabukhin

Multigram synthesis of stellane 1,5-dicarbonic acid as a key precursor for the ortho-benzene mimics

10.26434/chemrxiv-2023-64vxm-v2

Posted

Jul 19, 2023

Juan A Allegretto, Diego Onna, Laura Acion, Sara A Bilmes, Omar Azzaroni, Matías Rafti

Unified roadmap for ZIF-8 Nucleation and Growth: Machine Learning Analysis of Synthetic Variables and their Impact on Particle Size and Morphology

10.26434/chemrxiv-2023-6181f

Posted

Jul 19, 2023

Seth Cowan, Anas Ansari, Matthew Ross, Courtney Glenn, Margaret Hilton

Mechanistic Centrality of Boron-Containing Complexes in α-Hydroxy C–H Alkylation of Alcohols Promoted by Photoredox and Hydrogen Atom Transfer Catalysis

10.26434/chemrxiv-2023-6ttgx

Posted

Jul 19, 2023

Jian Liu, Jesse Prelesnik, Roshan Patel, Boris Kramar, Rui Wang, Christos Malliakas, Lin Chen, J. Ilja Siepmann, Joseph Hupp

A Nanocavitation Approach to Understanding Water Capture, Water Release, and Framework Physical Stability in Hierarchically Porous MOFs

10.26434/chemrxiv-2023-rvvfr

Posted

Jul 19, 2023

Gregor Meyer, Dominique Lumpp, Anne-Kathrin Stulik, Dagmar Hoffmann, Marcus Rose

Systematic investigation of the mechanocatalytic partial depolymerization of cellulose towards oligomeric glycans

10.26434/chemrxiv-2023-75wd5

Posted

Jul 19, 2023

Himal K. Ganguly, Michael B. Elbaum, Neal J. Zondlo

Serine-404 Phosphorylation and the R406W Modification in Tau Stabilize the cis-Proline Amide Bond, via Phosphoserine-Proline C–H/O and Proline-Aromatic C–H/π Interactions

10.26434/chemrxiv-2023-w152b

Posted

Jul 19, 2023

Yangju Lin, Zhiao Yu, Weilai Yu, Sheng-Lun Liao, Zhuojun Huang, Yuelang Chen, Elizabeth Zhang, Jian Qin, Yi Cui, Zhenan Bao

Impact of Fluorination Degree of Ether-Based Electrolyte Solvent on Li-metal Battery Performance

10.26434/chemrxiv-2023-ppgxg

Posted

Jul 19, 2023

Alva Dillon, Rebecca Gieseking

Convergence of Time-Derivative Non-Adiabatic Couplings in Plane-Wave DFT Calculations

10.26434/chemrxiv-2023-zxldx

Posted

Jul 19, 2023

Tymofii Sokolskyi, Pavani Ganju, Ronan Montgomery-Taylor, David Baum

Searching for heritability in prebiotically realistic membrane-bound systems

10.26434/chemrxiv-2023-sxjng

Posted

Jul 19, 2023

Rumiana Tenchov, Janet Sasso, Xinmei Wang, Qiongqiong Angela Zhou

Aging Hallmarks and Anti-aging Strategies: A Landscape of Research Advancement

10.26434/chemrxiv-2023-smwj6

Posted

Jul 19, 2023

Noah McAllister, Robert Green-Warren, Maxim Arkhipov, Jae-Hwang Lee, Assimina Pelegri, Jonathan Singer

Non-Destructive Measurement of Optically Scattering Polymer Films Using Image Processing

10.26434/chemrxiv-2023-88szt

Posted

Jul 19, 2023

Lifei Zheng, Kuan Zhang, Yu Zhou, Junsheng Zhang, Qing Liu, Christina Hanenberg, Ahmed Mourran, Xin Wang, Xiang Gao, Yi Cao, Andreas Herrmann

Stretch, Catalyze, Morph: Harnessing Enzyme-Enabled Mechano-Response in Hydrogels

10.26434/chemrxiv-2023-v6t5v

Posted

Jul 19, 2023

Koichi Handa, Sakae Sugiyama, Michiharu Kageyama, Takeshi Iijima

Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage

10.26434/chemrxiv-2023-wkjpg

Posted

Jul 19, 2023

Karan Saxena, Bhushan Toley

Novel Oxidative Coupling-Based Chromogenic Substrates for Horseradish Peroxidase-Enhanced Lateral Flow Immunoassays: A Highly Sensitive and Economical Alternative to Conventional Substrates

10.26434/chemrxiv-2023-pg444

Posted

Jul 19, 2023

Peng-Bo Jin, Qian-Cheng Luo, Gemma Gransbury, Iñigo Vitorica-Yrezabal, Tomáš Hajdu, Eric McInnes, Richard Winpenny, Nicholas Chilton, David Mills, Yan-Zhen Zheng

Thermally stable Terbium(II) and Dysprosium(II) Bis-Amidinate Single-Molecule Magnets

10.26434/chemrxiv-2023-snc7m

Posted

Jul 20, 2023

Oleksandra Berezhnytska, Artur Horbenko, Irina Savchenko, Oleksandr Rohovtsov, Nataliya Rusakova, Olena Trunova

INVESTIGATION OF COORDINATION COMPOUNDS OF GADOLINIUM (III) WITH beta-DIKETONES

10.26434/chemrxiv-2023-dn9tl

Posted

Jul 20, 2023

Reza Kordnezhadian, Tim De Bels, Kexin Su, Luc Van Meervelt, Ermal Ismalaj, Joachim Demaerel, Wim De Borggraeve

An Extrusion Strategy for On-demand SF5Cl Gas Generation from a Commercial Disulfide

10.26434/chemrxiv-2023-05387

Posted

Jul 20, 2023

Melissa King, Yuting Xu, Noah Mason, Porvajja Nagarajan, Fanglin Che, Michael Ross

Leveraging Bismuth Immiscibility to Create Highly Concave Noble Metal Nanoparticles

10.26434/chemrxiv-2023-1644z-v2

Posted

Jul 20, 2023

Jänis Järvilehto, Jorge Velasco, Jihong Yim, Christine Gonsalves, Riikka Puurunen

Simulation of Conformality of ALD Growth Inside Lateral Channels: Comparison Between a Diffusion-Reaction Model and a Ballistic Transport-Reaction Model

10.26434/chemrxiv-2023-bnzgr-v2

Posted

Jul 20, 2023

Mai Nagase, Sachiko Nakano, Yasutomo Segawa

Synthesis of penta- and hexa(3,4-thienylene): Size-dependent structural properties of cyclic oligothiophenes

