Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2021-kk47l-v3

Posted

Aug 02, 2021

Jacqueline L. Warren, Peter Dykeman-Bermingham, Abigail Knight

Controlling amphiphilic polymer folding beyond the primary structure with protein-mimetic di(phenylalanine)

10.26434/chemrxiv-2021-z08gz-v2

Posted

Aug 02, 2021

Venkatesan S. Thimmakondu

Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+

10.26434/chemrxiv-2021-l3gc0-v2

Posted

Aug 02, 2021

Bineet Sharma, Yutao Ma, Harrison Hiraki, Brendon Baker, Andrew Ferguson, Allen Liu

Facile Formation of Giant Elastin-like Polypeptide Vesicles as Synthetic Cells

10.26434/chemrxiv-2021-8r9jg-v2

Posted

Aug 02, 2021

Hao Wan, Alexander Bagger, Jan Rossmeisl

Electrochemical Nitric Oxide Reduction on Metal Surfaces

10.26434/chemrxiv-2021-zv7dc-v2

Posted

Aug 02, 2021

Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Gross

Coupling of photoactive transition metal complexes to a functional polymer matrix

10.26434/chemrxiv-2021-2wlll

Posted

Aug 02, 2021

Frédéric GOBEAUX, CARRIERE David, Frank WIEN, Rajeev DATTANI

SAXS-WAXS monitoring of the amyloid fibril assembly of a hormone peptide analogue upon pH change.

10.26434/chemrxiv-2021-rwjpx

Posted

Aug 02, 2021

Natsuhisa Oka, Mayuka Kanda, Minami Furuzawa, Wakaba Arai, Kaori Ando

Serendipitous One-Step Synthesis of Cyclopentene Derivatives from 5′-Deoxy-5′-Heteroarylsulfonylnucleosides as Nucleoside-Derived Julia–Kocienski Reagents

10.26434/chemrxiv-2021-j0rc0

Posted

Aug 02, 2021

Vasily Artemov, Alexander Ryzhov, Henni Ouerdane, Keith Stevenson

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

10.26434/chemrxiv-2021-v9l4m

Posted

Aug 02, 2021

Abhishek Kumar Gupta, Tomas Matulaitis, David Cordes, Alexandra Slawin, Ifor Samuel, Eli Zysman-Colman

Highly Twisted α-Diketone-Based Thermally Activated Delayed Fluorescence Emitters and their use in Organic Light-Emitting Diodes

10.26434/chemrxiv-2021-583cp

Posted

Aug 02, 2021

Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

10.26434/chemrxiv-2021-m14db

Posted

Aug 02, 2021

Mohamed Amedjkouh, Giuseppe Rotunno

Validation of a hemiacetal intermediate during absolute Soai autocatalytic amplification under heterogenous phase

10.26434/chemrxiv-2021-ls95s

Posted

Aug 02, 2021

Patrick TomHon, Mustapha Abdulmojeed, Isaiah Adelabu, Shiraz Nantogma, Mohammad Shah Hafez Kabir, Sören Lehmkuhl, Eduard Y. Chekmenev, Thomas Theis

Temperature Cycling Enables Efficient 13C SABRE-SHEATH Hyperpolarization and Imaging of [1-13C]Pyruvate

10.26434/chemrxiv-2021-cpz32

Posted

Aug 02, 2021

Juan de Pablo, Marc Hillmyer, Jeffrey Buenaflor, Daphne Chan, Josh Mysona, Phil Rauscher, Caitlin Sample, Ludwig Schneider

Sustainable Polymers Square Table Final Report

10.26434/chemrxiv-2021-1xjbc

Posted

Aug 03, 2021

Lucrezia Caselli, Marco Mendozza, Beatrice Muzzi, Alessandra Toti, Costanza Montis, Tommaso Mello, Lorenzo Di Cesare Mannelli, Carla Ghelardini, Claudio Sangregorio, Debora Berti

Lipid cubic mesophases combined with Superparamagnetic Iron Oxide Nanoparticles: a hybrid multifunctional platform with tunable magnetic properties for nanomedical applications

10.26434/chemrxiv-2021-ghlw5

Posted

Aug 03, 2021

WooSeok Jeong, Carlo Alberto Gaggioli, Laura Gagliardi

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

10.26434/chemrxiv-2021-wsg4q

Posted

Aug 03, 2021

Hansol Park, Eiman Osman, Christopher Cromwell, Christopher St. Laurent, Yuning Liu, Elena Kitova, John Klassen, Basil Hubbard, Matthew Macauley, Julianne Gibbs

CRISPR-Click Enables Multi-Gene Editing with Modular Synthetic sgRNAs

10.26434/chemrxiv-2021-7pdz9

Posted

Aug 03, 2021

Tobias Burger, Christian Winkler, Irene Dalfen, Christian Slugovc, Sergey Borisov

Porphyrin based metal-organic frameworks with record sensitivity in optical oxygen sensing

10.26434/chemrxiv-2021-fr7t7

Posted

Aug 03, 2021

Milko van der Boom, Naveen Malik, Vivek Singh, Linda Shimon, Lothar Houben, Michal Lahav

Crystals versus Electrochromic Films: Pathway-Dependent Coordination Networks

10.26434/chemrxiv-2021-3p8wm

Posted

Aug 03, 2021

V. S. Sandeep Inakollu, Haibo Yu

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

10.26434/chemrxiv-2021-b5c49

Posted

Aug 03, 2021

Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

10.26434/chemrxiv-2021-2j2zr-v2

Posted

Aug 03, 2021

Wonhyeuk Jung, Christopher Dunham, Katie Perrotta, Yu Chen, James Gimzewski, Joseph Loo

ICP-MS Analysis of Mercury in Fish: Exploration of Method Validation, Matrix Effect, and Kinetic Energy Discrimination

10.26434/chemrxiv-2021-f7rhr

Posted

Aug 03, 2021

Shengwen Liu, Chenzhao Li, Michael J. Zachman, Yachao Zeng, Haoran Yu, Boyang Li, Maoyu Wang, Jonathan Braaten, Jiawei Liu, Harry M. Meyer III, Marcos Lucero, A. Jeremy Kropf, Qing Gong, Qiurong Shi, Zhenxing Feng, Guofeng Wang, Deborah J. Myers, Jian Xie, David A. Cullen, Litster Shawn, Gang Wu

Durable and High-Power Iron-Based Cathodes in Competition with Platinum for Proton-Exchange Membrane Fuel Cells

10.26434/chemrxiv-2021-2qmbz

Posted

Aug 03, 2021

Jan Brauer, Elisabeth Quraishi, Lisa Kammer, Till Opatz

Nickel-Mediated Photoreductive Cross Coupling of Carboxylic Acid Derivatives for Ketone Synthesis

10.26434/chemrxiv-2021-d3x4g

Posted

Aug 03, 2021

Atharva Kelkar, Bradley Dallin, Reid Van Lehn

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

10.26434/chemrxiv-2021-668s4

Posted

Aug 03, 2021

Yihuan Zhao, Caixia Fu, Ling Fu, Zhiyun Lu, Xuemei Pu

Data-driven machine learning models for the quick and accurate prediction of thermal stability properties of OLED materials

10.26434/chemrxiv-2021-j5pfd-v3

Posted

Aug 03, 2021

Susobhan Das, Gerrit Vreeman, Upadrasta Ramamurty, Changquan Calvin Sun, Chilla Malla Reddy

On the elasticity of Copper(II)acetylacetonate crystals

10.26434/chemrxiv-2021-7jh31

Posted

Aug 04, 2021

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

10.26434/chemrxiv-2021-qvhml

Posted

Aug 04, 2021

Shanshan Guan, Benjamin Bythell

Evidence of Gas-phase Pyranose-to-furanose Isomerization in Protonated Peptidoglycans

10.26434/chemrxiv-2021-4krdx

Posted

Aug 04, 2021

Akhil S. Nair, Biswarup Pathak

Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Case Study of Solvent Mediated Oxygen Reduction Reaction

10.26434/chemrxiv-2021-4pq0b

Posted

Aug 04, 2021

Lauren Marbella, Andrew Ells, Richard May

Potassium fluoride and carbonate lead to immediate cell failure in potassium-ion batteries

10.26434/chemrxiv-2021-dkkdb

Posted

Aug 04, 2021

Johannes Morstein, Giovanna Romano, Belinda Hetzler, Ambrose Plante, Caleb Haake, Joshua Levitz, Dirk Trauner

Photoswitchable Serotonins for Optical Control of the 5-HT2A Receptor

10.26434/chemrxiv-2021-cq4r6

Posted

Aug 04, 2021

Luis A. Prieto-Costas, Carla M. Quiñones-Jurgensen, Logan J. Milton, Jose M. Rivera

Screening and quantification of the encapsulation of dyes in supramolecular particles

10.26434/chemrxiv-2021-kp8zt

Posted

Aug 04, 2021

Masakiyo Mukai, Kazunori Nagao, Shigeru Yamaguchi, Hirohisa Ohmiya

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization

10.26434/chemrxiv-2021-k7fwf

Posted

Aug 04, 2021

Cristian Cavedon, Sebastian Gisbertz, Sarah Vogl, Noah Richter, Stefanie Schrottke, Christian Teutloff, Peter H. Seeberger, Arne Thomas, Bartholomäus Pieber

Photocatalyst-free, visible-light-mediated nickel catalyzed carbon–heteroatom cross-couplings

10.26434/chemrxiv-2021-kt2wr

Posted

Aug 04, 2021

Naohiko Yoshikai, Yoshiya Sekiguchi

Zinc-Catalyzed β-Allylation of Cyclopropanols via Enolized Homoenolate

10.26434/chemrxiv-2021-4jlsp

Posted

Aug 04, 2021

COVID-19: Attacks Immune Cells and Interferences with Antigen Presentation through MHC-Like Decoy System

liu wenzhong, li hualan

10.26434/chemrxiv-2021-m7456

Posted

Aug 04, 2021

Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

10.26434/chemrxiv-2021-qk2ns

Posted

Aug 04, 2021

Yi Luo, Saientan Bag, Orysia Zaremba, Jacopo Andreo, Stefan Wuttke, Manuel Tsotsalas, Pascal Friederich

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

10.26434/chemrxiv-2021-kgd0h

Posted

Aug 04, 2021

The Effect of Particle Size on the Optical and Electronic Properties of MgO Nanoparticles

Martijn Zwijnenburg

10.26434/chemrxiv-2021-z299p-v3

Posted

Aug 04, 2021

Recognition of Aloe vera compounds as potential inhibitors of SARS-CoV-2 NSP-16: Molecular docking approach for drug development

Divya Shaji, Abhinav Das

10.26434/chemrxiv-2021-7blj9

Posted

Aug 04, 2021

Kevin Maik Jablonka, Michaël Zasso, Luc Patiny, Nicola Marzari, Giovanni Pizzi, Berend Smit, Aliaksandr V. Yakutovich

Connecting lab experiments with computer experiments: Making "routine" simulations routine

10.26434/chemrxiv-2021-h3381-v2

Posted

Aug 04, 2021

Amy Laturski, Jordan Bentley, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner

Probing the Impact of Solvent on Lewis Acid Catalysis via Fluorescent Lewis Adducts

10.26434/chemrxiv-2021-lrbts-v2

Posted

Aug 04, 2021

Gender Distribution and Geography of Highly Cited Papers in ACS Catalysis

Tibor Szilvasi

10.26434/chemrxiv-2021-5d9tt-v2

Posted

Aug 04, 2021

Elisa Bindini, Tanja Lüdtke, Dorleta Otaegui, Marco Möller, Ryma Haddad, Cédric Boissière, Sergio Moya

Mind the Gap! Tailoring Sol-gel Ceramic Mesoporous Coatings on Labile Metal-organic Frameworks through Kinetic Control.

