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Organic Chemistry

Working Paper

Post-Synthetic ‘Click’ Synthesis of RAFT Polymers with Pendant Self-Immolative Triazoles

Timothy Forder, Peter Maschmeyer, Haoxiang Zeng, Derrick Roberts

Posted

Jan 04, 2021

10.26434/chemrxiv.13507446.v1

Organic Chemistry

Working Paper

Green Synthesis: Novel method for Substituted Anilines from its Benzyl Azides

Sudershan Reddy Gondi

Posted

Jan 04, 2021

10.26434/chemrxiv.12967535.v2

Catalysis

Working Paper

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Xiao Li, Lars Grabow

Posted

Jan 04, 2021

10.26434/chemrxiv.13012868.v3

Catalysis

Working Paper

Electrocatalytic O2 Reduction by an Organometallic Pd(III) Complex via a Binuclear Pd(III) Intermediate

Soumalya Sinha, Liviu M. Mirica

Posted

Jan 04, 2021

10.26434/chemrxiv.13508019.v1

Biological and Medicinal Chemistry

Working Paper

Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease

Prashant Kumar, Paulina Dominiak

Posted

Jan 04, 2021

10.26434/chemrxiv.13513161.v1

Catalysis

Working Paper

Enabling in vivo Photocatalytic Activation of Rapid Bioorthogonal Chemistry by Repurposing Si-Rhodamine Fluorophores as Cytocompatible Far-Red Photocatalysts

Chuanqi Wang, He Zhang, Tao Zhang, Xiaoyu Zou, Hui Wang, Julia Rosenberger, Raghu Vannam, William Trout, Xinqiao Jia, Zibo Li, Joseph Fox

Posted

Jan 04, 2021

10.26434/chemrxiv.13513215.v1

Inorganic Chemistry

Working Paper

Exfoliation and Optical Properties of Near-Infrared Fluorescent Silicate Nanosheets

Gabriele Selvaggio, Milan Weitzel, Nazar Oleksiievets, Tabea A. Oswald, Robert Nißler, Ingo Mey, Volker Karius, Jörg Enderlein, Roman Tsukanov, Sebastian Kruss

Posted

Jan 04, 2021

10.26434/chemrxiv.13350728.v1

Theoretical and Computational Chemistry

Working Paper

Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical

Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali

Posted

Jan 04, 2021

10.26434/chemrxiv.13513881.v1

Materials Chemistry

Working Paper

Piezoelectric Organic Crystals Autonomously Recombine and Selfheal Fracture with Precise Order

SUROJIT BHUNIA, Shubham Chandel, Sumanta Kumar Karan, Somnath Dey, Akash Tiwary, SUSOBHAN DAS, Nishkarsh kumar, Rituparno Chowdhury, Saikat Mondal, Amit Mondal, Bhanu Bhusan Khatua, Nirmalya Ghosh, MALLA REDDY CHILLA

Posted

Jan 04, 2021

10.26434/chemrxiv.13514194.v1

Biological and Medicinal Chemistry

Working Paper

Metabolic Engineering Optimizes Bioorthogonal Glycan Labeling in Living Cells

Anna Cioce, Ganka Bineva-Todd, Anthony J. Agbay, Junwon Choi, Thomas M. Wood, Marjoke Debets, William Browne, Holly Douglas, Chloe Roustan, Omur Yilmaz Tastan, Svend Kjaer, Jacob T. Bush, Carolyn Bertozzi, Benjamin Schumann

Posted

Jan 04, 2021

10.26434/chemrxiv.13514365.v1

Materials Science

Working Paper

Toughening Hydrogels Through Force-triggered Chemical Reactions that Lengthen Polymer Strands

Zi Wang, Xu Jun Zheng, Tetsu Ouchi, Tatiana Kouznetsova, Haley Beech, Sarah Av-Ron, Brandon Bowser, Shu Wang, Jeremiah Johnson, Julia Kalow, Bradley Olsen, Jian Ping Gong, Michael Rubinstein, Stephen Craig

Posted

Jan 04, 2021

10.26434/chemrxiv.13514377.v1

Organometallic Chemistry

Working Paper

Synthesis and Reactivity of (N2P2)Ni Complexes Stabilized by a Novel Diphosphonite Pyridinophane Ligand