10.26434/chemrxiv-2023-wc8sl

Posted

Jul 20, 2023

Ewelina Kowalska, Mateusz Dyguda, Angelika Artelska, Anna Albrecht

Visible light promoted [3+2]-cycloaddition in the synthesis of cyclopenta[b]chromenocarbonitrile derivatives

10.26434/chemrxiv-2023-qzx85

Posted

Jul 20, 2023

ChatGPT Generated Content and Similarity Index in Chemistry & Allied Sciences

Deep Kumar Kirtania

10.26434/chemrxiv-2023-vxpk5

Posted

Jul 20, 2023

A Gaussian process regression (GPR) quest to predict HOMO-LUMO energy

MANJEET BHATIA

10.26434/chemrxiv-2023-vsgpb

Posted

Jul 20, 2023

Masoumeh Naseri, Seyed Foad Mousavi, Mohammadreza Omidkhah

A Study on the Efficient Separation of Oily Water Using Mullite Whiskers Membrane through Combined Filtration and Electrofiltration

10.26434/chemrxiv-2023-78nb3

Posted

Jul 20, 2023

Sergio Barranco, Inbal Zaik, Jiayu Zhang, Anat Milo, Monica Perez-Temprano

Cp*Co-catalyzed directed hydrogen isotope exchange with substrate-dependent deuterium source

10.26434/chemrxiv-2023-bmg14

Posted

Jul 20, 2023

Zhifang Wang, Yushu Zhang, En Lin, Shubo Geng, Mengjin Wang, Jinjin Liu, Yao Chen, Peng Cheng, Zhenjie Zhang

Kilogram-Scale Fabrication of A Robust Olefin-linked Covalent Or-ganic Framework for Separating Ethylene from Ternary C2 Hydro-carbon Mixture

10.26434/chemrxiv-2023-cqjrq

Posted

Jul 20, 2023

Chonghuan Zhang, Adarsh Arun, Alexei Lapkin

Completing and balancing database excerpted chemical reactions with a hybrid mechanistic - machine learning approach

10.26434/chemrxiv-2023-hrgfw

Posted

Jul 20, 2023

Krzysztof M. Bąk, Igor Marqes, Heike Kuhn, Kirsten Christensen, Vítor Félix, Paul D. Beer

Fullerene functionalized halogen bonding heteroditopic hosts for ion-pair recognition

10.26434/chemrxiv-2023-lqjxf-v2

Posted

Jul 20, 2023

Shubhendu Karandikar, Bryan Metze, Riley Roberts, David Stuart

Oxidative cycloaddition reactions of arylboron reagents via a one-pot formal dehydroboration sequence

10.26434/chemrxiv-2023-gw038

Posted

Jul 20, 2023

Stephanos Karafiludis, Ernesto Scoppola, Stephan E. Wolf, Zdravko Kochovski, David Matzdorff, Alexander E. S. Van Driessche, Jörn Hövelmann, Franziska Emmerling, Tomasz M. Stawski

Evidence for liquid-liquid phase separation during the early stages of Mg-struvite formation

10.26434/chemrxiv-2023-6k339

Posted

Jul 20, 2023

Arnau Pérez Roig, Bergoi Ibarlucea, Carmen Amaro, Gianaurelio Cuniberti

Vibrio vulnificus marine pathogen detection with thin-film impedance biosensors

10.26434/chemrxiv-2023-t63jq

Posted

Jul 20, 2023

Nicolas Kratena, Markus Draskovits, Nina Biedermann, Eva Oburger, Christian Stanetty

Total synthesis of [13C2]-labelled phytosiderophores of the mugineic and avenic acid families

10.26434/chemrxiv-2023-q54fb

Posted

Jul 20, 2023

Mario Lovrić, Tomislav Đuričić, Hussain Hussain, Bono Lučić, Roman Kern

PyChemFlow: an automated pre-processing pipeline in Python for reproducible machine learning on chemical data

10.26434/chemrxiv-2023-3zpw0

Posted

Jul 20, 2023

Hong Zhu, Ruoqi Zhao, Meiyi Liu, Jun Zhang, Jiali Gao

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

10.26434/chemrxiv-2023-ctbrc

Posted

Jul 21, 2023

Yuling Zhuo, Ian Kinloch, Mark Bissett

Simultaneous Electrochemical Exfoliation and Functionalization of 2H-MoS2

10.26434/chemrxiv-2023-vz994-v2

Posted

Jul 21, 2023

Pengyuan Zhao, Wanying Wang, Tanja Gulder

Hypervalent λ3-Fluoro Iodane Triggered Semipinacol Rearrange-ments: Efficient Synthesis of Quaternary α-Fluoro Ketones

10.26434/chemrxiv-2023-fvp05

Posted

Jul 21, 2023

Nicolas Velasquez, Fernanda Brandalise Nunes, Oksana Travnikova, Iyas Ismail, Renaud Guillemin, Jessica B. Martins, Denis Céolin, Loïc Journel, Laure Fillaud, Dimitris Koulentianos, Chinnathambi Kamal, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Michael Odelius, Marcella Iannuzzi, Tatiana Marchenko

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

10.26434/chemrxiv-2023-hmhrj

Posted

Jul 21, 2023

Vandana Tiwari, Xin Li, Zheng Li, Ian Jacobs, Hong-Guang Duan, Henning Sirringhaus, R. J. Dwayne Miller, Ajay Jha

Multi-type Electronic Interactions in Precursor Solutions of Molecular Doped P3HT Polymer

10.26434/chemrxiv-2023-zzdvd

Posted

Jul 21, 2023

Paul Rathke, Jonathan Rittle

Four – Electron Oxidative Addition of an N=N Double Bond at a Chromium Metallocyclopropene

10.26434/chemrxiv-2023-p4w8m

Posted

Jul 21, 2023

Jenna Vito, Manish Shetty

Challenges and opportunities for exploiting the role of zeolite confinements for the selective hydrogenation of acetylene

10.26434/chemrxiv-2023-wrbtl

Posted

Jul 21, 2023

Fatima Mahnaz, Jasan Mangalindan, Jenna Vito, Yu-Ting Lin, Mustafa Akbulut, Manish Shetty

Intermediate Transfer Rates and Solid-State Ion Exchange are Key Factors Determining the Bifunctionality of a Tandem CO2 Hydrogenation Catalyst

10.26434/chemrxiv-2023-qvb0g

Posted

Jul 21, 2023

Tania Patiño, Serena Gentile, Lorena Baranda, Erica Del Grosso, Rafael Mestre, Samuel Sanchez, Francesco Ricci

Synthetic DNA-based nanoswimmers driven by enzyme catalysis

10.26434/chemrxiv-2023-bxsbh-v2

Posted

Jul 21, 2023

Oliver Hale, Helen Cooper, Michael Marty

High-throughput deconvolution of native protein mass spectrometry imaging datasets for mass domain analysis.