10.26434/chemrxiv-2021-cv4sq

Posted

Aug 04, 2021

Pratibha Srivastava, Ritu Mamgain, Garima Mishra, Manisha Kharade, Ninad Puranik

Natural products and potent analogs: Capacity to interrupt the Spike-human ACE2 complex, Protease, and RdRp targets of COVID-19 replication via molecular docking and MD Simulations

10.26434/chemrxiv-2021-5stld

Posted

Aug 04, 2021

Michael Servis, Biswajit Sadhu, Lynda Soderholm, Aurora Clark

Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales

10.26434/chemrxiv-2021-6zndd

Posted

Aug 04, 2021

Thomas B. H. Schroeder, Joanna Aizenberg

Patterned crystal growth and heat wave generation in hydrogels

10.26434/chemrxiv-2021-rjk1v

Posted

Aug 04, 2021

Andrew J Harvie, Surendra K Yadav, John C de Mello

A sensitive and compact optical detector based on lock-in amplification

10.26434/chemrxiv-2021-4722v

Posted

Aug 04, 2021

Andryj Borys, Ella Rice, Gary Nichol, Michael Cowley

The Phospha-Bora-Wittig Reaction

10.26434/chemrxiv-2021-hkth2-v2

Posted

Aug 04, 2021

Ramon Torres-Cavanillas, Isaac Brotons-Alcazár, Alicia Forment-Aliaga, Eugenio Coronado, Marc Morant-Giner, Samuel Mañas-Valero, Martin Cvik

Molecular stabilization of chemically exfoliated bare MnPS3 layers

10.26434/chemrxiv-2021-lph4p

Posted

Aug 04, 2021

Pablo Baudin, Roethlisberger Ursula

A multiple time step algorithm for trajectory surface hopping simulations

10.26434/chemrxiv-2021-xk8z4

Posted

Aug 04, 2021

Richard Surgenor, Xiangqian Liu, William Myers, Martin Smith

Enantioselective synthesis of atropisomeric indoles via iron catalysed oxidative cross-coupling

10.26434/chemrxiv-2021-zprv7-v2

Posted

Aug 04, 2021

Nayon Park, Forrest Eagle, Asher DeLarme, Madison Monahan, Talia LoCurto, Ryan Beck, Xiaosong Li, Brandi Cossairt

Tuning the Interfacial Stoichiometry of InP Core and InP/ZnSe Core/Shell Quantum Dots

10.26434/chemrxiv-2021-vsgdl-v2

Posted

Aug 05, 2021

Raju Kumal, Srikanth Nayak, Wei Bu, Ahmet Uysal

Chemical Potential Driven Reorganization of Anions between Stern and Diffuse Layers at the Air/Water Interface

10.26434/chemrxiv-2021-f20gf-v2

Posted

Aug 05, 2021

Mariano Calcabrini, Dietger Van den Eynden, Sergi Sánchez Ribot, Rohan Pokratath, Jordi Llorca, Jonathan De Roo, Maria Ibáñez

Ligand Conversion in Nanocrystal Synthesis: The Oxidation of Alkylamines to Fatty Acids by Nitrate

10.26434/chemrxiv-2021-cn2fr

Posted

Aug 05, 2021

Serdar Durdagi, Lalehan Oktay, Ece Erdemoglu, Ilayda Tolu, Yesim Yumak, Aysenur Ozcan, Elif Acar, Sehriban Buyukkilic, Alpsu Olkan

Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease

10.26434/chemrxiv-2021-74mkk

Posted

Aug 05, 2021

Min-Kang Hsieh, Jeffery Klauda

Leaflet Asymmetry Modeling in Lipid Composition of Escherichia coli Cytoplasmic Membrane

10.26434/chemrxiv-2021-2tkt2

Posted

Aug 05, 2021

Christopher H. Hossack, Raymond J. Butcher, Christopher L. Cahill, Claire Besson

Structural Diversity of Lanthanide 3-Nitrotrispyrazolylborates: Tunable Nuclearity and Intra-Ligand Charge Transfer Sensitization of Visible and NIR Ln3+ Emission

10.26434/chemrxiv-2021-8b6g9

Posted

Aug 05, 2021

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

10.26434/chemrxiv-2021-jz3zq

Posted

Aug 05, 2021

Synthesis of Azalurenone Alkaloids by Pd- mediated Intramolecular Oxidative Cyclisation Protocol

Jayanta Kumar Ray

10.26434/chemrxiv-2021-ddm5j

Posted

Aug 05, 2021

Sheena Louisia, Dohyung Kim, Yifan Li, Mengyu Gao, Sunmoon Yu, Peidong Yang

The presence and role of the intermediary CO reservoir in heterogeneous electroreduction of CO2

10.26434/chemrxiv-2021-x46f8

Posted

Aug 05, 2021

Sébastien Depienne, Dimitri Alvarez-Dorta, Mikael Croyal, Ranil Temgoua, Cathy Charlier, david deniaud, Mohammed Boujtita, sebastien gouin

Luminol Anchors Improve the Electrochemical-Tyrosine-Click Labelling of Proteins

10.26434/chemrxiv-2021-w3j0f

Posted

Aug 06, 2021

Wencheng Zhu, Haitao Yu, Yanju Luo, Shunwei Chen, Xujun Zheng

Controllable Antibacterial Activity through Acid-Triggered Molecular Cage Release of Stored Ag+

10.26434/chemrxiv-2021-rbblr

Posted

Aug 06, 2021

A simplistic computational procedure for the tunneling splittings caused by the proton transfer

Denis Tikhonov

10.26434/chemrxiv-2021-v74sm-v3

Posted

Aug 06, 2021

Feng Ni, Ji-Wei Ren, Meng-Nan Tong, Yu-Fen Zhao

Racemization-free synthesis of dipeptide, amide and ester by oxalyl chloride and catalytic triphenylphosphine oxide

10.26434/chemrxiv-2021-gvm5c-v2

Posted

Aug 06, 2021

Adiki Raja Sekhar, Youhei Chitose, Jiří Janoš, Sahar Israeli Dangoor, Andrea Ramundo, Ronit Satchi Fainaro, Petr Slavíček, Petr Klán, Roy Weinstain

Porphyrin as a Versatile Visible-Light-Activatable Organic/Metal Hybrid Photoremovable Protecting Group

10.26434/chemrxiv-2021-8s8mr

Posted

Aug 06, 2021

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

10.26434/chemrxiv-2021-r1dmp-v3

Posted

Aug 06, 2021

Changhae Andrew Kim, Troy Van Voorhis

Maximizing TADF via Conformational Optimization

10.26434/chemrxiv-2021-x3p63-v2

Posted

Aug 06, 2021

Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis

Machine Learning Dynamic Correlation in Chemical Kinetics

10.26434/chemrxiv-2021-bwcv6-v2

Posted

Aug 06, 2021

Shin-ichiro Natsuda, Toshiharu Saito, Rei Shirouchi, Yuji Sakamoto, Taiki Takeyama, Yasunari Tamai, Hideo Ohkita

Cascaded energy landscape as a key driver for slow yet efficient charge separation with small energy offset in organic solar cells

10.26434/chemrxiv-2021-d6hz1-v2

Posted

Aug 06, 2021

Takatsugu Kosugi, Masahito Ohue

Quantitative estimate of protein-protein interaction targeting drug-likeness

10.26434/chemrxiv-2021-psqq4-v2

Posted

Aug 06, 2021

Shunya Sugita, Masahito Ohue

Drug-target affinity prediction using applicability domain based on data density

10.26434/chemrxiv-2021-hp2p9-v2

Posted

Aug 06, 2021

Dai-Phat Bui, Minh-Thuan Pham, Hong-Huy Tran, Thanh-Dat Nguyen, Minh Thi Cao, Van Viet Pham

Revisiting the Key Optical and Electrical Characteristics in Reporting Photocatalysis of Semiconductors

10.26434/chemrxiv-2021-bs8xg-v2

Posted

Aug 06, 2021

Nidhi Gour, Vivekshinh Kshtriya, Bharti Koshti, Hanuman Narode, Soumick Naskar

Controlled self-assembly of modified aromatic amino acids

10.26434/chemrxiv-2021-p7d0s-v2

Posted

Aug 06, 2021

Cekdar Vakifahmetoglu, Beyza Hasdemir

Spreadability of Metal Powders for Laser-Powder Bed Fusion via Simple Image Processing Steps

10.26434/chemrxiv-2021-spjw4

Posted

Aug 06, 2021

Michael Doyle, Alexis Gabbey, Wesley McNutt, Rylan Lundgren

Enantioselective Tertiary Electrophile (Hetero)Benzylation: Pd-Catalyzed Substitution of Isoprene Monoxide with Arylacetates

10.26434/chemrxiv-2021-24w75

Posted

Aug 06, 2021

Wei Liu, Maxime Pouvreau, Andrew Stack, Xiaoning Yang, Aurora Clark

The Structure and Dynamics of the NaOH(aq):Gibbsite Interface

10.26434/chemrxiv-2021-73q1m

Posted

Aug 06, 2021

Jin Wen, Sebastian Mai, Leticia Gonzalez

Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution

10.26434/chemrxiv-2021-z3jhf

Posted

Aug 06, 2021

Raul Losantos, Andreea Pasc, Antonio Monari

Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by state-hopping dynamics.

10.26434/chemrxiv-2021-313b1

Posted

Aug 06, 2021

Miao Yu, Georgia Dolios, Lauren Petrick

Reproducible Untargeted Metabolomics Data Analysis Workflow for Exhaustive MS/MS Annotation

10.26434/chemrxiv-2021-fxw2c-v2

Posted

Aug 09, 2021

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

10.26434/chemrxiv-2021-l070l-v4

Posted

Aug 09, 2021

Ilias Patmanidis, Riccardo Alessandri, Alex H. de Vries, Siewert J. Marrink

Comparing dimerization free energies and binding modes of small aromatic molecules with different force fields

10.26434/chemrxiv-2021-f9vp6-v2

Posted

Aug 09, 2021

Chemical Education

Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, Leopold Talirz

Virtual computational chemistry teaching laboratories – hands-on at a distance

10.26434/chemrxiv-2021-vsd4j-v3

Posted

Aug 09, 2021

Stefan Thumser, Laura Köttner, Nadine Hoffmann, Peter Mayer, Henry Dube

All-Red-Light Photoswitching of Indirubin Controlled by Supramolecular Interactions

10.26434/chemrxiv-2021-m1x3t

Posted

Aug 09, 2021

Fatemah Mukadum, Quan Nguyen, Daniel Adrion, Gabriel Appleby, Rui Chen, Haley Dang, Remco Chang, Roman Garnett, Steven Lopez

Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search

10.26434/chemrxiv-2021-w32rs

Posted

Aug 09, 2021

Natalie Boykoff, Prabodhika Mallikaratchy, Jared Lenn, Lina Freage

A bispecific aptamer sensor towards T-cell leukemia detection in the tumor microenvironment

10.26434/chemrxiv-2021-2hztc

Posted

Aug 09, 2021

anand H. Shinde, Nagarjuna Babu Venkata, Punith S., D. S. Sharada

Aluminium Mediated Isocyanide Insertion and Sequential Ring Opening Cyclization (SROC) Strategy: Synthesis of Azole Fused Benzimidazoquinazoline Skeletons

10.26434/chemrxiv-2021-jb5m1

Posted

Aug 09, 2021

Gilian Thomas, Kiera Ronda, Scott McIndoe

A mechanistic investigation of the Pd-catalyzed cross-coupling between N-tosylhydrazones and aryl halides

10.26434/chemrxiv-2021-q09gr

Posted

Aug 09, 2021

Naohiko Yoshikai, Jinkui Chai, Wei Ding, Shingo Ito, Junliang Wu

Ritter-Type Iodo(III)amidation of Unactivated Alkynes for the Stereoselective Synthesis of Multisubstituted Enamides