Kei Fuchigami, Michael B. Watson, Giang N. Tran, Nigam P. Rath, Liviu M. Mirica

Posted

Jan 04, 2021

10.26434/chemrxiv.13514434.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Estimating the Geothermal Electricity Generation Potential of Sedimentary Basins Using genGEO (The Generalizable GEOthermal Techno-Economic Simulator)

Benjamin Adams, Jonathan Ogland-Hand, Jeffrey M. Bielicki, Philipp Schädle, Martin Saar

Posted

Jan 04, 2021

10.26434/chemrxiv.13514440.v1

Materials Science

Working Paper

A Size-Matching Strategy to Differentiate Flexible Conformers for the Discovery of Novel Cages with Twin Cavities

Zhenyu Yang, Chunyang Yu, Lihua Chen, Pan Li, Jiaolong Chen, Kim Jiayi Wu, Qiangyu Zhu, Yuquan Zhao, Xiaoning Liu, Shaodong Zhang

Posted

Jan 04, 2021

10.26434/chemrxiv.13514816.v1

Theoretical and Computational Chemistry

Working Paper

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Yuanyuan Jiang, Jiali Guo, Yjing Liu, Yanzhi Guo, Menglong Li, Xuemei Pu

Posted

Jan 05, 2021

10.26434/chemrxiv.13514903.v1

Biological and Medicinal Chemistry

Working Paper

Mutation Sites Are Distant from Remdesivir Binding Site in Human SARS-CoV-2 RNA-Dependent RNA Polymerase

Kunchur Guruprasad

Posted

Jan 05, 2021

10.26434/chemrxiv.13515116.v1

Materials Science

Working Paper

Revisiting Relaxation Model towards Prediction of Longterm Mechanical Behavior of Semicrystalline Fibers?

Christina Schippers, Thomas Bahners, Larisa Tsarkova, Jochen S. Gutmann, Ernst Cleve

Posted

Jan 05, 2021

10.26434/chemrxiv.13507596.v1

Organic Chemistry

Working Paper

Synthesis of Dipeptides and Ruthenium-Phenanthroline Derivative for Photo Redox Studies

Sudershan Reddy Gondi

Posted

Jan 05, 2021

10.26434/chemrxiv.13489899.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Asymmetric Reductive Cross-Coupling of a-Chloroesters with (Hetero)Aryl Iodides

Travis DeLano, Sara Dibrell, Caitlin Lacker, Adam Pancoast, kelsey poremba, Leah Cleary, Matthew Sigman, Sarah Reisman

Posted

Jan 05, 2021

10.26434/chemrxiv.13474638.v1

Inorganic Chemistry

Working Paper

Direct and Telescopic Mechanochemical Synthesis of Higher-order Organic-Inorganic Hybrid Cocrystals: Tuning Order, Functionality and Size in Cocrystal Design

Zi xuan Ng, Davin Tan, Wei Liang Teo, felix leon, Xiaoyan Shi, Ying Sim, yongxin Li, Rakesh Ganguly, Yanli Zhao, Sharmarke Mohamed, Felipe Garcia

Posted

Jan 05, 2021

10.26434/chemrxiv.13515938.v1

Biological and Medicinal Chemistry

Working Paper

Self-Guiding Polymeric Prodrug Micelles with Two Aggregation-Induced Emission Photosensitizers for Enhanced Chemo-Photodynamic Therapy

Xiaoqing Yi, Jingjing Hu, Jun Dai, Xiaoding Lou, Zujin Zhao, Fan Xia, Ben Zhong Tang

Posted

Jan 05, 2021

10.26434/chemrxiv.13160750.v3

Theoretical and Computational Chemistry

Working Paper

First Principle Investigations of Long-range Magnetic Exchange Interactions via Polyacene Coupler

Prabhleen Kaur, Md. Ehesan Ali

Posted

Jan 05, 2021

10.26434/chemrxiv.12776222.v2

Inorganic Chemistry

Working Paper

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils Zimmermann, Anubhav Jain