10.26434/chemrxiv-2023-1zg89-v2

Posted

Jul 21, 2023

ASHA:A Chemical Sapce Navigator app for Dual–Target-Directed-Inhibitor design

akhil kumar

10.26434/chemrxiv-2023-kpx9w

Posted

Jul 24, 2023

Mahesh Lakshman, Dellamol Sebastian, Padmanava Pradhan, Michelle Neary, Alexis Piette, Samuel Trzebiatowski, Alexander Henriques, Patrick Willoughby

Nitrene C–H Bond Insertion Approach to Carbazolones and Indolones. Formal Total Synthesis of (–)-Methyl N-Decarbomethoxychanofruticosinate, (–)-Aspidospermidine and (+)-Kopsihainanine A

10.26434/chemrxiv-2023-klj7x-v2

Posted

Jul 24, 2023

Corinna Schindler, Cody Ng, Scott Kim, Ilia Kevlishvili, Gianmarco Terrones, Emily Wearing, Heather Kulik

Visible Light-Mediated [2+2]-Cycloadditions for the Formation of Macrocyclic Dimers

10.26434/chemrxiv-2022-h55mx-v2

Posted

Jul 24, 2023

Caixia Zhu, Hong Yang, Xuwen Cao, Qing Hong, Yuan Xu, Kaiyuan Wang, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Decoupling of Confused Complex in Oxidation of 3,3’,5,5’-Tetramethylbenzidine Enhancing Reliability of Chromogenic Bioassay

10.26434/chemrxiv-2022-cw9v0-v2

Posted

Jul 24, 2023

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G.A. Smith, Andrew C. Simmonett, Francesco Paesani

MBX: A many-body energy and force calculator for data-driven many-body simulations

10.26434/chemrxiv-2023-09jh3-v2

Posted

Jul 24, 2023

Rebecca Goncalves, Zhihengyu Chen, Karena Chapman, Randall Snurr, Joseph Hupp

Experimental and theoretical investigation of hydrogen sorption by SnO2 nanostructures in a metal-organic framework scaffold

10.26434/chemrxiv-2023-54wkx

Posted

Jul 24, 2023

Alexandre Pierret, Corentin Lefebvre, Philippe C. Gros, Clément Denhez, Alexandre Vasseur

The Mechanism of Lithium Zincate-Mediated I/Zn Exchange Revisited: A Computational Micro-Solvation Approach in THF

10.26434/chemrxiv-2023-nskrq

Posted

Jul 24, 2023

Kavish Saini, Aruna N Nair, Anju Yadav, Lissette Garcia Enriquez, Christopher J. Pollock, Stephen D. House, Shize Yang, Xin Guo, Sreeprasad T. Sreenivasan

Nickel-based Single-Molecule Catalysts with Synergistic Geometric Transition and Magnetic Field-assisted Spin Selection Outperforms RuO2 for Oxygen Evolution

10.26434/chemrxiv-2023-3h23n

Posted

Jul 24, 2023

Aruna N Nair, Sara E Fernandez,, Mariana Marcos, Daniel Rascon Romo, Srinivasa Rao Singamaneni, Dino Villagran, Sreeprasad Sreenivasan

Spin-Selective Oxygen Evolution Reaction in Chiral Iron Oxide Nanoparticles: Synergistic Impact of Inherent Magnetic Moment and Chirality

10.26434/chemrxiv-2023-n6972

Posted

Jul 24, 2023

Taka Sawazaki, Daisuke Sasaki, Youhei Sohma

Catalysis Driven by an Amyloid-Substrate Complex

10.26434/chemrxiv-2023-tvkp2

Posted

Jul 24, 2023

Galo J. Páez Fajardo, Eleni Fiamegkou, James Gott, Heng Wang, Israel Temprano, Ieuan Seymour, Ashok Menon, Ifan E. L. Stephens, Muhammad Ans, Wesley Dose, Tien-Lin Lee, Pardeep K. Thakur, Michaël F. L. De Volder, Clare P. Grey, Louis F. J. Piper

Synergistic degradation mechanism in single crystal Ni-rich NMC//graphite cells

10.26434/chemrxiv-2023-fjqs6

Posted

Jul 24, 2023

Bjarne Silkenath, Dennis Kläge, Hanna Altwein, Nina Schmidthäuser, Günter Mayer, Jörg S. Hartig, Valentin Wittmann

Phosphonate and Thia-Sugar Analogs of Glucosamine-6-phosphate: Activation of the glmS Riboswitch

10.26434/chemrxiv-2023-jd2pn

Posted

Jul 24, 2023

Lucas Göttemann, Stefan Wiesler, Richmond Sarpong

Oxidative Cleavage of Ketoximes to Ketones using Photoexcited Nitroarenes

10.26434/chemrxiv-2023-w6c7p

Posted

Jul 24, 2023

Danniel Arriaga, Seokmin Kang, Andy Thomas

Solvent Effects on the Rate of Ozonolysis: Development of a Homogeneous Flow Ozonolysis Protocol

10.26434/chemrxiv-2023-sz64b

Posted

Jul 24, 2023

Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa

Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations

10.26434/chemrxiv-2023-hrsvj

Posted

Jul 25, 2023

Yohei Suzuki, Fumiaki Makino, Tomoko Miyata, Hideaki Tanaka, Keiichi Namba, Kenji Kano, Keisei Sowa, Yuki Kitazumi, Osamu Shirai

Essential Insight of Direct Electron Transfer-Type Bioelectrocatalysis by Membrane-bound D-Fructose Dehydrogenase with Structural Bioelectrochemistry

10.26434/chemrxiv-2023-8f5g4

Posted

Jul 25, 2023

Daniel Kowalczyk, Gergely Knorr, Kalina Peneva, Dirk Ziegenbalg

Making Photocatalysts Screenable - A Milli Scale Multi-Batch Screening Photoreactor as Extension for the Modular Photoreactor

10.26434/chemrxiv-2023-sf90v

Posted

Jul 25, 2023

Sundeep Vema, Astrid Berge, Supreeth Nagendran, Clare Grey

Clarifying the local structure of dopants in garnet solid-state electrolytes for lithium-ion batteries

10.26434/chemrxiv-2023-qxtdc

Posted

Jul 25, 2023

Darik Rosser, Brianna Farris, Kevin Leonard

Predictive Machine Learning Models Trained on Experimental Datasets for Electrochemical Nitrogen Reduction