10.26434/chemrxiv-2021-c2ftp

Posted

Aug 09, 2021

Hang Hu, Jyothsna Padmakumar Bindu, Julia Laskin

Self-supervised Clustering of Mass Spectrometry Imaging Data Using Contrastive Learning

10.26434/chemrxiv-2021-h05bk

Posted

Aug 09, 2021

Atieh Aghajani, Marie-Pierre Santoni, Peyman Mirzaei, Ahmed Mohamed, Mohamed CHEHIMI, Mohamed Jouini

Tuning diazonium modification of gold nanoparticles for fuel cell application

10.26434/chemrxiv-2021-cmbr3

Posted

Aug 09, 2021

Farbod Salahi, Chengbo Yao, Jack Norton, Scott Snyder

A Programmable Synthesis of Diverse Terpene Architectures from Phenols

10.26434/chemrxiv-2021-m5q24

Posted

Aug 09, 2021

Chemical Engineering and Industrial Chemistry

Oleg Semyonov, Dmitry Kogolev, Andrii Trelin, Mekhman Yusubov, Olga Guselnikova, Pavel Postnikov

Synergetic effect of metal-organic framework UiO-66 and silver plasmonic nanoparticles on PET waste support in degradation of nerve agent simulant

10.26434/chemrxiv-2021-ft3lc

Posted

Aug 09, 2021

Connor Frye, Dominic Egger, Errikos Kounalis, Adam Pearce, Yukun Cheng, Ian Tonks

α-Diimine Synthesis via Titanium-Mediated Multicomponent Diimination of Alkynes with C-Nitrosos

10.26434/chemrxiv-2021-dmdqr

Posted

Aug 09, 2021

Dianwei Hou, Christopher Heard

Migration of Zeolite-Encapsulated Pt and Au Under Reducing Atmospheres

10.26434/chemrxiv-2021-d6s5c-v2

Posted

Aug 09, 2021

Jianguo Liu, Jiangmin Sun, Shanshan Lin, Longlong Ma

Using Graphene Encapsulated Ni and Pd Catalysts with Solvent Effect to Achieve Highly Chemo-Selective Hydrogenation of 4-Nitrostyrene to Different Products

10.26434/chemrxiv-2021-687lb

Posted

Aug 10, 2021

Jürgen Köfinger, Gerhard Hummer

Empirical optimization of molecular simulation force fields by Bayesian inference

10.26434/chemrxiv-2021-tsbj3-v2

Posted

Aug 10, 2021

Mingtan Dong, Zhenbing She, Xiong Xiong, Zejiao Luo

Automated analysis of microplastics based on vibrational spectroscopy: Are we measuring the same metrics?

10.26434/chemrxiv-2021-hqr34-v3

Posted

Aug 10, 2021

Maria Fonseca Guzman, Michael Ross

Radiative Contributions Dominate Plasmon Broadening for Post-Transition Metals in the Ultraviolet

10.26434/chemrxiv-2021-pk3k7-v5

Posted

Aug 10, 2021

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Weiwei Xiong

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

10.26434/chemrxiv-2021-01pw7-v2

Posted

Aug 10, 2021

Jonas Rein, Jonathan M. Meinhardt, Julie L. Hofstra Wahlman, Matthew S. Sigman, Song Lin

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

10.26434/chemrxiv-2021-16f6w-v2

Posted

Aug 10, 2021

Gregory Voth, Chenghan Li

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

10.26434/chemrxiv-2021-qkzn7-v2

Posted

Aug 10, 2021

Xinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan

From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions

10.26434/chemrxiv-2021-c192z-v2

Posted

Aug 10, 2021

Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

10.26434/chemrxiv-2021-l42ch

Posted

Aug 10, 2021

Rakesh Puthenkalathil, Bernd Ensing

Computational study of electron transport in [FeFe] hydrogenase enzymes

10.26434/chemrxiv-2021-2vqgs

Posted

Aug 10, 2021

Elizabeth Delesky, Luis Garcia, Aparna Lobo, Jaqueline Wallat, Garret Miyake, Wil Srubar III

A Bioinspired Threonine-based Antifreeze Protein Mimic with Potent Ice Recrystallization Inhibition Activity

10.26434/chemrxiv-2021-h9v9p

Posted

Aug 10, 2021

Boyu Shi, Jihyeon Gim, Linze Li, Chongmin Wang, Anh Vu, Jason Croy, Michael Thackeray, Eungje Lee

LT-LiMn0.5Ni0.5O2: A Unique Co-Free Cathode for High Energy Li-Ion Cells

10.26434/chemrxiv-2021-pjq7f

Posted

Aug 10, 2021

Marty DeWitt, Mark Babin, Daniel Neumark

High Resolution Photoelectron Spectroscopy of Vibrationally Excited OHˉ

10.26434/chemrxiv-2021-kjh23-v3

Posted

Aug 10, 2021

Mark A. Levenstein, Kristen L. Marhaver, Zachary A. Quinlan, Haley M. Tholen, Lucas Tichy, Joaquín Yus, Ian Lightcap, Linda Wegley Kelly, Gabriel Juarez, Mark J. A. Vermeij, Amy J. Wagoner Johnson

Engineered Substrates Reveal Species-Specific Inorganic Cues for Coral Larval Settlement

10.26434/chemrxiv-2021-r1gxj

Posted

Aug 10, 2021

Yan Jing, Evan Wenbo Zhao, Marc-Antoni Goulet, Meisam Bahari, Eric Fell, Shijian Jin, Ali Davoodi, Erlendur Jónsson, Min Wu, Clare Grey, Roy Gordon, Michael Aziz

Electrochemical Regeneration of Anthraquinones for Lifetime Extension in Flow Batteries

10.26434/chemrxiv-2021-x05x1

Posted

Aug 10, 2021

Larissa Schaper, Julian Keupp, Rochus Schmid

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

10.26434/chemrxiv-2021-zsf8s

Posted

Aug 10, 2021

Suvajit Koley, Kaylee Cayton, Gisela Gonzalez-Montiel, M. Ramu Yadav, Douglas Orsi, Paul H-Y Cheong, Ryan Altman

Cu(II) Catalyzed Unsymmetrical Di-oxidation of gem-Difluoroalkenes to Generate α,α-Difluorinated-α-Phenoxyketones, an Unstudied Substructure

10.26434/chemrxiv-2021-w4mv5

Posted

Aug 10, 2021

How two molecules self-assemble and what accelerates their assembly

Yuan-Ping Pang

10.26434/chemrxiv-2021-vkkl4

Posted

Aug 10, 2021

Ji-Hyung Han, Eunjin Jwa, Hongjun Lee, Eun Joong Kim, Joo-Youn Nam, Kyo Sik Hwang, Namjo Jeong, Jiyeon Choi, Hanki Kim, Youn-Cheul Jeung, Taek Dong Chung

Direct Seawater Electrolysis via Synergistic Acidification by Inorganic Precipitation and Proton Flux from Bipolar Membrane

10.26434/chemrxiv-2021-755dj

Posted

Aug 10, 2021

A. Lennart Schleper, Kenichi Goushi, Christoph Bannwarth, Bastian Haehnle, Philipp Welscher, Chihaya Adachi, Alexander Kuehne

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

10.26434/chemrxiv-2021-9q8zf-v2

Posted

Aug 11, 2021

Haozhe Wang, Zhenpeng Yao, Gang Seob Jung, Qichen Song, Marek Hempel, Tomas Palacios, Gang Chen, Markus J. Buehler, Alan Aspuru-Guzik, Jing Kong

Frank-van der Merwe Growth in Bilayer Graphene

10.26434/chemrxiv-2021-zgpzd-v2

Posted

Aug 11, 2021

Sibin Wang, Oleksii Zhelavskyi, Jeonghyo Lee, Alonso J. Arguelles, Yaroslav Khomutnyk, Enoch A. Mensah, Hao Guo, Rami Hourani, Paul M. Zimmerman, Pavel Nagorny

Studies of Catalyst-Controlled Regioselective Acetalization and Its Application to Single-Pot Synthesis of Differentially Protected Saccharides.

10.26434/chemrxiv-2021-t98xh-v2

Posted

Aug 11, 2021

Jason Tang, Igor Tsigelny, Jerry Greenberg, Mark Miller, Valentina Kouznetsova

Potential SARS-CoV-2 Nonstructural Protein 15 (NSP15) Inhibitors: Repurposing FDA-Approved Drugs

10.26434/chemrxiv-2021-ht9sx

Posted

Aug 11, 2021

Kah-Meng Yam, Yongjie Zhang, Na Guo, Hui Deng, Chun Zhang

Two-dimensional Graphitic Metal Carbides: A New Class of Atomically Thin Carbon-based Crystals

10.26434/chemrxiv-2021-mk3r6

Posted

Aug 11, 2021

Earth, Space, and Environmental Chemistry

Ana Jocic, Stefan Breitenbach, Danica Bajuk-Bogdanović, Igor Pašti, Christoph Unterweger, Christian Fürst, Tamara Lazarević-Pašti

Viscose-derived activated carbons fibers as highly efficient adsorbents for dimethoate removal from water

10.26434/chemrxiv-2021-s1dtc

Posted

Aug 11, 2021

Lokpati Mishra, Tusar Bandyopadhyay

Unbinding of hACE2 and Inhibitors from the Receptor Binding Domain of SARS-CoV-2 Spike Protein

10.26434/chemrxiv-2021-8ct2v

Posted

Aug 11, 2021

Stefan Weber, Daniel Zobernig, Berthold Stöger, Luis Veiros, Karl Kirchner

Hydroboration of terminal alkenes and trans-1,2-diboration of terminal alkynes catalyzed by a Mn(I) alkyl complex

10.26434/chemrxiv-2021-vcbs9

Posted

Aug 11, 2021

Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

10.26434/chemrxiv-2021-590p0

Posted

Aug 11, 2021

Shao-Chi Lee, Che-Ming Hsu, Hsin Kao, Li-Yun Li, Zong-Nan Tsai, Yong-Ting Tsao, Yu-Ling Hsu, Shinje Miñoza, Cheng-chau Chiu, Hsuan-Hung Liao

Studies on the Synthesis of Perfluoroaryl Sulfides and their Application in Desulfurative Nickel-Catalyzed Reductive Cross-Coupling

10.26434/chemrxiv-2021-fdd2c

Posted

Aug 11, 2021

Darrell Gregory, Collin Britten, Keisha Walters, Ömer Özgür Çapraz

Investigating the Impact of Solid-Electrolyte Interface on Dendrite Formation: A Case Study Based on Zinc Metal Electrodes

10.26434/chemrxiv-2021-wpjjk

Posted

Aug 11, 2021

Felicitas Jansen, Philipp Schuster, Markus Lamla, Christian Trautwein, Alexander Kühne

Biodegradable Polyimidazole Particles as Contrast Agents produced by Direct Arylation Polymerization

10.26434/chemrxiv-2021-qt38v

Posted

Aug 11, 2021

Resonantly-Enhanced Difference-Frequency Generation in the Core X-ray Absorption of Molecules

Carles Serrat

10.26434/chemrxiv-2021-snbn0

Posted

Aug 11, 2021

Maria Luisa Faquetti, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden

Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection.