Posted

Jan 05, 2021

10.26434/chemrxiv.12508229.v2

Organic Chemistry

Working Paper

The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

Takayuki OHMAE

Posted

Jan 05, 2021

10.26434/chemrxiv.13515980.v1

Energy

Working Paper

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson

Posted

Jan 05, 2021

10.26434/chemrxiv.13515989.v1

Materials Science

Working Paper

Quantifying Nanoparticle Assembly States in Polymer Matrix Through Deep Learning

Eric Qu, Andrew Jimenez, Sanat Kumar, Kai Zhang

Posted

Jan 05, 2021

10.26434/chemrxiv.13516550.v1

Analytical Chemistry

Working Paper

ClipsMS: An Algorithm for Analyzing Internal Fragments Resulting from Top-Down Mass Spectrometry

Carter Lantz, Muhammad A. Zenaidee, Benqian Wei, Zachary Hemminger, Rachel R. Ogorzalek Loo, Joseph Loo

Posted

Jan 05, 2021

10.26434/chemrxiv.13518050.v1

Analytical Chemistry

Working Paper

Evaluation of the Extent of Haptoglobin Glycosylation Using Orthogonal Intact-Mass MS Approaches

Yang Yang, Jake W. Pawlowski, Ian J. Carrick, Igor Kaltashov

Posted

Jan 05, 2021

10.26434/chemrxiv.13518512.v1

Organic Chemistry

Working Paper

Robust and General Procedure for Carbon Isotope Labeling of Linear Urea Derivatives with Carbon Dioxide

Victor Babin, Antoine Sallustrau, Olivier Loreau, Fabien Caillé, Amélie Goudet, Héloïse Cahuzac, Antonio Del Vecchio, Frédéric Taran, Davide Audisio

Posted

Jan 06, 2021

10.26434/chemrxiv.13519091.v1

Analytical Chemistry

Working Paper

Particle-by-Particle in Situ Characterization of the Protein Corona via Real-Time 3D Single Particle Tracking Microscopy

Xiaochen Tan, Kevin Welsher

Posted

Jan 06, 2021

10.26434/chemrxiv.13521332.v1

Catalysis

Working Paper

Switching Between Enantiomers by Combining Chromoselective Photocatalysis and Biocatalysis

Luca Schmermund, Susanne Reischauer, Sarah Bierbaumer, Christoph Winkler, Alba Diaz-Rodriguez, Lee J. Edwards, Selin Kara, Tamara Mielke, Jared Cartwright, Gideon Grogan, Bartholomäus Pieber, Wolfgang Kroutil

Posted

Jan 06, 2021

10.26434/chemrxiv.13521527.v1

Biological and Medicinal Chemistry

Working Paper

Imide Condensation as a Strategy for the Synthesis of Core Diversified G-Quadruplex Ligands with Anti-Cancer and Anti-Parasitic Activity

Steven T. G. Street, pablo Peñalver, Michael O'Hagan, Gregory J. Hollingworth, Juan Carlos Morales, M. Carmen Galan

Posted

Jan 06, 2021

10.26434/chemrxiv.11955870.v2

Theoretical and Computational Chemistry

Working Paper

N-acetyl cysteine: A tool to perturb SARS-CoV-2 spike protein conformation

Utsab Debnath, Amrita Mitra, Varun Dewaker, Yenamandra S. Prabhakar, Raghu Tadala, Kiran Krishnan, Padmakar Wagh, Umashankar Velusamy, Chandru Subramani, Shubhra Agarwal, Sudhanshu Vrati, Aastha Baliyan, Anura V Kurpad, Parthasarathi Bhattacharyya, Amit Mandal

Posted

Jan 06, 2021

10.26434/chemrxiv.12687923.v2

Biological and Medicinal Chemistry

Working Paper

Epigenetic Target Prediction with Accurate Machine Learning Models

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Posted

Jan 06, 2021

10.26434/chemrxiv.13522313.v1

Theoretical and Computational Chemistry

Working Paper

An Orbital Exchange Calculation of Chemical Bonding in Metals

Paul Merrithew

Posted

Jan 06, 2021

10.26434/chemrxiv.13013936.v1

Inorganic Chemistry

Working Paper

Tuning the Magnetic Properties of Two-Dimensional MXenes by Chemical Etching

Kemryn Allen-Perry, Weston Straka, Danielle Keith, Shubo Han, C. Lewis Reynolds, Bhoj Gautam, Daniel Autrey

Posted

Jan 06, 2021

10.26434/chemrxiv.13523939.v1

Biological and Medicinal Chemistry

Working Paper

Retinal Organoids On-a-Chip: A 3D Printed Micro-Millifluidic Bioreactor for Long-Term Retinal Organoid Maintenance