10.26434/chemrxiv-2023-x81t3

Posted

Jul 25, 2023

Malcolm D. McLeod, Jess L. Algar, Douglas J. Lawes, Adam J. Carroll, David Caldicott

Identification of three unexpected new psychoactive substances at an Australian drug checking service

10.26434/chemrxiv-2023-6dc45

Posted

Jul 25, 2023

Peter Coveney, Shunzhou Wan

Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations

10.26434/chemrxiv-2022-s4jw1-v2

Posted

Jul 25, 2023

Gabriel Glotz, Manfred Drusgala, Florian Hamm, Roland Fischer, Nađa Došlić, Anne-Marie Kelterer, Georg Gescheidt, Michael Haas

Photorearrangement of Bishypersilyl-1,2-dione: The Wavelength Matters

10.26434/chemrxiv-2023-lpgq7

Posted

Jul 25, 2023

Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

10.26434/chemrxiv-2023-dkjt6-v3

Posted

Jul 25, 2023

Aleksandra Plačkić, Tilmann J Neubert, Kishan Patel, Michel Kuhl, Kenji Watanabe, Takashi Taniguchi, Amaia Zurutuza, Roman Sordan, Kannan Balasubramanian

Electrochemistry at the edge of a van der Waals heterostructure

10.26434/chemrxiv-2023-hbqjd-v2

Posted

Jul 25, 2023

Aaron Pan, Viviene Nguyen, Lorraine Rangel, Charlene Fan, Kevin Kou

Catalytic Friedel–Crafts Reactions of Unactivated Secondary Alcohols: Site-Selective ortho-Alkylation of Phenols

10.26434/chemrxiv-2023-5718q

Posted

Jul 25, 2023

Jasmin Hafner, Kathrin Fenner, Andreas Scheidegger

Systematic handling of environmental fate data for model development – illustrated for the case of biodegradation half-life data

10.26434/chemrxiv-2023-604k3

Posted

Jul 25, 2023

Andrea Cucchiaro, Amelie Scherfler, Davide Corinti, Giel Berden, Jos Oomens, Klaus Wurst, Ronald Gust, Maria Elisa Crestoni, Brigitte Kircher, Monika Cziferszky

Amino acids as chelating ligands for platinum: enhanced stability in aqueous environment promoted by biocompatible molecules

10.26434/chemrxiv-2023-n0l8n

Posted

Jul 25, 2023

Camila Alves Escanio, Suelem Soares dos Santos, Julia Marchesi Natale, Dalva Alves de Lima Almeida, Vladimir Jesus Trava-Airoldi, Evaldo José Corat

Polyaniline - lead composites as inhibitors for hydrogen evolution reaction, relevant for lead-acid batteries

10.26434/chemrxiv-2023-fm11x

Posted

Jul 25, 2023

Torben Steenbock, Tobias Dittmann, Surender Kumar, Gabriel Bester

Ligand-Induced Symmetry Breaking as Origin of Multiexponential Photoluminescence Decay in CdSe Quantum Dots

10.26434/chemrxiv-2023-0gjch

Posted

Jul 25, 2023

Divanshu Gupta, Constanze Keck, Christina Tönshoff, Virinder Bhagat, Raphael Strobel, Manuel Eder, Patrick Baylère, Stéphane Labat, Anna Chrostowska, Holger F. Bettinger

Direct Spectroscopic Identification of BN-Arynes and Subtle Steric Effects on Nitrogen Fixation

10.26434/chemrxiv-2023-5sfz2

Posted

Jul 25, 2023

Joseph Mason, Harry Wilders, David J. Fallon, Ross P. Thomas, Jacob T. Bush, Nicholas C. O. Tomkinson, Francesco Rianjongdee

Automated LC-MS Analysis and Data Extraction for High-Throughput Chemistry

10.26434/chemrxiv-2023-1x288

Posted

Jul 25, 2023

Sumalatha Peddi, Jacob R. Franklin, C. Scott Hartley

Visualizing the transient assembly and disassembly of carboxylic anhydrides in the organic chemistry laboratory

10.26434/chemrxiv-2023-d4bgx

Posted

Jul 25, 2023

Gnanaprakasam Boopathy, Nirmala Mohanta, Somnath Ghosh, Mallika Swaminathan, Nilima Priyadarshini Mishra

Indium(III)-Catalysed [3+2] Annulation Reaction of Alkenes with α,β-Unsaturated Keto-Carboxylic Acid Derivatives for the Synthesis of γ-Butyrolactones

10.26434/chemrxiv-2023-42f96

Posted

Jul 25, 2023

Alfred N Barnett, Muhammad Arshad, Deedar Nabi

A Snapshot into the Invasion of Plastics in Human Urine

10.26434/chemrxiv-2023-rp3vd

Posted

Jul 25, 2023

Adithya Lenin, Pandurangan Arumugam

Nanocomposite Dielectric Elastomer Actuator for Micropump Diaphragms- Material Fabrication and Simulation Studies

10.26434/chemrxiv-2023-70gkd

Posted

Jul 25, 2023

Adam Thomas, Marta Serafini, Emma Grant, Edward Coombs, Joseph Bluck, Matthias Schiedel, Michael McDonough, Jessica Reynolds, Bernadette Lee, Michael Platt, Vassilena Sharlandjieva, Philip Biggin, Fernanda Duarte, Thomas Milne, Jacob Bush, Stuart Conway

Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation

10.26434/chemrxiv-2023-8qnvr

Posted

Jul 25, 2023

Debasis Sengupta, Maciej Z. Pindera, J. Vernon Cole, Ghanshyam L. Vaghjiani

QSPR AND ARTIFICIAL NEURAL NETWORK PREDICTIONS OF HYPERGOLIC IGNITION DELAYS FOR ENERGETIC IONIC LIQUIDS

10.26434/chemrxiv-2023-twmn8

Posted

Jul 26, 2023

Christopher R. M. Ryan, Alexander Haack, W. Scott Hopkins

Predicting Ion-Solvent Clustering in Differential Mobility Spectrometry using Anharmonic Thermochemistry

10.26434/chemrxiv-2023-bn642

Posted

Jul 26, 2023

Francisco M. C. da Silva, Rodrigo Szostak, Maria G. D. Guaita, Verônica C. Teixeira, Ana Flavia Nogueira, Hélio C. N. Tolentino

X-ray dose effects and strategies to mitigate beam damage in metal halide perovskites under high brilliance X-ray photon source

10.26434/chemrxiv-2023-4w2wn

Posted

Jul 26, 2023

Rimita Bose, Volodymyr Bon, Nadine Bönisch, Parasuraman Selvam, Niket S. Kaisare, Stefan Kaskel