10.26434/chemrxiv-2021-p56dh

Posted

Aug 11, 2021

Daniel Zell, Cian Kingston, Janis Jermaks, Sleight Smith, Natalie Seeger, Jana Wassmer, Lauren Sirois, Chong Han, Haiming Zhang, Matthew Sigman, Francis Gosselin

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

10.26434/chemrxiv-2021-sb0fn

Posted

Aug 11, 2021

Nicholas Randell, Renaud Miclette Lamarche, Francesco Tintori, Roman Chernikov, Gregory Welch, Simon Trudel

Photodeposited polyamorphous CuOx hole-transport layers in organic photovoltaics

10.26434/chemrxiv-2021-25t0l

Posted

Aug 11, 2021

Jack G. Haggett, Gun Su Han, Angela R. Moser, Dylan Domaille

Diazaborines Resist H2O2-Mediated Oxidation But React Rapidly with Peroxynitrite in Aqueous Buffer

10.26434/chemrxiv-2021-l9zsv

Posted

Aug 11, 2021

Deb Ranjan Banerjee, Abhisek Jana, Tarun Roy, Sarbajit Layek, Subhash Ghosal

Computational investigation on natural quinazoline alkaloids as potential inhibitors of the main protease (Mpro) of SARS_CoV_2

10.26434/chemrxiv-2021-4bkvh

Posted

Aug 12, 2021

Christian Bengs, Laurynas Dagys, Gamal Moustafa, James Whipham, Mohamed Sabba, Alexey Kiryutin, Konstantin Ivanov, Malcolm Levitt

Nuclear Singlet Relaxation by Chemical Exchange

10.26434/chemrxiv-2021-vlbbj

Posted

Aug 12, 2021

Olivia Cracchiolo, Dean Edun, Vincent Betti, Jacob Goldberg, Arnaldo Serrano

Cross-⍺/β Polymorphism of PSMα3 Fibrils

10.26434/chemrxiv-2021-3bllg-v3

Posted

Aug 12, 2021

Xinhai Zhang, Jun Zhao, Kai Liu, Guangfeng Li, Dong Zhao, Zhaoming Zhao, Junjun Wan, Xue Yang, Ruixue Bai, Yongming Wang, Wei Zhang, Xuzhou Yan

Weldable and Closed-loop Recyclable Monolithic Dynamic Covalent Polymer Aerogels

10.26434/chemrxiv-2021-gxp40-v2

Posted

Aug 12, 2021

Andrew Farrell, Mario González Jiménez, Nikita Tukachev, David A. Turton, Ben A. Russell, Sarah Guinane, Hans Martin Senn, Klaas Wynne

Characterisation of the Boson Peak from the Glass into the Liquid

10.26434/chemrxiv-2021-24dct-v2

Posted

Aug 12, 2021

Bing-Yu Li, Lauren Voets, Ruben Van Lommel, Fien Hoppenbrouwers, Mercedes Alonso, Steven H. L. Verhelst, Wim M. De Borggraeve, Joachim Demaerel

SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates

10.26434/chemrxiv-2021-8wr8x

Posted

Aug 12, 2021

Deping Hu, Jiawei Peng, Lipeng Chen, Maxim Gelin, Zhenggang Lan

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

10.26434/chemrxiv-2021-97fr1

Posted

Aug 12, 2021

Jiayi Cen, Ioanna Pallikara, Jonathan Skelton

Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

10.26434/chemrxiv-2021-8487n

Posted

Aug 12, 2021

Sourabh Kumar, Felix Zeller, Tim Stauch

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

10.26434/chemrxiv-2021-kvnw6

Posted

Aug 12, 2021

Chunlin Xu, Chuang Yao, Shaohui Zheng

Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: A study with multiscale simulations

10.26434/chemrxiv-2021-hrmlj

Posted

Aug 12, 2021

Foad Tehrani, Khaleel Assaf, Robert Hein, Thomas Nugent, Werner Nau

Supramolecular Catalysis of a Catalysis-Resistant Diels-Alder Reaction: Rapid Dimerization of Cyclopentadiene inside Cucurbit[7]uril

10.26434/chemrxiv-2021-k8b06

Posted

Aug 12, 2021

Andrew J. Greener, Patrycja Ubysz, Will Owens-Ward, George Smith, Adrian C. Whitwood, Michael J. James

Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides

10.26434/chemrxiv-2021-szmqs

Posted

Aug 12, 2021

Dariusz Mitoraj, Igor Krivtsov, Chunyu Li, Ashwene Rajagopal, Changbin Im, Christiane Adler, Kerstin Köble, Olena Khainakova, Julian Hniopek, Christof Neumann, Andrey Turchanin, Ivan da Silva, Michael Schmitt, Robert Leiter, Tibor Lehnert, Jürgen Popp, Ute Kaiser, Timo Jacob, Carsten Streb, Benjamin Dietzek, Radim Beranek

A Study in Red: The Overlooked Role of Azo-Moieties in Polymeric Carbon Nitride Photocatalysts with Strongly Extended Optical Absorption

10.26434/chemrxiv-2021-ffx98

Posted

Aug 12, 2021

Rohan Hudson, Alexandra Stuart, Jessica de la Perrelle, David Huang, Tak W. Kee

Nanoparticle–Size–Dependent Singlet Fission and Exciton Dynamics in Amorphous TIPS-Pentacene

10.26434/chemrxiv-2021-rznlz

Posted

Aug 12, 2021

Rachelle M. Choueiri, Stephen W. Tatarchuk, Anna Klinkova, Leanne D. Chen

Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, and Nitrate on 𝛽-Ni(OH)2 from First-Principles Simulations

10.26434/chemrxiv-2021-7z76q

Posted

Aug 12, 2021

Miao Wang, Jinglan Wen, Yahao Huang, Peng Hu

Selective degradation of styrene-contained plastics catalyzed by iron under visible light

10.26434/chemrxiv-2021-mczbs

Posted

Aug 12, 2021

Suneela Pyreddy, Arpita Poddar, Francesco Carraro, Shakil Ahmed Polash, Chaitali Dekiwadia, Zeyad Nasa, Srinivasa Reddy Telukutla, Paolo Falcaro, Ravi Shukla

ZIF-C as non-viral delivery system for CRISPR/Cas9 mediated hTERT knockdown in cancer cells

10.26434/chemrxiv-2021-d3dr8

Posted

Aug 12, 2021

Andreas S. Schulz, Cornelis A. M. Harteveld, G. Julius Vancso, Jurriaan Huskens, Peter Cloetens, Willem L. Vos

Targeted positioning of quantum dots inside 3D silicon photonic crystals revealed by synchrotron X-ray fluorescence tomography

10.26434/chemrxiv-2021-sbpbk

Posted

Aug 12, 2021

Hyunseok Kim, Jiayu Zhao, Jinhye Bae, Liana M. Klivansky, Eric Dailing, Yi Liu, John R. Cappiello, K. Barry Sharpless, Peng Wu

Chain-Growth SuFEx Polycondensation: Molecular Weight Control and Synthesis of Degradable Polysulfates

10.26434/chemrxiv-2021-3qs25-v2

Posted

Aug 12, 2021

Takashi Niwa, Yuta Uetake, Motoyuki Isoda, Tadashi Takimoto, Miki Nakaoka, Daisuke Hashizume, Hidehiro Sakurai, Takamitsu Hosoya

Lewis acid-mediated Suzuki–Miyaura Cross-Coupling Reaction

10.26434/chemrxiv-2021-kmfr5-v3

Posted

Aug 13, 2021

Maria Khrenova, Fedor Mulashkin, Alexander Nemukhin

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

10.26434/chemrxiv-2021-b1rdn

Posted

Aug 13, 2021

Earth, Space, and Environmental Chemistry

Rebecca Tanzer-Gruener, Liam Dugan, Mark Bier, Allen Robinson, Albert Presto

Watching Paint Dry: I/VOC Emissions from Architectural Coatings and their Impact on SOA Formation

10.26434/chemrxiv-2021-dff7z

Posted

Aug 13, 2021

Alex Squires, Jacob M. Dean, Benjamin J. Morgan

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

10.26434/chemrxiv-2021-hzrls

Posted

Aug 13, 2021

Tobias Gensch, Sleight Smith, Thomas Colacot, Yam Timsina, Guolin Xu, Ben Glasspoole, Matthew Sigman

Design and Application of a Screening Set for Monophosphine Lig-ands in Metal Catalysis

10.26434/chemrxiv-2021-fgm7v

Posted

Aug 13, 2021

A Unified Strategy to Access Trans-Syn-Fused Drimane Meroterpe-noids: Chemoenzymatic Total Syntheses of Polysin, N-Acetyl-Polyveoline and the Chrodrimanins

Fuzhuo Li, Hans Renata

10.26434/chemrxiv-2021-2s4hl

Posted

Aug 13, 2021

Xia Wang, Nvdan Hu, Wenlong Kong, Baoan Song, Shengkun Li

Facile and Divergent Optimization of Chromazonarol Enabled the Identification of Simplified Drimane Meroterpenoids as Novel Pharmaceutical Leads

10.26434/chemrxiv-2021-6rqb2

Posted

Aug 13, 2021

Weiming Jiang, Ping Wang, Ken-ichi Otake, Susumu Kitagawa, Yasuto Noda, Kazuyuki Takeda, Kiyonori Takegoshi

Host-Guest Interactions in C2H2/CO2 Discriminative Covalent Organic Framework Probed by Solid-State NMR

10.26434/chemrxiv-2021-1drg9

Posted

Aug 13, 2021

Nickolas Gantzler, Adrian Henle, Praveen Thallapally, Xiaoli Fern, Cory Simon

Non-injective gas sensor arrays: identifying undetectable composition changes

10.26434/chemrxiv-2021-d8f3f-v2

Posted

Aug 16, 2021

Carson Mize, Sara Isbill, Sharani Roy

Insight into subsurface adsorption derived from a lattice-gas model of atomic oxygen on Ag(111)

10.26434/chemrxiv-2021-kc81w-v2

Posted

Aug 16, 2021

Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode

Controlled aggregation properties of modified single amino acids

10.26434/chemrxiv-2021-p8gds

Posted

Aug 16, 2021

Bartłomiej Kryszak, Konrad Szustakiewicz, Paulina Dzienny, Adam Junka, Justyna Paleczny, Patrycja Szymczyk-Ziółkowska, Viktoria Hoppe, Michał Grzymajło, Arkadiusz Antończak

‘Cookies on a tray’: Superselective Hierarchical Microstructured Poly(L-lactide) Surface As a Decoy For Cells

10.26434/chemrxiv-2021-c3zxp

Posted

Aug 16, 2021

Rakesh Puthenkalathil, Bernd Ensing

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

10.26434/chemrxiv-2021-f2r25

Posted

Aug 16, 2021

Joseph Zurakowski, Brady Austen, Maeve Dufour, David Nelson, Marcus Drover

Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

10.26434/chemrxiv-2021-t8p0f

Posted

Aug 16, 2021

Dominique M. Brager, Aaron D. Nicholas, Mark H. Schofield, Christopher L. Cahill

Pb-oxo Interactions in Uranyl Hybrid Materials: a Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties

10.26434/chemrxiv-2021-d1f05

Posted

Aug 16, 2021

Pablo Ricardo Arantes, Marcelo Depólo Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun

Making it rain: cloud-based molecular simulations for everyone

10.26434/chemrxiv-2021-9f2m5

Posted

Aug 16, 2021

Yi Yu, Yi-Min Jiang, Shao-Fen Wu, Zhaojiang Shi, Jin-Nan Wu, Yaofeng Yuan, Ke-Yin Ye

Electrochemistry Enabled Selective Vicinal Fluorosulfenylation and Fluorosulfoxidation of Alkenes

10.26434/chemrxiv-2021-bpgxh

Posted

Aug 16, 2021

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti

Choosing the right molecular machine learning potential

10.26434/chemrxiv-2021-txl5t

Posted

Aug 16, 2021

Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu

Natural reaction orbitals

10.26434/chemrxiv-2021-l5pck

Posted

Aug 16, 2021

Jianguo liu, Jiangmin Sun, Shanshan Lin, Longlong Ma

Graphene Encapsulated Ni@N/C Catalyst for Highly Selec- tive Semi-hydrogenation of Terminal Alkynes