Yuntian Xue, Magdalene J. Seiler, William C. Tang, Jasmine Y. Wang, Andrew Browne

Posted

Jan 06, 2021

10.26434/chemrxiv.13524167.v1

Biological and Medicinal Chemistry

Working Paper

Providing Adverse Outcome Pathways from the AOP-Wiki in Semantic Web Format to Increase Usability and Accessibility of the Content

Marvin Martens, Chris Evelo, Egon Willighagen

Posted

Jan 06, 2021

10.26434/chemrxiv.13524191.v1

Biological and Medicinal Chemistry

Working Paper

Biotin as a Reactive Handle to Selectively Label Proteins and DNA with Small Molecules

Adam Cotton, James Wells, Ian Seiple

Posted

Jan 06, 2021

10.26434/chemrxiv.13524296.v1

Energy

Working Paper

A Comparison of Separators vs. Membranes in Nonaqueous Redox Flow Battery Electrolytes Containing Small Molecule Active Materials

Zhiming Liang, N. Harsha Attanayake, Katharine Greco, Bertrand Neyhouse, John L. Barton, Aman Preet Kaur, William Eubanks, Fikile Brushett, James Landon, Susan Odom

Posted

Jan 06, 2021

10.26434/chemrxiv.13515845.v1

Theoretical and Computational Chemistry

Working Paper

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Posted

Jan 07, 2021

10.26434/chemrxiv.13383266.v2

Biological and Medicinal Chemistry

Working Paper

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Posted

Jan 07, 2021

10.26434/chemrxiv.13524575.v1

Physical Chemistry

Working Paper

Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

Shugui Hua, Zeyu Liu, Tian Lu

Posted

Jan 07, 2021

10.26434/chemrxiv.13525505.v1

Catalysis

Working Paper

It's a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Peter Kraus, R. Peter Lindstedt

Posted

Jan 08, 2021

10.26434/chemrxiv.13109747.v2

Physical Chemistry

Working Paper

Reaction of Bis(pinacolato)diboron with H-Si(100): The Pursuit of On-surface Hydrosilane Borylation Reactions

Esther Frederick, Igor Kolesnichenko, Quinn Campbell, Luis Fabián Peña, Angelica Benavidez, Evan Anderson, David Wheeler, Shashank Misra

Posted

Jan 08, 2021

10.26434/chemrxiv.13480374.v1

Organic Chemistry

Working Paper

Organometallic AlaM Reagents for Umpolung Peptide Diversification

Feng Zhu, Wyatt Powell, Ruiheng Jing, Maciej Walczak

Posted

Jan 08, 2021

10.26434/chemrxiv.13289315.v2

Materials Chemistry

Working Paper

Drastic Enhancement of Carbon Dioxide Adsorption in Fluoroalkyl-Modified Poly(allylamine)

Athanasios Koutsianos, Louise B. Hamdy, Chun-Jae Yoo, Jason J. Lee, Marco Taddei, Jagoda M. Urban-Klaehn, Jerzy Dryzek, Christopher W. Jones, Andrew R. Barron, Enrico Andreoli

Posted

Jan 08, 2021

10.26434/chemrxiv.13526597.v1

Biological and Medicinal Chemistry

Working Paper

Deciphering Aspartyl Peptide Sweeteners Using the Ultimate Molecular Theory of Sweet Taste

Huazhong He

Posted

Jan 08, 2021

10.26434/chemrxiv.13488177.v1

Organic Chemistry

Working Paper

Mechanochemical Transformation of Planar Polyarene to Curved Fused-Ring System: Solid-Phase Synthesis of Corannulene

Yong Teoh, Gabor Báti, Felipe Garcia, Mihaiela C. Stuparu

Posted

Jan 08, 2021

10.26434/chemrxiv.13531010.v1

Theoretical and Computational Chemistry

Working Paper

The Ranked-Orbital Approach to Selecting Active Spaces

Daniel King, Laura Gagliardi

Posted

Jan 08, 2021

10.26434/chemrxiv.13536005.v1

Nanoscience

Working Paper

“Simple” AIEgens for Non-doped Solution-Processed OLEDs with Emission Close to Pure Red in sRGB Gamut

Tianfu Zhang, Zhicong Zhou, Zheng Zheng, Jianyu Zhang, Ying Yu,, Jacky W. Y. Lam, jonathan E. halpert, Ben Zhong Tang