Crystal Size Dependent Flexibility in ZIF-7: From Macro- to Nano-Scale

10.26434/chemrxiv-2023-q2z25-v2

Posted

Jul 26, 2023

Vinod Landge, Ankita Mishra, Waruna Thotamune, Audrey Bonds, Indunil Alahakoon, Ajith Karunarathne, Michael Young

Selective C–H Activation of Unprotected Allylamines by Control of Catalyst Speciation

10.26434/chemrxiv-2023-8xvnr-v2

Posted

Jul 26, 2023

Wedage Lakna Dayaratne, Raúl Torres-Cadena, Bennett P. Schmitt, Emma M. Westrick, Adam Jaffe

Hybrid bronzes: mixed-valence organic-inorganic metal oxides as a tunable material platform

10.26434/chemrxiv-2023-v6h2h

Posted

Jul 26, 2023

Roberto A. Sussman, Federica Sipala, Rosalia Emma, Simone Ronsisvalle

Aerosol emissions from Heated Tobacco Products: a review focusing on carbonyls, analytical methods and experimental quality

10.26434/chemrxiv-2023-lj51d-v3

Posted

Jul 26, 2023

Vojtech Kundrat, Libor Novak, Jakub Zalesak, Kristyna Bukvisova, Miroslav Kolibal, Reshef Tenne

On the synthesis of WS2 nanotubes: reaction mechanism revelation by in-situ scanning and ex-situ transmission electron microscopy

10.26434/chemrxiv-2023-2vd0n

Posted

Jul 26, 2023

Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi

Real-World Molecular Out-Of-Distribution: Specification and Investigation

10.26434/chemrxiv-2023-q11q4-v2

Posted

Jul 26, 2023

Christopher Martin, Zhongxin Ma, Ashley Holland, Maria Luiza Caldas Nogueira, Victor Davidson, Jonathan Caranto

Roles of the tyrosine diiron ligand of a mycobacterial hemerythrin-like protein on spectroscopic and redox properties, and catalase and nitric oxide reactivities

10.26434/chemrxiv-2023-k3lss

Posted

Jul 26, 2023

Shota Nagasawa, Kan Fujiwara, Ryusei Maeyama, Ryosuke Segawa, Noriyasu Hirasawa, Takatsugu Hirokawa, Yoshiharu Iwabuchi

Selective Synthesis of 1,3-Substituted Cuneanes: En Route to Potent Bioisosteres of m-Substituted Benzenes

10.26434/chemrxiv-2023-fgxxm-v2

Posted

Jul 26, 2023

Ambar Banerjee, Raphael M. Jay, Torsten Leitner, Ru-Pan Wang, Jessica Harich, Robert Stefanuik, Michael R. Coates, Emma V. Beale, Victoria Kabanova, Abdullah Kahraman, Anna Wach, Dmitry Ozerov, Christopher Arrell, Christopher Milne, Philip J. M. Johnson, Claudio Cirelli, Camila Bacellar, Nils Huse, Michael Odelius, Philippe Wernet

Accessing Metal-Specific Orbital Interactions in C-H Activation using Resonant Inelastic X-ray Scattering

10.26434/chemrxiv-2023-fm49h

Posted

Jul 26, 2023

Gabriel Durin, R. Martin Romero, Timothé Godou, Clément Chauvier, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat

Formoxyboranes as hydroborane surrogates for the catalytic re-duction of carbonyls through transfer hydroboration

10.26434/chemrxiv-2023-6ml06

Posted

Jul 26, 2023

Eduardo Mayo Yanes, Sabyasachi Chakraborty, Renana Gershoni-Poranne

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

10.26434/chemrxiv-2023-sgh69

Posted

Jul 26, 2023

Kenneth Lopez Perez, Edgar Lopez Lopez, Jose Luis Medina Franco, Ramon Miranda-Quintana

Sampling and Mapping Chemical Space with Extended Similarity Indices

10.26434/chemrxiv-2023-rlxjk

Posted

Jul 26, 2023

Lauwick Hortense, Kristóf Noel Garami, Wimonsiri Huadsai, Matthew P. Duffy, Roukayaati Foundi, Roisnel Thierry, Nicolas Vanthuyne, Zoltán Benkő, Pierre-Antoine Bouit, Muriel Hissler

Polyaromatic phosphetenes: versatile platforms for circularly polarized luminescence generation through chiral perturba-tion

10.26434/chemrxiv-2023-ptghf

Posted

Jul 26, 2023

Kleitos Stavrou, Larissa Gomes Franca, Andrew Danos, Andy Monkman

Understanding the Key Requirements for Ultra-Efficient Sensitisation in Hyperfluorescence OLEDs.

10.26434/chemrxiv-2023-vnk7q

Posted

Jul 26, 2023

Pu Chen, Qingli Nie, Yuting Yan, Juncheng Yang, Hai-Tao Feng, Ben Zhong Tang

A ratiometric fluorescent probe for rapid and specific detection of hypochlorite

10.26434/chemrxiv-2023-9650g

Posted

Jul 26, 2023

Hayden Evans, Taner Yildirim, Peng Peng, Yongqiang Cheng, Zeyu Deng, Qiang Zhang, Dinesh Mullangi, Dan Zhao, Piero Canepa, Hanna Bruenig, Anthony Cheetham, Craig Brown

Hydrogen Storage with Aluminum Formate, ALF: Experimental, Computational and Technoeconomic Studies

10.26434/chemrxiv-2023-7b1m5

Posted

Jul 26, 2023

Aimee Sheehan, Tatsiana Mikulchyk, Catherine De Castro, Safakath Karuthedath, Wejdan Althobaiti, Metodej Dvoracek, Gul Sabad-e-, Hugh Byrne, Frédéric Laquai, Izabela Naydenova, Mikhail Filatov

Diethoxycarbonyl-BODIPYs as heavy-atom-free photosensitizers for holographic recording in cellulose acetate photopolymer

10.26434/chemrxiv-2023-5rk4p

Posted

Jul 26, 2023

Michael Young, Vanaparthi Satheesh, Indunil Alahakoon, Kendra Shrestha, Livina Iheme, Michal Marszewski

Self-Supported Heterogeneous Dirhodium(II) Catalyst for Nitrene and Carbene Transfer Reactions

10.26434/chemrxiv-2023-gbspt

Posted

Jul 26, 2023

Aaron Schwartz-Duval, Yuri Mackeyev, MIhai Gagea, Sunil Krishnan, Konstantin Sokolov

Biogeochemistry concepts in medicine: Radiosensitizing pancreatic cancer through pathology driven biosynthesis of gold nanoparticles.