10.26434/chemrxiv-2021-c3kcp

Posted

Aug 16, 2021

Sallye Gathmann, M. Alexander Ardagh, Paul Dauenhauer

Catalytic Resonance Theory: Negative Dynamic Surfaces for Programmable Catalysts

10.26434/chemrxiv-2021-swdld

Posted

Aug 17, 2021

David Chen, Chenbiao Xu, Timothy Minton

Effect of Silicone Coating on Atomic Oxygen Reactivity with Carbon Fiber Preform and Phenolic Impregnated Carbon Ablator

10.26434/chemrxiv-2021-bqtm9

Posted

Aug 17, 2021

Lijuan Yu, Duncan Cullen, Mahbod Morshedi, Michelle Coote, Nicholas White

Room temperature hydrolysis of benzamidines and benzamidiniums in weakly basic water

10.26434/chemrxiv-2021-rw953

Posted

Aug 17, 2021

Marco Beaumont, Blaise L. Tardy, Guillermo Reyes, Tetyana V. Koso, Elisabeth Schaubmayr, Paul Jusner, Alistair W. T. King, RAYMOND DAGASTINE, Antje Potthast, Orlando J. Rojas, Thomas Rosenau

Assembling Native Elementary Cellulose Nanofibrils via a Reversible and Regioselective Surface Functionalization

10.26434/chemrxiv-2021-3qhbh-v3

Posted

Aug 17, 2021

Molly Lightowler, Shuting Li, Xiao Ou, Xiaodong Zou, Ming Lu, Hongyi Xu

A 47-year-old misunderstanding: Indomethacin Polymorph δ revealed to be two plastically bendable crystal forms by 3D electron diffraction

10.26434/chemrxiv-2021-s9fhf

Posted

Aug 17, 2021

Péter Fehér, Ádám Madarász, András Stirling

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

10.26434/chemrxiv-2021-dptv4-v2

Posted

Aug 17, 2021

Jiajun Ren, Yuanheng Wang, Weitang Li, Tong Jiang, Zhigang Shuai

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

10.26434/chemrxiv-2021-tnngb

Posted

Aug 17, 2021

Tingke Rao, Wangchao Yuan, Nivetha Jeyachandran, Azeem Ghulam Nabi, Devis Di Tommaso, Cristina Giordano

Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion

10.26434/chemrxiv-2021-5prsn

Posted

Aug 17, 2021

Mowei Zhou, Joseph Laureanti, Callum Bell, Mi Kwon, Qingyan Meng, Irina Novikova, Dennis Thomas, Carrie Nicora, Ryan Sontag, Diana Bedgar, Isabelle O’Bryon, Eric Merkley, Bojana Ginovska, John Cort, Laurence Davin, Norman Lewis

De novo Sequencing and Native Mass Spectrometry Reveals Hetero-Association of Dirigent Protein Homologs and Potential Interacting Proteins in Forsythia × intermedia

10.26434/chemrxiv-2021-s5qp7

Posted

Aug 17, 2021

Mamoru Tobisu, Hayato Fujimoto, Momoka Kusano, Takuya Kodama

Three-Component Coupling of Acyl Fluorides, Silyl Enol Ethers, and Alkynes by P(III)/P(V) Catalysis

10.26434/chemrxiv-2021-dmdhk

Posted

Aug 17, 2021

Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode

Self-assembled Structures Formed by Fmoc modified aliphatic amino acids

10.26434/chemrxiv-2021-2930x

Posted

Aug 17, 2021

Padmika Wadanambi, Uthpali Mannapperuma, Nimanthi Jayathilaka

Molecular docking and ADMET based study to identify potential phytochemical inhibitors for papain-like protease of SARS-CoV-2

10.26434/chemrxiv-2021-5j78t

Posted

Aug 17, 2021

Dongyang Li, Kushal Panchal, Naveen Kumar Vasudevan, Roozbeh Mafi, Li Xi

Effects of molecular design parameters on plasticizer performance in poly(vinyl chloride): a comprehensive molecular simulation study

10.26434/chemrxiv-2021-4j8z6

Posted

Aug 18, 2021

Chemical Education

Organic Lecture: Teaching the Fluidity of Covalent Bonds

Douglass Taber

10.26434/chemrxiv-2021-2vwc1

Posted

Aug 18, 2021

Ratul Bhowmik, Ranajit Nath, Ratna Roy

Screening Of Zinc Database Against Streptococcal Cysteine Protease Enzyme For Identification Of Novel Group A Streptococcus Inhibitors

10.26434/chemrxiv-2021-jwlbz

Posted

Aug 18, 2021

Zhenpei Zhou, Maximilian Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

10.26434/chemrxiv-2021-1w08t

Posted

Aug 18, 2021

Margarita Shepelenko, Anna Hirsch, Neta Varsano, Lia Addadi, Leeor Kronik, Leslie Leiserowitz

Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective

10.26434/chemrxiv-2021-qbw1t-v2

Posted

Aug 18, 2021

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Yumiao Ma, Zhaohong Wang

10.26434/chemrxiv-2021-12p4x-v2

Posted

Aug 18, 2021

Joshua M. Carr, Taylor G. Allen, Bryon W. Larson, Iryna G. Davydenko, Raghunath R. Dasari, Stephen Barlow, Seth R. Marder, Obadiah G. Reid, Garry Rumbles

Short and Long-Range Electron Transfer Compete to Determine Free-Charge Yield in Organic Semiconductors

10.26434/chemrxiv-2021-mmvwx-v2

Posted

Aug 18, 2021

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

Iron Catalyzed C-C Single Bond Cleavage of Alcohols

10.26434/chemrxiv-2021-85brt-v2

Posted

Aug 18, 2021

Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John Trant

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

10.26434/chemrxiv-2021-2h7x5

Posted

Aug 19, 2021

Yu-Chuan Chien, Daniel Brandell, Matthew J. Lacey

Towards reliable three-electrode cells for lithium–sulfur batteries

10.26434/chemrxiv-2021-gznvz

Posted

Aug 19, 2021

Jayanta Kumar Ray, Suvendu Dhara

Synthesis of Phenanthridine by Palladium Catalyzed Suzuki Coupling and Condensation Reaction

10.26434/chemrxiv-2021-vcj33

Posted

Aug 19, 2021

Pawel Dydio, Lukas Veth, Hanusch Grab, Sebastian Martinez, Cyril Antheaume

Transfer C-H Borylation of Alkenes under Rh(I)-Catalysis: In-sight into the Mechanism, Selectivity-Control & Synthetic Capacity

10.26434/chemrxiv-2021-0qqwv

Posted

Aug 19, 2021

David M. Sanchez, Umberto Raucci, Todd J. Martínez

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

10.26434/chemrxiv-2021-g8vm4

Posted

Aug 19, 2021

Soumen Sinhababu, Maxim Radzhabov, Neal Mankad

Cooperative C-O Bond Activation by a Heterobinuclear Al-Fe Complex Operating by a Radical Pair Mechanism

10.26434/chemrxiv-2021-xt242

Posted

Aug 19, 2021

Yasmine S. Zubi, Kosuke Seki, Ying Li, Andrew Hunt, Bingqing Liu, Benoît Roux, Michael C. Jewett, Jared C. Lewis

Metal-Responsive Regulation of Enzyme Catalysis using Genetically Encoded Chemical Switches

10.26434/chemrxiv-2021-9ql74

Posted

Aug 19, 2021

phil baran, Michał Ociepa, Kyle Knouse, David He, Julien Vantourout, Dillon Flood, Natalia Padial, Jason Chen, Brittany Sanchez, Emily Sturgell, Bin Zheng, Shenjie Qiu, Michael Schmidt, Martin Eastgate

Mild and Chemoselective Phosphorylation of Alcohols Using a PSI-Reagent

10.26434/chemrxiv-2021-4ksng

Posted

Aug 19, 2021

Nonlinear Correlation between Reduced Mass and Computed Activation Energy

Masatoshi Kawashima

10.26434/chemrxiv-2021-h2110

Posted

Aug 19, 2021

Tianyu Huang, Dongdong Zhang, Ge Zhan, Qi Wang, Guomeng Li, Xiangchen Hong, Ziyang Liu, Lian Duan

Boosting the Efficiency and Stability of Blue TADF Emitters by Deuteration

10.26434/chemrxiv-2021-hrlf1

Posted

Aug 19, 2021

Peihong Xiao, Zipeng Shen, Deliang Wang, Yinzhen Pan, Ying Li, Junyi Gong, Lei Wang, Dong Wang, Ben Zhong Tang

Precise Molecular Engineering of Type I Photosensitizers with Near-Infrared Aggregation-Induced Emission for Image-Guided Photodynamic Killing of Multidrug-Resistant Bacteria

10.26434/chemrxiv-2021-ltlpw

Posted

Aug 19, 2021

Patrick Kimber, Pooja Goddard, Iain Wright, Felix Plasser

The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores

10.26434/chemrxiv-2021-b3jfg

Posted

Aug 19, 2021

Seyma Alcicek, Piotr Put, Danila Barskiy, Vladimir Kontul, Szymon Pustelny

Zero-field J-Spectroscopy of Urea: Spin-Topology Engineering by Chemical-Exchange

10.26434/chemrxiv-2021-9mjvp

Posted

Aug 19, 2021

Pia Winterwerber, Colette J. Whitfield, David Y. W. Ng, Tanja Weil

Multi-Wavelength Photopolymerization of Stable Poly(Catecholamines)-DNA Origami Nanostructures

10.26434/chemrxiv-2021-dvkpb

Posted

Aug 19, 2021

Luis Martínez-Crespo, Lau Halgreen, Márcio Soares, Igor Marques, Vítor Félix, Hennie Valkenier

Hydrazones in anion transporters: The detrimental effect of a second binding site

10.26434/chemrxiv-2021-18gpl-v2

Posted

Aug 19, 2021

Ioanna Pallikara, Jonathan Skelton

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

10.26434/chemrxiv-2021-4gc5v-v3

Posted

Aug 19, 2021

Alasdair Cooper, Megan Greaves, William Donohoe, Paul Burton, Thomas Ronson, Alan Kennedy, David Nelson

Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

10.26434/chemrxiv-2021-0l4lq

Posted

Aug 19, 2021

Fabio Urbina, Kushal Batra, Kevin Luebke, Jason White, Daniel Matsiev, Lori Olson, Jeremiah Malerich, Maggie Hupcey, Peter Madrid, Sean Ekins

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra

10.26434/chemrxiv-2021-cpxh9

Posted

Aug 19, 2021

Adrien Sthoer, Sanghamitra Sengupta, Ellen Adams, Robert Corkery, Heather Allen, Eric Tyrode

La3+ and Y3+ interactions with the carboxylic acid moiety at the liquid/vapour interface: identification of binding complexes, charge reversal, and detection limits.