Posted

Jan 08, 2021

10.26434/chemrxiv.13530977.v1

Organic Chemistry

Working Paper

Generality of Correlation between Yield and Reduced Mass of Raw Materials in Organic Reactions

Masatoshi Kawashima

Posted

Jan 08, 2021

10.26434/chemrxiv.13536080.v1

Analytical Chemistry

Working Paper

Synthesis of an Exhaustive Library of Naturally Occurring Galf-Manp and Galp-Manp Disaccharides. Towards Fingerprinting According to the Ring Size by Advanced Mass Spectrometry-Based IM-MS and IRMPD.

Bénédicte Favreau, Oznur Yeni, Simon Ollivier, Joel Boustie, françoise Le Dévéhat, Jean-Paul Guégan, Mathieu Fanuel, Hélène Rogniaux, Richard Brédy, Isabelle Compagnon, David Ropartz, Laurent Legentil, Vincent FERRIERES

Posted

Jan 08, 2021

10.26434/chemrxiv.13536767.v1

Organic Chemistry

Working Paper

A Transient Directing Group Strategy Enables Enantioselective Multicomponent Organofluorine Synthesis

Zhonglin Liu, Lucas Oxtoby, Mingyu Liu, Zi-Qi Li, Van Tran, Yang Gao, Keary Engle

Posted

Jan 08, 2021

10.26434/chemrxiv.13537283.v1

Organic Chemistry

Working Paper

Calix[4]arene Sulfonate Hosts Selectively Modified on the Upper Rim: A Study of Nicotine Binding Strength and Geometry

Zoey Warmerdam, Bianca Kamba, Alok Shaurya, XuXin Sun, Mary Maguire, Fraser Hof

Posted

Jan 08, 2021

10.26434/chemrxiv.13542923.v1

Materials Science

Working Paper

Water Dispersible Sulfo-Polyester Resins with Controlled Nano-Sized Particles

Guerino Sacripante, Daniel Foucher

Posted

Jan 08, 2021

10.26434/chemrxiv.13542101.v1

Materials Science

Working Paper

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Rylan Rowsey, Erin E Taylor, Stephan Irle, Nicholas Stadie, Robert Szilagyi

Posted

Jan 08, 2021

10.26434/chemrxiv.13541987.v1

Biological and Medicinal Chemistry

Working Paper

Stabilization of Supramolecular Membrane Protein-Lipid Bilayer Assemblies Through Immobilization in a Crystalline Exoskeleton

Fabian C. Herbert, Sameera Abeyrathna, Nisansala Abeyrathna, Yalini Wijesundara, Olivia Brohlin, Francesco Carraro, Heinz Amenitsch, paolo falcaro, Michael A. Luzuriaga, Alejandra Durand-Silva, Shashini D. Diwakara, Ronald A. Smaldone, Gabriele Meloni, Jeremiah J. Gassensmith

Posted

Jan 08, 2021

10.26434/chemrxiv.12678404.v2

Analytical Chemistry

Working Paper

HIV Detection from Human Serum with Paper-Based Isotachophoretic RNA Extraction and Reverse Transcription Recombinase Polymerase Amplification

Andrew Bender, Benjamin Sullivan, Jane Zhang, David Juergens, Lorraine Lillis, David Boyle, Jonathan D. Posner

Posted

Jan 11, 2021

10.26434/chemrxiv.13542959.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis and Characterization of Stearic Acid-Beclomethasone Dipropionate Conjugates with the Potential for Improving Loading Capacity in Lipid-based Nanoparticles

Shishuai Dang, Zhengwei Huang, Ying Huang, Xin Pan, Chuanbin Wu

Posted

Jan 11, 2021

10.26434/chemrxiv.13520156.v1

Catalysis

Working Paper

An Efficient Nickel Hydrogen Oxidation Catalyst for Hydroxide Exchange Membrane Fuel Cells

Weiyan Ni, Teng Wang, Florent Heroguel, Anna Krammer, seunghwa lee, Liang Yao, Andreas Scheeler, Jeremy Luterbacher, Yushan Yan, Xile Hu