10.26434/chemrxiv-2023-k96k9

Posted

Jul 27, 2023

Mattia Perrone, Riccardo Capelli, Charly Empereur-mot, Ali Hassanali, Giovanni M. Pavan

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

10.26434/chemrxiv-2023-88fpn

Posted

Jul 27, 2023

Jiajing Tan, Hiroto Yoshida, Yifeng Guo, Zhuang Zhe, Xiaoying Feng, Quanyu Ma, Ningning Li, Chaochao Jin

Selective S-arylation of Sulfenamides with Arynes: Facile Access to Sul-filimines

10.26434/chemrxiv-2023-vc3tz

Posted

Jul 27, 2023

MAURO SATTA, Antonella Cartoni, Daniele Catone, Mattea Carmen Castrovilli, Francesca Nicolanti

Formation of H3O+ and OH by CO2 and N2O trace gases in the atmospheric environment

10.26434/chemrxiv-2023-403lj

Posted

Jul 27, 2023

Léonard Bezinge, Niklas Tappauf, Daniel A. Richards, Chih-Jen Shih, Andrew J. deMello

Rapid electrochemical flow analysis of urinary creatinine on paper: unleashing the potential of two-electrode detection

10.26434/chemrxiv-2023-gb7gb

Posted

Jul 27, 2023

Panagiotis Mougkogiannis, Andrew Adamatzky

Morphologies of proteinoids

10.26434/chemrxiv-2023-j0lms

Posted

Jul 27, 2023

Nicholas Kuehl, Michael Taylor

Rapid Biomolecular Trifluoromethylation Using Cationic Aromatic Sulfonate Esters as Visible Light-Triggered Radical Photocages

10.26434/chemrxiv-2023-m9nsn-v2

Posted

Jul 27, 2023

Maëlle Lages, Noémie Gil, Paul Galanopoulo, Julie Mougin, Catherine Lefay, Yohann Guillaneuf, Muriel Lansalot, Franck D'Agosto, Julien Nicolas

Degradable Latexes by Nitroxide-Mediated Aqueous Seeded Emulsion Copolymerization using Thionolactones

10.26434/chemrxiv-2023-fsgv2-v2

Posted

Jul 27, 2023

Valentin L'hospital, Jordan Guillemot, Rémi Beucher, Thomas Michon, Didier Bonnet, Yves Schuurman, David Farrusseng

Oxidative coupling of biogas to ethylene over a trilobe-shaped Mn-Na2WO4/α-Al2O3 catalyst in a single-pellet reactor

10.26434/chemrxiv-2023-w5rhq-v2

Posted

Jul 27, 2023

Mengwei Wang, Junbo Gong, Thomas Rades, Inês C. B. Martins

Amorphization of different furosemide polymorphic forms during ball milling: tracking solid-to-solid phase transformations

10.26434/chemrxiv-2023-qxf1q

Posted

Jul 27, 2023

Total Synthesis of Sclerotioloid A

Juha Siitonen

10.26434/chemrxiv-2023-qb8g3

Posted

Jul 27, 2023

Neetu ., Aman Saini, Rishi Ram Mahato, Priyanka ., Subhabrata Maiti

Electric Field-Driven Spatial Information Capture of Dissipative Biocondensate States

10.26434/chemrxiv-2023-c79tc

Posted

Jul 27, 2023

Luca Vedani, Manuel Gnägi-Lux, Fabrice Dénès, Philippe Renaud

Intramolecular Asymmetric Cyclopropanation Using Air Stable Alkylboronic Esters

10.26434/chemrxiv-2023-9jkbp

Posted

Jul 27, 2023

Steven Allison, Dmitri Leo Cordova, Maham Hasib, Toshihiro Aoki, Maxx Arguilla

Directed Crystallization of a Nanoscale Quasi-1D van der Waals Topological Insulator

10.26434/chemrxiv-2023-f5gb0

Posted

Jul 27, 2023

Brenda Aylin Hernández Alba, Erick Galicia Galicia, Raquel Retana Ugalde, Jessica Elena Mendieta Wejebe, Juan Andres Alvarado Salazar

In silico screening based on chemoinformatics and molecular docking of trypanothione reductase inhibitors from Trypanosoma cruzi

10.26434/chemrxiv-2023-2cl8l

Posted

Jul 27, 2023

N Usharani, Ramagiri Praveen Kumar, ARNAB BHATTACHARYYA, A Raju

Morphology and defects in CeO2-ZnO

10.26434/chemrxiv-2023-bb8gh

Posted

Jul 27, 2023

Daniel J. Hutton, Kari E. Cordes, Carine Michel, Florian Göltl

Machine learning-based prediction of activation energies for chemical reactions on metal surfaces

10.26434/chemrxiv-2023-br7z0-v2

Posted

Jul 27, 2023

Klára Odehnalová, Martin Balouch, Kateřina Storchmannová, Aleš Zadražil, Karel Berka, František Štěpánek

Liposomal co-permeation assay reveals unexpected membrane interactions of commonly prescribed drugs

10.26434/chemrxiv-2023-gsjtk

Posted

Jul 27, 2023

Josh Smith, Felipe Guapo, Lisa Strasser, Silvia Millan-Martin, Steven Milian, Richard Snyder, Jonathan Bones

Development of a Rapid Adeno-Associated Virus (AAV) Identity Testing Platform through Comprehensive Mass Analysis of Full-length AAV Capsid Proteins

10.26434/chemrxiv-2023-ppzsj

Posted

Jul 27, 2023

Zhonghui Hu, Qian Yan, Yuanqing Wang

Dynamic surface reconstruction of perovskite oxides in oxygen evolution reaction and its impacts on catalysis: a critical review

10.26434/chemrxiv-2023-d1bhk

Posted

Jul 27, 2023

Nikola Petrović, Bhanwar K. Malviya, C. Oliver Kappe, David Cantillo

Scaling-up electroorganic synthesis using a spinning electrode electrochemical reactor in batch and flow mode

10.26434/chemrxiv-2023-6vvnn

Posted

Jul 27, 2023

Irene Adroher-Benítez, Tatiana I. Morozova, Gabriel Catalini, Nicolás A. García, Jean-Louis Barrat, Gustavo S. Luengo, Fabien Léonforte

Effect of polymer architecture on the adsorption and coating stability on heterogeneous biomimetic surfaces

10.26434/chemrxiv-2023-rjdwp

Posted

Jul 28, 2023

Filippo Nanto, Sandor B. Otvos, C. Oliver Kappe, Paolo Canu

Experimental and Computational Investigation of Fluid Dynamics and Solid Transport in Split-and-Recombine Oscillatory Flow Reactors Using Water as Medium