10.26434/chemrxiv-2021-28p74

Posted

Aug 19, 2021

Rai Silva, Humberto Freitas, Njogu Kimani, Cleydson Santos, Samuel Silva da Pita

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

10.26434/chemrxiv-2021-4j0f0

Posted

Aug 19, 2021

Benjamin Wigman, Woojin Lee, Wenjing Wei, Ken Houk, Hosea Nelson

Electrochemical Fluorination of Vinyl Boronates Through Donor-Stabilized Vinyl Carbocation Intermediates

10.26434/chemrxiv-2021-j5lrx

Posted

Aug 19, 2021

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

10.26434/chemrxiv-2021-51bwf

Posted

Aug 19, 2021

Agriculture and Food Chemistry

Holger Hoffmann, Lars Andernach, Clemens Kanzler, Franziska S. Hanschen

Novel transformation products from the glucosinolate breakdown products isothiocyanates and thioglucose formed during cooking

10.26434/chemrxiv-2021-cvvgp

Posted

Aug 19, 2021

Lars Herrmann, Ivan Yaremenko, Aysun Çapcı, Julia Struwe, Jan Hodek, Yulia Belyakova, Peter Radulov, Grigoriy Stepanov, Jan Weber, Alexander Terent'ev, Lutz Ackermann, Svetlana Tsogoeva

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

10.26434/chemrxiv-2021-qlk08

Posted

Aug 19, 2021

National Institutes of Health (NIH) Workshop on Reaction Informatics

Wendy Warr

10.26434/chemrxiv-2021-x5sj7

Posted

Aug 19, 2021

MD. Ashiqur Rahman, Rumana Akter Rumi

In-Silico Structural prediction and functional annotation of uncharacterized protein Q7TLC7 (Y14_SARS) presence in SARS-COV2

10.26434/chemrxiv-2021-phwsx

Posted

Aug 20, 2021

Ji Liu, Hongliang Lu, David Wei Zhang, Michael Nolan

Self-limiting Nitrogen/Hydrogen Plasma Radical Chemistry in Plasma-Enhanced Atomic Layer Deposition of Cobalt

10.26434/chemrxiv-2021-bnmmn

Posted

Aug 20, 2021

Björn Siekmeyer, Dennis Lübken, Kevin Bajerke, Markus Kalesse

Bioinspired Total Synthesis of (±)-Antroalbocin A enabled by a Photochemical 1,3-Acyl Shift

10.26434/chemrxiv-2021-3pd4x

Posted

Aug 20, 2021

Lukas Friederici, Eric Schneider, Gaëtan Burnens, Thorsten Streibel, Pierre Giusti, Christopher Paul Rüger, Ralf Zimmermann

Comprehensive chemical description of pyrolysis chars from low-density polyethylene (LDPE) by thermal analysis hyphenated to different mass spectrometric approaches

10.26434/chemrxiv-2021-2tsd1-v2

Posted

Aug 20, 2021

Vijay Thakur, Munish Chandel

Sustainability assessment of biodiesel produced from Jatropha curcas using life cycle assessment approach

10.26434/chemrxiv-2021-j9v6d

Posted

Aug 20, 2021

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

10.26434/chemrxiv-2021-57sv1-v2

Posted

Aug 20, 2021

Qiang Wen, Maria Chiara di Gregorio, Linda J. W. Shimon, Eugeny V. Alexandrov, Davide M. Proserpio, Milko E. van der Boom, Michal Lahav

Chiral Motifs in Interpenetrated Metal-Organic Frameworks Formed from Achiral Tetrahedral Ligands

10.26434/chemrxiv-2021-bf301

Posted

Aug 20, 2021

Benjamin Klemm, Reece Lewis, Irene Piergentili, Rienk Eelkema

Temporally programmed polymer - solvent interactions using a chemical reaction network

10.26434/chemrxiv-2021-jh5jm

Posted

Aug 20, 2021

Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

10.26434/chemrxiv-2021-q3wng

Posted

Aug 20, 2021

Jason Dutton, Jack Clegg, David Wilson, Tiffany Poynder, Aseel Bakro, Lachlan Sharp-Bucknall

Lewis acid activation of Weiss’ Reagents ([PhI(Pyr)2]2+) with boranes and isolation of [PhI(4-DMAP)]2+

10.26434/chemrxiv-2021-rlc37

Posted

Aug 20, 2021

Rosalyn Falconer, Keelan Byrne, Gary Nichol, Tobias Krämer, Michael Cowley

Reversible Dissociation of a Dialumene

10.26434/chemrxiv-2021-6443s

Posted

Aug 23, 2021

Reyhaneh Toufanian, Xingjian Zhong, Joshua Kays, Alexander Saeboe, Allison Dennis

Correlating ZnSe Quantum Dot Absorption with Particle Size and Concentration

10.26434/chemrxiv-2021-m8kbg-v4

Posted

Aug 23, 2021

Akshansh Mishra, Eyob Meseele Sefene, Assefa Asmare Tsegaw

Process parameter optimization of 6061AA Friction Stir Welded Joints using Supervised Machine Learning Regression-based Algorithms

10.26434/chemrxiv-2021-hh7nn

Posted

Aug 23, 2021

Alexis Fenton, Jr., Fikile Brushett

Using voltammetry augmented with physics-based modeling and Bayesian hypothesis testing to identify analytes in electrolyte solutions

10.26434/chemrxiv-2021-nfp3b-v3

Posted

Aug 23, 2021

Timothy Siegler, Wiley Dunlap-Shohl, Yuhuan Meng, Wylie Kau, Preetham Sunkari, Chang-En Tsai, Zachary Armstrong, Yu-Chia Chen, David Beck, Marina Meila, Hugh Hillhouse

Water-Accelerated Photo-oxidation of CH3NH3PbI3 Perovskite: Mechanism, rate orders, and rate constants

10.26434/chemrxiv-2021-30ggh-v2

Posted

Aug 23, 2021

Daniel Back, Brenda Shaffer, Joyce Loper, Benjamin Philmus

Untargeted identification of alkyne containing natural products using ruthenium catalyzed azide alkyne cycloaddition reactions coupled to LC-MS/MS.

10.26434/chemrxiv-2021-hwwr6-v3

Posted

Aug 23, 2021

Julio Lloret-Fillol, Carla Casadevall, David Pascual, Jordi Aragón, Arnau Call, Alicia Casitas, Irene Casademont-Reig

Light-Driven Reduction of Aromatic Olefins in Aqueous Media Catalysed by Aminopyridine Cobalt Complexes.

10.26434/chemrxiv-2021-3hs3t

Posted

Aug 23, 2021

Debanshu Banerjee, Taylor D. Sparks

Comparing Transfer Learning to Feature Optimization in Microstructure Classification

10.26434/chemrxiv-2021-4t24p-v2

Posted

Aug 23, 2021

Spyridon Divanis, Adrian Frandsen, Tugce Kutlusoy, Jan Rossmeisl

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

10.26434/chemrxiv-2021-pfdcx-v2

Posted

Aug 23, 2021

Mikkel Juelsholt, Andy Sode Anker, Troels Lindahl Christiansen, Mads Ry Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Kirsten Marie Ørnsbjerg Jensen

Size-induced amorphous structure in tungsten oxide nanoparticles

10.26434/chemrxiv-2021-4xtg9

Posted

Aug 23, 2021

Lauren McRae, Rebecca Radomsky, Jacob Pawlik, Daniel Druffel, Jack Sundberg, Matthew Lanetti, Carrie Donley, Kelly White, Scott Warren

Design of semiconducting electrides via electron-metal hybridization: the case of Sc2C

10.26434/chemrxiv-2021-t1b6t

Posted

Aug 23, 2021

Christian J. Imperiale, Philippe B. Green, Minhal Hasham, Mark W.B. Wilson

Ultra-small PbS nanocrystals as sensitizers for red-to-blue triplet-fusion upconversion

10.26434/chemrxiv-2021-3qdkh

Posted

Aug 23, 2021

Tyler Doyon, Prasanth Kumar, Sierra Thien, Maeve Kim, Abigail Stitgen, Abbigail Greiger, Cormac Madigan, Patrick Willoughby, Andrew Buller

Scalable and selective β-hydroxy-α-amino acid synthesis catalyzed by promiscuous L-threonine transaldolase ObiH

10.26434/chemrxiv-2021-j0ttp

Posted

Aug 23, 2021

Koen Vercruysse, Venise Govan

The yellow and the black of synthetic melanins

10.26434/chemrxiv-2021-h9dks

Posted

Aug 23, 2021

Carla Obradors, Benjamin Mitschke, Miles H. Aukland, Markus Leutzsch, Oleg Grossmann, Sebastian Brunen, Sebastian A. Schwengers, Benjamin List

Direct and Catalytic C-Glycosylation of Arenes: Expeditious Synthesis of the Remdesivir Nucleoside

10.26434/chemrxiv-2021-889ms

Posted

Aug 23, 2021

Deseree Reid, James Rohrbough, Marius Kostelic, Michael Marty

Investigating Antimicrobial Peptide-Membrane Interactions Using Fast Photochemical Oxidation of Peptides in Nanodiscs

10.26434/chemrxiv-2021-m6mjj

Posted

Aug 23, 2021

Matthew Drummer, Ksenija Glusac, Lin Chen, Xiaosong Li, Amy Cordones, Andrew Valentine, Brian Phelan, Nikita Gupta, Ravindra Weerasooriya

Long-lived Excited State in a Solubilized Graphene Nanoribbon

10.26434/chemrxiv-2021-1km1q

Posted

Aug 23, 2021

Carlos Lodeiro, Silvia Nuti, Carlos Fernández-Lodeiro, Javier Fernández-Lodeiro, Adrián Fernández-Lodeiro, Jorge Perez-Juste, Isabel Pastoriza Santos, Alec P. LaGrow, Olivier Schraidt, José Luis Capelo-Martínez

Polyallylamine assisted synthesis of 3D branched AuNPs with plasmon tunability in the vis-NIR region modification.

10.26434/chemrxiv-2021-6jwm9

Posted

Aug 23, 2021

Michael Toriyama, Madison Brod, G Jeffrey Snyder

Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg2Si

10.26434/chemrxiv-2021-729bm

Posted

Aug 23, 2021

Sayoni Ray, Chao-Hsiung Hsu, Zhao Li, Fang-Chu Lin, Yung-Ya Lin

High-contrast Background-free Magnetic Resonance Molecular Imaging

10.26434/chemrxiv-2021-jl06r

Posted

Aug 23, 2021

Zongyu Huang, Ziqi Liu, Xiao Xie, Ruxin Zeng, Zujie Chen, Linghao Kong, Xinyuan Fan, Peng Chen

Bioorthogonal photocatalytic decaging-enabled spatiotemporal proteomics

10.26434/chemrxiv-2021-lsxnx

Posted

Aug 23, 2021

Earth, Space, and Environmental Chemistry

Sharma Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar Ali, Bryan Wong

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

10.26434/chemrxiv-2021-lh8jp

Posted

Aug 23, 2021

Le Minh Thong Pham, Thanh Khoa Phung, Viet Thang Ho

DFT insights into the bonding mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe(110) surface

10.26434/chemrxiv-2021-kzs4c

Posted

Aug 23, 2021

Cara-Lena Nies, Suresh Kondati Natarajan, Michael Nolan

Control of Cu morphology on Ru-passivated and Ru-doped TaN Surfaces – promoting growth of 2D conducting copper for CMOS interconnects

10.26434/chemrxiv-2021-21nr8

Posted

Aug 23, 2021

Pushkar Ghanekar, Siddharth Deshpande, Jeffrey Greeley

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

10.26434/chemrxiv-2021-8fcxm

Posted

Aug 23, 2021

Leonardo Evaristo de Sousa, Larissa dos Santos Born, Pedro Henrique de Oliveira Neto, Piotr de Silva

Triplet-to-Singlet Exciton Transfer in Hyperfluorescent OLED materials

10.26434/chemrxiv-2021-9b9p2

Posted

Aug 23, 2021

Prashant Kumar, Daniel Escudero

A Computational Protocol to Calculate the Phosphorescence Energy of Pt (II) Complexes: Is the lowest triplet excited state always involved in emission? A Comprehensive Benchmark Study

10.26434/chemrxiv-2021-v43pt

Posted

Aug 24, 2021

Darya Votkina, Pavel Petunin, Elena Miliutina, Andrii Trelin, Oleksiy Lyutakov, Vaclav Svorcik, Gérard Audran, Jeffrey Havot, Rashid Valiev, Lenara Valiulina, Jean-Patrick Joly, Olga Guselnikova, Sylvain Marque, Pavel Postnikov

Unveiling the role of chemical and electronic structure in plasmon-assisted homolysis of alkoxyamines

10.26434/chemrxiv-2021-n8ngp

Posted

Aug 24, 2021

Prathamesh Deshpande, Matthew Radue, Prashik Gaikwad, Swapnil Bamane, Sagar Patil, William Pisani, Gregory Odegard