Posted

Jan 11, 2021

10.26434/chemrxiv.13546823.v1

Analytical Chemistry

Working Paper

Multiplexed Affinity Measurements of Extracellular Vesicles Binding Kinetics

Elisa Chiodi, George G. Daaboul, Allison Marn, M. Selim Ünlü

Posted

Jan 11, 2021

10.26434/chemrxiv.13547459.v1

Physical Chemistry

Working Paper

Excited State Dynamics of 7-Deazaguanosine and Guanosine 5’ Monophosphate

Sarah E. Krul, Sean J. Hoehn, Karl Feierabend, Carlos Crespo-Hernández

Posted

Jan 11, 2021

10.26434/chemrxiv.13262681.v2

Analytical Chemistry

Working Paper

Antibody Screening Results for Anti-Nucleocapsid Antibodies Towards the Development of a SARS-CoV-2 Nucleocapsid Protein Antigen Detecting Lateral Flow Assay

David Cate, Helen Hsieh, Veronika Glukhova, Joshua D Bishop, H Gleda Hermansky, Brianda Barrios-Lopez, Ben D Grant, Caitlin E Anderson, Ethan Spencer, Samantha Kuhn, Ryan Gallagher, Rafael Rivera, Crissa Bennett, Sam A Byrnes, John T Connelly, Puneet K Dewan, David S. Boyle, Bernhard H Weigl, Kevin P Nichols

Posted

Jan 11, 2021

10.26434/chemrxiv.12709538.v2

Theoretical and Computational Chemistry

Working Paper

Adaptive Goal-Oriented Solver for the Linearized Poisson- Boltzmann Equation

Svetoslav Nakov, Ekaterina Sobakinskaya, Thomas Renger, Johannes Kraus

Posted

Jan 11, 2021

10.26434/chemrxiv.13283327.v2

Theoretical and Computational Chemistry

Working Paper

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

Toluwalase Abolarinwa

Posted

Jan 11, 2021

10.26434/chemrxiv.13513830.v1

Organic Chemistry

Working Paper

Green Synthesis: A Novel Method for Bromination of 7-AminoPhthalide

Sudershan Reddy Gondi

Posted

Jan 11, 2021

10.26434/chemrxiv.12980927.v2

Organic Chemistry

Working Paper

Toward a Practical, Two-Step Process for Molnupiravir from Cytidine

Dinesh J. Paymode, Natarajan Vasudevan, Saeed Ahmad, Appasaheb L. Kadam, Flavio S. P. Cardoso, Justina Burns, Daniel W. Cook, Rodger W. Stringham, David Snead

Posted

Jan 11, 2021

10.26434/chemrxiv.13550537.v1

Materials Science

Working Paper

Electrochemical Characterisations to Elucidate the Pseudocapacitance Mechanisms of a CdS/WOx Nanocomposite Photoanode in Acidic Aqueous Electrolytes

Daniel Jones, Charles W. Dunnill

Posted

Jan 11, 2021

10.26434/chemrxiv.13547813.v1

Polymer Science

Working Paper

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Shu Wang, Haley Beech, Brandon Bowser, Tatiana Kouznetsova, Bradley Olsen, Michael Rubinstein, Stephen Craig

Posted

Jan 11, 2021

10.26434/chemrxiv.13549745.v1

Theoretical and Computational Chemistry

Working Paper

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Jun-Bo Lu, David Cantu, Cong-Qiao Xu, Manh-Thuong Nguyen, Han-Shi Hu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Jun Li

Posted

Jan 11, 2021

10.26434/chemrxiv.13550054.v1

Biological and Medicinal Chemistry

Working Paper

Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata

Sarfraz Ahmad, Iskandar Abdullah, Yean Kee Lee, Mamoona Nazir, Muhammad Usman Mirza, John F. Trant, Noorsaadah Binti Abd Rahman

Posted

Jan 11, 2021

10.26434/chemrxiv.13550246.v1

Analytical Chemistry

Working Paper

Spatially Encoded Transfer of 1H Polarization to 13C for Uniform 1 JCH-Response in HSQC

Bikash Baishya, Rashmi Parihar, Rajeev Verma

Posted

Jan 11, 2021

10.26434/chemrxiv.13550399.v1

Materials Science

Working Paper

Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene

Benedikt P. Klein, Lukas Ruppenthal, Samuel J. Hall, Lars E. Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Reinhard Maurer, Gerhard Hilt, Michael Gottfried