10.26434/chemrxiv-2023-hgfxs

Posted

Jul 28, 2023

Jonas Geisler, Lukas Pfeiffer, Guillermo Alvarez Ferrero, Peter Axmann, Philipp Adelhelm

Gas evolution in sodium ion batteries – DEMS setup, data evaluation and application to a Mn-rich layered cathode material

10.26434/chemrxiv-2023-md389

Posted

Jul 28, 2023

Sangyeon Lee, Chenying Wang, Vidhya Chakrapani

Spontaneous Unassisted Conversion of CO2 to Multicarbon Liquid Products on Green Rust Mineral

10.26434/chemrxiv-2023-bch3f-v2

Posted

Jul 28, 2023

Hani Nasser Abdelhamid, Zeinab Hussein Hashem, Laila H. Abdel-Rahman, Santiago Gomez

NaBH4 Hydrolysis for Hydrogen Generation over Metal-Organic Frameworks (Cu-BTC)

10.26434/chemrxiv-2023-hqtqv

Posted

Jul 28, 2023

Karley Maier, Lauren Rust, Charlene Kupara, Mark Woods

Diastereoselective synthesis of alpha-aryl substituted LnDOTA chelates from achiral starting materials by deracemization under mild conditions

10.26434/chemrxiv-2023-qq7t7-v2

Posted

Jul 28, 2023

Lorenzo Malavasi, Clarissa Coccia, Marta Morana, Arup Mahata, Waldemar Kaiser, Filippo De Angelis, Edoardo Mosconi, Marco Moroni, Chiara Milanese, Benedetta Albini, Pietro Galinetto, Alessio Porta

Ligand-Induced Chirality in Novel 2D Tin Iodide Perovskite Cl-MBA2SnI4

10.26434/chemrxiv-2023-kq7t5

Posted

Jul 28, 2023

Mahmudul Hasan, Amir Akbari, Lauren F. Greenlee

Combined Electrocatalytic Oxidation and Reduction to Selectively Cleave β-O-4 Linkage of Lignin over Platinum Electrode in Organic Solvent: Secondary treatment opportunity for CELF Process

10.26434/chemrxiv-2023-sv8wb

Posted

Jul 28, 2023

Shailesh Pathak, Preeti Bhumla, Shashank Bahri, Sreedevi Upadhyayula, Saswata Bhattacharya

O-vacancy Mediated Partially Inverted Ferrospinels for Enhanced Activity in the Sulfuric Acid Decomposition for Hydrogen Production

10.26434/chemrxiv-2023-n273j

Posted

Jul 28, 2023

Zhen Liu, Yurii S. Moroz, Olexandr Isayev

The Challenge of Balancing Model Sensitivity and Robustness in Predicting Yields: A Benchmarking Study of Amide Coupling Reactions

10.26434/chemrxiv-2023-j9h92

Posted

Jul 28, 2023

Shyam Sathyamoorthi, Someshwar Nagamalla, Annu Anna Thomas, Appasaheb Nirpal, Joel Mague

Ring-Opening of Aziridines by Pendant Sulfamates Allows for Regioselective and Stereospecific Preparations of Vicinal Diamines

10.26434/chemrxiv-2023-j8q9m

Posted

Jul 28, 2023

Philipp H. Kirchner, Louis Schramm, Svetlana Ivanova, Kazutaka Shoyama, Frank Würthner, Florian Beuerle

A Water-Stable Boronate Ester Cage

10.26434/chemrxiv-2023-m4f0c

Posted

Jul 28, 2023

MARY KELLY, Morgane Carrara, Lauren Griffin, Delphine Margout

A simple HPLC-fluorescence screening method for rapid determination of oleuropein in olive leaves; cross validation with an UPLC-MS-UV method and analysis of leaves of French olive varieties

10.26434/chemrxiv-2023-2v99z

Posted

Jul 28, 2023

Andrew Morrow, Myles Smith

Total Synthesis of Psammaplysins A, M, O, and Q, and Ceratinamide A

10.26434/chemrxiv-2023-cgv0c

Posted

Jul 28, 2023

Joseph S. Brown, Yitong Tseo, Michael A. Lee, Jeffrey Y.-K. Wong, Soojung Yang, Yehlin Cho, Chae Rin Kim, Andrei Loas, Ratmir Derda, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Regularized indirect learning improves phage display ligand discovery

10.26434/chemrxiv-2023-jpwvn

Posted

Jul 28, 2023

Yunyan Sun, Ilia Kevlishvili, Tatiana Kouznetsova, Zach Burke, Stephen Craig, Heather Kulik, Jeff Moore

The Tension Activated Carbon–Carbon Bond

10.26434/chemrxiv-2023-rzwhn

Posted

Jul 28, 2023

Qun Ren, Ning Qu, Jingjing Sun, Jin Liu, Lin Ni, Xiaochu Tong, Zimei Zhang, Xiangtai Kong, Yiming Wen, Yitian Wang, Dingyan Wang, Xiaomin Luo, Mingyue Zheng, Xutong Li

KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling

10.26434/chemrxiv-2023-wnjzp

Posted

Jul 28, 2023

Changyu Xu, Jianchao Chang, Zhan Dong, Liangliang Song, Liang-An Chen

Direct and Modular Access to Allylic Amines via Nickel-Catalyzed Three-Component Coupling

10.26434/chemrxiv-2023-573t7

Posted

Jul 28, 2023

Kana Sureshan, Javed Pathan

A self-healing crystal that repairs multiple cracks

10.26434/chemrxiv-2023-77wp7

Posted

Jul 28, 2023

Susanne Hammer, Filippo Nanto, Paolo Canu, Sandor B. Otvos, C. Oliver Kappe

Application of an Oscillatory Plug Flow Reactor to Enable Scalable and Fast Reactions in Water Using a Biomass-Based Polymeric Additive

10.26434/chemrxiv-2023-jl370

Posted

Jul 28, 2023

Amina Benchennouf, Matthias Corion, Angelica Dizon, Yijie Zhao, Jeroen Lammertyn, Barbara De Coninck, Bart Nicolaï, Joeri Vercammen, Maarten Hertog

Increasing the robustness of SIFT-MS volatilome fingerprinting by introducing notional analyte concentrations