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

10.26434/chemrxiv-2021-7520x-v2

Posted

Aug 24, 2021

Chenghan Li, Gregory A. Voth

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

10.26434/chemrxiv-2021-kcpmn-v2

Posted

Aug 24, 2021

Muhammad Hamid Raza, Roberto Di Chio, Kaveh Movlaee, Patrick Amsalem, Norbert Koch, Nicolae Barsan, Giovanni Neri, Nicola Pinna

On the Role of Heterojunctions of Core-Shell Heterostructures in Gas Sensing

10.26434/chemrxiv-2021-qkjjr-v2

Posted

Aug 24, 2021

Yuan-He Li, Su-Lei Zhang, Bo Xiao, Tian-Yu Sun, Jia-Hua Chen, Yun-Dong Wu, Zhen Yang

Highly Regio-, Enantio-, and Exo-selective Diels–Alder Reactions Enabled by a Bispyrrolidine Diboronate

10.26434/chemrxiv-2021-4jqls

Posted

Aug 24, 2021

Mechelle Bennett, Akhil Jain, Kaitalin Kovacs, Phil Hill, Cameron Alexander, Frankie Rawson

Engineering Bacteria to Control Electron Transport Altering the Synthesis of Non-native Biopolymer

10.26434/chemrxiv-2021-wswfd-v2

Posted

Aug 24, 2021

Sabari Ghosh, Phuong Nguyen Tran, Dan McElheney, Juan Perez, Andy Nguyen

Rapid, modular secondary sphere assembly for enhanced Fe-catalyzed C(sp3)–H oxidation

10.26434/chemrxiv-2021-fnq3h

Posted

Aug 24, 2021

Rosa Catania, Jonathan Machin, Michael Rappolt, Stephen P. Muench, Paul A. Beales, Lars J.C. Jeuken

Detergent-free functionalisation of hybrid vesicles with membrane proteins using SMALPs

10.26434/chemrxiv-2021-vnnnr

Posted

Aug 24, 2021

Thomas Rossi, Conner Dykstra, Tyler Haddock, Rachel Wallick, John Burke, Cecilia Gentle, Gilles Doumy, Anne Marie March, Renske van der Veen

Charge Carrier Screening in Photoexcited Epitaxial Semiconductor Nanorods Revealed by Transient X-ray Absorption Linear Dichroism

10.26434/chemrxiv-2021-xm2lj

Posted

Aug 24, 2021

Daniel Whitaker, Matthew Powner

Prebiotic synthesis of 3′-amino-TNA nucleotide triphosphates

10.26434/chemrxiv-2021-zs5qg

Posted

Aug 24, 2021

Hannah A. Adekale, Amy L. Alessi, Mohammed A. Arsalanuddin, Alexander M. Avak, Daniel R. Buechner, Gregory B. Kharas, Natalie J. Wiser, Sara Rocus, Jason A. Hebblethwaite, Giovanny Sanchez, William Schjerven, Sabrina J. Nagy, Monica Zygula

Synthesis and styrene copolymerization of novel trisubstituted ethylenes: 11. Acetyl, methoxy, and halogen ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2021-k812v-v23

Posted

Aug 25, 2021

Chih-Wei Hsu, Petro Deminskyi, Anton Persson, Matts Karlsson, Henrik Pedersen

On the dynamics in chemical vapor deposition of InN

10.26434/chemrxiv-2021-zkmmk-v2

Posted

Aug 25, 2021

Marius Gaedke, Henrik Hupatz, Felix Witte, Susanne Margot Rupf, Clara Douglas, Hendrik V. Schröder, Lukas Fischer, Moritz Malischewski, Beate Paulus, Christoph A. Schalley

Sequence-sorted redox-switchable hetero[3]rotaxanes

10.26434/chemrxiv-2021-vj7k2-v2

Posted

Aug 25, 2021

phil baran, Samer Gnaim, Adriano Bauer, Hai-Jun Zhang, Longrui Chen, Cara Gannet, Christian Malapit, David Hill, David Vogt, Tianhua Tang, Ryan Daley, Wei Hao, Mathilde Quertenmont, Wesley Beck, Elya Kandahari, Julien Vantourout, Pierre-Georges Echeverria, Hector Abruna, Donna Blackmond, Shelley Minteer, Sarah Reisman, Matthew Sigman

Cobalt-Electrocatalytic Hydrogen Atom Transfer for Functionalization of Unsaturated C–C Bonds

10.26434/chemrxiv-2021-b34zl

Posted

Aug 25, 2021

Bedadyuti Vedvyas Pati, Asit Ghosh, Komal Yadav, Shyam Kumar Banjare, Upakarasamy Lourderaj, Ponneri C. Ravikumar

Palladium-Catalyzed C-C Bond Activation and Regioselective Alkenyla-tion between Cyclopropanol and 1,3-Diyne: One-Step Synthesis of Di-verse Conjugated Enynes

10.26434/chemrxiv-2021-grm27

Posted

Aug 25, 2021

Luca Porcarelli, Preston Sutton, Vera Bocharova, Robert Aguirresarobe, Haijin Zhu, Nicolas Goujon, Jose Leiza, Alexei Sokolov, Maria Forsyth, David Mecerreyes

Single–Ion Conducting Polymer Nanoparticles as Functional Fillers for Solid Electrolytes in Lithium Metal Batteries

10.26434/chemrxiv-2021-tmg9m

Posted

Aug 25, 2021

Jan C. van Hest, Shidong Song, Alexander Mason, Richard Post, Marco de Corato, Rafael Mestre, Amy Yewdall, Shoupeng Cao, Remco van der Hofstad, Samuel Sanchez, Loai Abdelmohsen

Engineering transient dynamics of artificial cells by stochastic distribution of enzymes

10.26434/chemrxiv-2021-02c1d

Posted

Aug 25, 2021

Edward Sisco, Amber Burns, Elizabeth Schneider, Charles R. Miller IV, Laurel Bobka

Comparing Two Seized Drug Workflows for the Analysis of Synthetic Cannabinoids, Cathinones, and Opioids

10.26434/chemrxiv-2021-pcfcs

Posted

Aug 25, 2021

Leoš Valenta, Maximilian Mayländer, Pia Kappeler, Olivier Blacque, Tomáš Šolomek, Sabine Richert, Michal Juríček

Validation of the triplet ground state in a persistent derivative of Clar’s hydrocarbon

10.26434/chemrxiv-2021-gsrtp

Posted

Aug 26, 2021

Bertrand Neyhouse, Kevin Tenny, Yet-Ming Chiang, Fikile Brushett

A microelectrode-based sensor for measuring operando active species concentrations in redox flow cells

10.26434/chemrxiv-2021-snn5p

Posted

Aug 26, 2021

Gregory Gaube, Nahiane Pipaon Fernandez, David Leitch

An evaluation of palladium-based catalysts for the base-free borylation of alkenyl carboxylates

10.26434/chemrxiv-2021-x0h4m-v2

Posted

Aug 26, 2021

Jingru Lu, Sofia Donnecke, Irina Paci, David Leitch

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

10.26434/chemrxiv-2021-qc8vv-v2

Posted

Aug 26, 2021

Rajesh Kumar, Kapil Dev Sayala, Lejla Camdzic, Maxime Siegler, Avichal Vaish, Nicolay Tsarevsky

Heterocyclic Hypervalent Iodine(III) Compounds with Fused Benziodazole and Tetrazole Rings (I-Substituted Tetrazolo[1,5-b][1,2]Benziodazoles)

10.26434/chemrxiv-2021-gsp7q-v2

Posted

Aug 26, 2021

Chemical Engineering and Industrial Chemistry

Vipul Mann, Venkat Venkatasubramanian

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

10.26434/chemrxiv-2021-l755t-v2

Posted

Aug 26, 2021

Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca Wade, Minoux Hervé

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

10.26434/chemrxiv-2021-k5n6s-v2

Posted

Aug 26, 2021

savannah stull, Liangyong Mei, Thomas Gianetti

Red-Light-Induced nPr-DMQA+-Catalyzed [3+2] Cycloaddition of Cyclopropylamines with Alkenes or Alkynes

10.26434/chemrxiv-2021-34c6n

Posted

Aug 26, 2021

John P. Stoppelman, Tracey T. Ng, Paul S. Nerenberg, Lee-Ping Wang

Development and validation of AMBER-FB15-compatible force field parameters for phosphorylated amino acids

10.26434/chemrxiv-2021-90tc6

Posted

Aug 26, 2021

David Hall, Kleitos Stavrou, EImantas Duda, Andrew Danos, Sergey Bagnich, Stuart Warriner, Alexandra Slawin, David Beljonne, Anna Koehler, Andrew Monkman, Yoann Olivier, Eli Zysman-Colman

Diindolocarbazole – Achieving Multiresonant Thermally Activated Delayed Fluorescence Without The Need for Acceptor Units

10.26434/chemrxiv-2021-jkn0b

Posted

Aug 26, 2021

Andre Eckhardt, Martin-Louis Riu, Mengshan Ye, Peter Mueller, Giovanni Bistoni, Christopher Cummins

Taming Phosphorus Mononitride (PN)

10.26434/chemrxiv-2021-zxtmf

Posted

Aug 26, 2021

Xiao Cai, Benjamin J. Stokes

Tert-Butoxide-Mediated Protodeformylation of Tertiary Homobenzaldehydes

10.26434/chemrxiv-2021-q22x8

Posted

Aug 26, 2021

Magnus Pauly, Julia Kroger, Viola Duppel, Corban Murphey, James Cahoon, Bettina Lotsch, Paul Maggard

Unveiling the Complex Configurational Landscape of the Intralayer Cavities in a Crystalline Carbon Nitride

10.26434/chemrxiv-2021-90tq7-v2

Posted

Aug 26, 2021

Miyako Naganuma, Nobumichi Ohoka, Genichiro Tsuji, Haruna Tsujimura, Kenji Matsuno, Takao Inoue, Mikihiko Naito, Yosuke Demizu

Development of chimeric molecules that degrade the estrogen recep-tor using decoy oligonucleotide ligands

10.26434/chemrxiv-2021-0f96d

Posted

Aug 26, 2021

Raven-Kiera M. Cupid, Reese C. Leitao, Josiah D. Stewart, Michael J. Turski, Sara Rocus, William S. Schjerven, Gregory Kharas

Synthesis and styrene copolymerization of some ethyl phenylcyanoacrylates

10.26434/chemrxiv-2021-kkn25

Posted

Aug 26, 2021

Fatmah Mish Ebrahim, Maria Fumanal, Andrzej Gladysiak, Ozge Kadioglu, Kevin Jablonka, Daniele Ongari, Amber Mace, Serhii Shyshkanov, Seryio Saris, Christopher Ireland, Paul Dyson, Kyriakos Stylianou, Berend Smit

Color-tunable and high quantum-yield luminescence from a biomolecule-inspired single species emitter of white light

10.26434/chemrxiv-2021-dg13d

Posted

Aug 27, 2021

Deciphering the mechanism of the Ni-photocatalyzed C‒O cross-coupling reaction using a tridentate pyridinophane ligand

Liviu Mirica, Hanah Na

10.26434/chemrxiv-2021-cwk2r

Posted

Aug 27, 2021

Ido Ben-Shalom, Charles Lin, Brian Radak, Woody Sherman, Michael Gilson

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

10.26434/chemrxiv-2021-mgpfv-v2

Posted

Aug 27, 2021

Katsuya Maruyama, Takashi Ishiyama, Yohei Seki, Kentaro Sakai, Takaya Togo, Kounosuke Oisaki, Motomu Kanai

Protein Modification at Tyrosine with Iminoxyl Radicals

10.26434/chemrxiv-2021-m73zv-v2

Posted

Aug 27, 2021

Evert Dhaene, Philippe F. Smet, Klaartje De Buysser, Jonathan De Roo

Mono-alkyl Phosphinic Acids as Ligands in Nanocrystal Synthesis

10.26434/chemrxiv-2021-0hw9k

Posted

Aug 27, 2021

Ji-Kun Li, Xing-Yu Chen, Yun-Long Guo, Xin-Chang Wang, Andrew C.-H. Sue, Xiao-Yu Cao, Xiao-Ye Wang