10.26434/chemrxiv-2023-48ll0-v2

Posted

Jul 28, 2023

Arta A. Safari, Giovanni Li Manni, Robert J. Anderson

Towards a Stochastic Complete Active Space Second Order Perturbation Theory

10.26434/chemrxiv-2023-s0xl4

Posted

Jul 28, 2023

Atul Chaskar, Sunil Madagyal, Pratima Yadav, Gokul Ganeshan, Prabhakar Chetti

Synergistic Insights into Pyrazinophenazine based Hybrid Materials for Advancing Optoelectronics

10.26434/chemrxiv-2023-k5zfq-v2

Posted

Jul 28, 2023

Anastasiya Krech, Viktoryia Yakimchyk, Tatsiana Jarg, Dzmitry Kananovich, Maksim Ošeka

Ring-Opening Cross-Coupling of Cyclopropanols with Electrophilic Alkenes via Photoinduced Charge Transfer Facilitated by Decatungstate Catalyst

10.26434/chemrxiv-2023-2llln

Posted

Jul 31, 2023

Martin Reynders, Sabine Willems, Julian A. Marschner, Thomas Wein, Daniel Merk, Oliver Thorn-Seshold

Light-controlled inhibition of the circadian regulator RORγ

10.26434/chemrxiv-2023-jvmz1

Posted

Jul 31, 2023

Shashwati da Cunha, Joaquin Resasco

Maximizing single-pass conversion does not result in practical readiness for CO2 reduction electrolyzers

10.26434/chemrxiv-2023-jqhg1-v2

Posted

Jul 31, 2023

Comments on “The Transition Metal Catalyzed [.pi.2s + .pi.2s + .sigma.2s + .sigma.2s] Pericyclic Reaction: Woodward−Hoffmann Rules, Aromaticity, and Electron Flow" (J. Am. Chem. Soc. 2020, 142, 19033-19039.): An Orbital Phase Theory Approach

Yuji Naruse

10.26434/chemrxiv-2023-wvxb2

Posted

Jul 31, 2023

Leandro Ayarde-Henríquez, Cristian Guerra, Yeray A. Rodriguez-Nuñez, Eduardo Chamorro, Adolfo E. Ensuncho

Mechanistic Insights into Benzyne Formation via Di-iodobenzene Photolysis

10.26434/chemrxiv-2023-hx8km-v2

Posted

Jul 31, 2023

Vasiliy V. Rosen, Orit Gal, Yulianna Andrushchenko, Yona Chen

Examining the Influence of Desalinated Water on Iodine Concentration in Tap Water in Israel

10.26434/chemrxiv-2023-qt5jf-v2

Posted

Jul 31, 2023

Carlos Mario Meléndez, Leidy Johana García Maza, Dayanna F Orosco Flórez, Arturo René Mendoza Salgado, Wendy Rosales, Evelyn Mendoza-Torres

A Mild catalyzed imino Diels-Alder reaction for the synthesis of N-(2-(o-tolyl)-1,2,3,4-tetrahydroquinoline-4-yl)formamide derivatives as regulators of Quorum Sensing in Pseudomona Aeruginosa

10.26434/chemrxiv-2023-7f4vv

Posted

Jul 31, 2023

Laura McCaslin, Ali Abou Taka, Joseph E. Reynolds III, Neil C. Cole-Filipiak, Mohana Shivanna, Christine J. Yu, Patrick Feng, Mark D. Allendorf, Krupa Ramasesha, Vitalie Stavila

Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals

10.26434/chemrxiv-2023-vdtk0

Posted

Jul 31, 2023

Long Dinh, Hunter Starbuck, Taylor Hamby, Matt LaLama, Cyndi He, Dipannita Kalyani, Christo Sevov

Persistent Organonickel Complexes as General Platforms for Csp2-Csp3 Coupling Reactions

10.26434/chemrxiv-2023-kqtm5

Posted

Jul 31, 2023

Uma Nudurupati, Terdha Narla, David Punihaole, Yangguang Ou

A facile approach to create sensitive and selective Cu(II) sensors on carbon fiber microelectrodes

10.26434/chemrxiv-2023-1xwtf

Posted

Jul 31, 2023

Zhi Zhao, Junjie Liu, Mengfei Wu, Xuan Yao, Haibin Wang, Xuemei Liu, Zhibin He, Xiaoyan Song

A soft, adhesive self-healing naked-eye strain/stress visualization patch

10.26434/chemrxiv-2023-q6tpm

Posted

Jul 31, 2023

Avijit Maity, Akhila K. Sahoo

Copper Catalyzed Regio- and Stereoselective Hydroarylation of Ynamide

10.26434/chemrxiv-2023-5l4p2

Posted

Jul 31, 2023

Chen Qu, Paul Houston, Qi Yu, Riccardo Conte, Priyanka Pandey, Apurba Nandi, Joel Bowman

Communication J Chem Phys : Machine Learning Classification can Significantly Reduce the Cost of Calculating the Hamiltonian Matrix in CI Calculations

10.26434/chemrxiv-2023-8sc6z-v2

Posted

Jul 31, 2023

Jacob Olchowka, Ronan Invernizzi, Vadim M. Kovrugin, Louise Molinié, Antonella Iadecola, Mathieu Duttine, Lydie Bourgeois, Liliane Guerlou-Demourgues

Incorporation of Fe3+ into MnO2 birnessite for enhanced energy storage: Impact on the structure and the charge storage mechanisms

10.26434/chemrxiv-2023-lh8km

Posted

Jul 31, 2023

Subhadip Mondal, Srihari Keshavamurthy

Phase space perspective on a model for isomerization in an optical cavity

10.26434/chemrxiv-2023-p306g

Posted

Jul 31, 2023

Rebekah Duke, Siamak Mahmoudi, Aman Preet Kaur, Vinayak Bhat, Ian Dingle, Nathan Stumme, Scott Shaw, David Eaton, Asmund Vego, Chad Risko

Towards Reproducible and Automated Electrochemistry

10.26434/chemrxiv-2023-cds00

Posted

Jul 31, 2023

Fang-Hai Tu, Shuang Lin, Ya-Jie Tang, Li-Cai Liu, Qingjiang Li, Honggen Wang

Catalytic, Dearomative 2,3-Difluorination of Indoles

10.26434/chemrxiv-2023-kd4f3

Posted

Jul 31, 2023

Sergey Ivonin, Volodymyr Voloshchuk, Eduard Rusanov, Sergey Suikov, Serhiy Ryabukhin, Dmytro Volochnyuk

Synthesis of 6-azaindoles via electrophilic [4+1]-cyclization of 3-amino-4-methyl pyridines: scope and limitations

10.26434/chemrxiv-2023-qk7sx

Posted

Jul 31, 2023

Andreas Heilmann, Artemis Saddington, Jose Goicoechea, Simon Aldridge

Aluminium and gallium silylimides as nitride sources