B,N-Embedded Double Hetero[7]helicenes with Strong Chiroptical Responses in the Visible Light Region

10.26434/chemrxiv-2021-rmsq8

Posted

Aug 27, 2021

Debarati Bhattacharya, K. R. Shamasundar, Agapi Emmanouilidou

Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

10.26434/chemrxiv-2021-8wsbs-v2

Posted

Aug 27, 2021

Victoria Pfennig, Romina Villella, Julia Nikodemus, Carsten Bolm

Mechanochemical Grignard Reactions with Gaseous CO2 and Sodium Methyl Carbonate

10.26434/chemrxiv-2021-r0xdb

Posted

Aug 27, 2021

Kieran Somers, David Cheung

The amyloidogenic peptide amyloid beta(16-22) displays facet dependent conformation on metal surfaces

10.26434/chemrxiv-2021-sjp4k

Posted

Aug 27, 2021

Jiahua Wang, Manzar Abbas, Junyou Wang, Evan Spruijt

Selective amide bond formation in redox-active coacervate protocells

10.26434/chemrxiv-2021-1zt9k

Posted

Aug 27, 2021

Kelle Hart, Chelsea Thompson, Clay Burger, Dylan Hardwick, Amanda Michaud, Abdul H.M. Al Bulushi, Cole Pridemore, Carson Ward, Jixin Chen

Remote Learning of COVID-19 Kinetic Analysis in a Physical Chemistry Laboratory Class

10.26434/chemrxiv-2021-gsckv

Posted

Aug 27, 2021

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

10.26434/chemrxiv-2021-bqpfn-v2

Posted

Aug 30, 2021

Thomas Auth, Christopher Johannes Stein, Richard A.J. O'Hair, Konrad Koszinowski

Origin of the different reactivity of the high-valent coinage-metal complexes [RCuIIIMe3]− and [RAgIIIMe3]− (R = allyl)

10.26434/chemrxiv-2021-k9msd

Posted

Aug 30, 2021

Michal Avital-Shmilovici, Xiaohe Liu, Thomas Shaler, Andrew Lowenthal, Pauline Bourbon, Janey Snider, Arlyn Tambo-ong, Claire Repellin, Kenya Yniguez, Lidia Sambucetti, Peter Madrid, Nathan Collins

A Mega-High-Throughput Screening Platform for the Discovery of Biologically Relevant Sequence-Defined Non-Natural Polymers

10.26434/chemrxiv-2021-6wxh5-v3

Posted

Aug 30, 2021

Paul Fanara, Vipulan Vigneswaran, Parami Gunasekera, Samantha MacMillan, David Lacy

A Photoswitchable Ru cis-Dihydride Catalyst Accessed through Atypical Metal-Ligand Cooperative H2 Activation: Photo-Enhanced Acceptorless Alcohol Dehydrogenation

10.26434/chemrxiv-2021-b2d13-v2

Posted

Aug 30, 2021

Shunzhou Wan, Agastya Bhati, Alexander Wade, Dario Alfe, Peter Coveney

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

10.26434/chemrxiv-2021-03nrl-v2

Posted

Aug 30, 2021

One-Pot Synthesis of High-Capacity Silicon-Lithium Anodes via On-Copper Growth of a Semi-Conducting, Porous Polymer

Michael J. Bojdys

10.26434/chemrxiv-2021-jmrvw-v3

Posted

Aug 30, 2021

Sophie C. Patrick, Robert Hein, Mohamed Sharafeldin, Xiaoxiong Li, Paul D. Beer, Jason J. Davis

Real-time Voltammetric Anion Sensing Under Flow

10.26434/chemrxiv-2021-2nqwc

Posted

Aug 30, 2021

Nicolas Moitessier, Jessica Plescia, Damien Hedou, Maud Pousse, Anne Labarre, Caroline Dufresne, Anthony Mittermaier

Computer-aided design, synthesis, and biological evaluation of [4.3.0] bicyclic prolyl oligopeptidase and fibroblast activation protein-α dual inhibitors

10.26434/chemrxiv-2021-2x1d1

Posted

Aug 30, 2021

Hatem Titi, Joseph Marrett, Olivier Jobin, Cristina Mottillo, Blaine Fiss, Audrey Moores, Étienne Robert, Robin Rogers, Tomislav Friscic

Metal-organic frameworks induce hypergolic ignition of bulk metals

10.26434/chemrxiv-2021-f4dh4

Posted

Aug 30, 2021

Anindita Adak, Puneeth Koppal

A Facile Transformation of Amino acids into 1,4-dihydropyridines and their Crystallographic Analysis

10.26434/chemrxiv-2021-vpvqq

Posted

Aug 30, 2021

Frederik Søndergaard-Pedersen, Harish Lakhotiya, Martin Bondesgaard, Munkhshur Myekhlai, Tania M. Benedetti, J. Justin Gooding, Richard D. Tilley, Bo B. Iversen

Highly efficient and stable Ru nanoparticle electrocatalyst for the hydrogen evolution reaction in alkaline conditions

10.26434/chemrxiv-2021-2w10h

Posted

Aug 30, 2021

Luis A. Ortiz-Rodríguez, Glesmarie Ortiz-Zayas, Marvin Pollum, Sean J. Hoehn, Steffen Jockusch, Carlos Crespo-Hernández

Intramolecular Charge Transfer in the Azathioprine Prodrug Quenches Intersystem Crossing to the Reactive Triplet State in 6-Mercaptopurine

10.26434/chemrxiv-2021-9mh36

Posted

Aug 30, 2021

Vincent Grenier, Kayli Martinez, Brittany Benlian, Derek Garcia-Almedina, Benjamin Raliski, Steven Boggess, Johnathan Maza, Samantha Yang, Evan Miller

Molecular prosthetics for long-term functional imaging with fluorescent reporters

10.26434/chemrxiv-2021-4lgcl

Posted

Aug 30, 2021

Agriculture and Food Chemistry

Yoji Kato, Akari Higashiyama, Emi Takaoka, Miyu Nishikawa, Shinichi Ikushiro

Food phytochemicals, epigallocatechin gallate and myricetin, covalently bind to the active site of the coronavirus main protease in vitro

10.26434/chemrxiv-2021-1whqp

Posted

Aug 30, 2021

Sara Abuhadba, Miu Tsuji, TOMOYASU MANI, Tatiana Esipova

meso-Antracenyl-BODIPY dyad as a new photocatalyst in ATRA reac-tions

10.26434/chemrxiv-2021-899lq

Posted

Aug 30, 2021

Lauren Heald, Jake Garcia, Scott Sayres

Oxygen Deficiencies in Titanium Oxide Clusters as Models for Bulk Defects

10.26434/chemrxiv-2021-rj9cs

Posted

Aug 30, 2021

Jake White, Paul Trim, Thalia Salagaras, Aaron Long, Peter Psaltis, Johan Verjans, Marten Snel

Effective Carbon Number and Inter-Class Retention Time Conversion Enhances Lipid Identifications in Untargeted Clinical Lipidomics

10.26434/chemrxiv-2021-pls58

Posted

Aug 30, 2021

Aaron Kennedy, Ray DiNardi, Lucy Fillbrook, William Donald, Jonathon Beves

Visible light switching of metallosupramolecular assemblies

10.26434/chemrxiv-2021-rfd1m

Posted

Aug 30, 2021

Bibhuti Bhusan Rath, Mayank Gupta, Jagadese J. Vittal

Multistimuli Responsive Dynamic Effects in a One-Dimensional Coordination Polymer

10.26434/chemrxiv-2021-wq61q

Posted

Aug 30, 2021

Jörn Appeldorn, Simon Lemcke, Thomas Speck, Arash Nikoubashman

Employing artificial neural networks to find reaction coordinates and pathways for self-assembly

10.26434/chemrxiv-2021-9t07w

Posted

Aug 31, 2021

Lukas Hahn, Theresa Zorn, Josef Kehrein, Tobias Kielholz, Anna-Lena Ziegler, Stefan Forster, Benedikt Sochor, Ekaterina S. Lisitsyna, Nikita Durandin, Timo Laaksonen, Vladimir Aseyev, Christoph Sotriffer, Maike Windbergs, Ann-Christin Pöppler, Robert Luxenhofer

Unravelling a novel mechanism in polymer self-assemblies: An order-order transition based on molecular interactions between hydrophilic and hydrophobic polymer blocks

10.26434/chemrxiv-2021-mjd8n-v2

Posted

Aug 31, 2021

Daniel McNaughton, Lauren Macreadie, Philip Alan Gale

Acridinone-based anion transporters

10.26434/chemrxiv-2021-6b4tx-v2

Posted

Aug 31, 2021

Alessandra Serva, Martina Havenith, Simone Pezzotti

The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: size and position effects

10.26434/chemrxiv-2021-h45t2

Posted

Aug 31, 2021

Meng-qian Li, Sen Yao, Xing-yu Li, Fen-fen Du, Hao-ran Shi, Xu-bin Guan, Zhao-shun Zhang

Influence of the Preparation Conditions on the Reaction Performance on Steam Reforming of Methanol in a Cu/Zn/Al model catalyst

10.26434/chemrxiv-2021-tjgfb

Posted

Aug 31, 2021

Kevin Maik Jablonka, Charithea Charalambous, Eva Sanchez Fernandez, Georg Wiechers, Peter Moser, Juliana Monteiro, Berend Smit, Susana Garcia

Deep learning for industrial processes: Forecasting amine emissions from a carbon capture plant

10.26434/chemrxiv-2021-322h5

Posted

Aug 31, 2021

Javier López-Cabrelles, Eugenia Miguel-Casañ, Maria Esteve-Rochina, Eduardo Andres-Garcia, Iñigo Vitórica-Yrezábal, Joaquin Calbo, Guillermo Minguez Espallargas

Multivariate sodalite Zeolitic Imidazolate frameworks: a direct solvent-free synthesis

10.26434/chemrxiv-2021-d7fq2

Posted

Aug 31, 2021

Anargul Tohti, Victoria Lerda, Benjamin J. Stokes

Brønsted Acid-Catalyzed Stereospecific Dearomative Spirocyclization of Benzothiophenyl Analogues of Tertiary cis-β-Benzylstyrenes

10.26434/chemrxiv-2021-7lw6b

Posted

Aug 31, 2021

Soroosh Torabi, Zhuoyun Cai, Jonathan Pham, Christine Trinkle

Hydrophobic surface patterning with soft, wax-infused micro-stamps

10.26434/chemrxiv-2021-fpsxp

Posted

Aug 31, 2021

Edward Sisco, Elizabeth L. Robinson, Rebecca Mead, Charles R. Miller IV

Investigating the Transfer of Drug Particulate onto Evidence Packaging During Routine Case Analysis

10.26434/chemrxiv-2021-2zk2t

Posted

Aug 31, 2021

Noemi Monni, Eduardo Andrés-García, Katia Caamaño, Víctor García-López, Juan Modesto Clemente-Juan, Mónica Giménez-Marqués, Mariangela Oggianu, Enzo Cadoni, Guillermo Mínguez Espallargas, Miguel Clemente-León, Maria Laura Mercuri, Eugenio Coronado

A thermally/chemically robust and easily regenerable anilato-based ultramicroporous 3D MOF for CO2 uptake and separation

10.26434/chemrxiv-2021-36lzf

Posted

Aug 31, 2021

Jules Moutet, David Mills, Md Mubarak Hossain, Thomas L. Gianetti

Increased Performance of an all-Organic Redox Flow Battery model by Nitration of the [4]Helicenium Ion Electrolyte