Posted

Jan 11, 2021

10.26434/chemrxiv.13551197.v1

Inorganic Chemistry

Working Paper

A Frustrated [Mn18] Wheel-of-Wheels

Marco Coletta, Thomais Tziotzi, Mark Gray, Gary Nichol, Mukesh Singh, Constantinos J. Milios, Euan Brechin

Posted

Jan 11, 2021

10.26434/chemrxiv.13551383.v1

Materials Science

Working Paper

Simultaneously Achieving High Capacity Storage and Multilevel Anti-Counterfeiting Using Electrochromic and Electrofluorochromic Dual-Functional AIE Polymers

Lin Lu, Kaojin Wang, Haozhong Wu, Anjun Qin, Ben Zhong Tang

Posted

Jan 12, 2021

10.26434/chemrxiv.13550576.v1

Organometallic Chemistry

Working Paper

Cysteine Borylation in Unprotected Peptides

Mary A. Waddington, Alice Zheng, Julia M. Stauber, Elamar Hakim Moully, Liban M. A. Saleh, Petr Kral, Alexander Spokoyny

Posted

Jan 12, 2021

10.26434/chemrxiv.13553030.v1

Catalysis

Working Paper

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Guokui Zheng, Ziqi Tian, Xingwang Zhang, Liang Chen, Xu Qian, YanLe Li

Posted

Jan 12, 2021

10.26434/chemrxiv.13546634.v1

Theoretical and Computational Chemistry

Working Paper

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations

Lev Krasnov, Ivan Khokhlov, Maxim Fedorov, Sergey Sosnin

Posted

Jan 12, 2021

10.26434/chemrxiv.13274732.v2

Biological and Medicinal Chemistry

Working Paper

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

Laura Zanetti-Polzi, Micholas Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone

Posted

Jan 12, 2021

10.26434/chemrxiv.13200227.v2

Energy

Working Paper

Pillared Mo2TiC2 MXene for High-Power and Long-life Lithium and Sodium-ion Batteries

Philip A. Maughan, Luc Bouscarrat, Valerie R. Seymour, Shouqi Shao, Sarah J Haigh, Richard Dawson, Nuria Tapia-Ruiz, Nuno Bimbo

Posted

Jan 12, 2021

10.26434/chemrxiv.12480794.v2

Organic Chemistry

Working Paper

Cyclobenzoin Esters as Hosts for Thin Guests

Corie M. McHale, Lucas J. Karas, Xiqu Wang, Judy, I. Wu, Ognjen Miljanic

Posted

Jan 12, 2021

10.26434/chemrxiv.13543154.v1

Materials Chemistry

Working Paper

Comparative Molecular Dynamics Study of the Roles of Anion– Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12

Kartik Sau, Tamio Ikeshoji, Sangryun Kim, Shigeyuki Takagi, Shin-ichi Orimo

Posted

Jan 12, 2021

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Organic Chemistry

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Design, Synthesis, and Biological Evaluation of Light-Activated Antibiotics

Inga S. Shchelik, Andrea Tomio, Karl Gademann

Posted

Jan 12, 2021

10.26434/chemrxiv.13553885.v1

Inorganic Chemistry

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In situ X-ray Diffraction Investigation of the Crystallisation of Perfluorinated Ce(IV)-based Metal-Organic Frameworks with UiO-66 and MIL-140 architectures

Stephen Shearan, Jannick Jacobsen, Ferdinando Costantino, Roberto D’Amato, Dmitri Novikov, Norbert Stock, Enrico Andreoli, Marco Taddei

Posted

Jan 12, 2021

10.26434/chemrxiv.13252544.v2

Materials Chemistry

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LignoPhot: Photoactive Hybrid lignin/Bi4O5Br2/BiOBr Composite for Complex Pollutants Removal

Tetyana Budnyak, Joy Onwumere, Ievgen V. Pylypchuk, Aleksander Jaworski, Jianhong Chen, Anna Rokicińska, Mikael E. Lindström, Piotr Kustrowski, olena Sevastyanova, Adam Slabon

Posted

Jan 12, 2021

10.26434/chemrxiv.13554677.v1

Organic Chemistry

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Metal-Binding Q-Proline Macrocycles

Justin Northrup, Jesse Wiener, Matthew Hurley, Chun-Feng David Hou, Taylor Keller, Richard Baxter, Michael J. Zdilla, Vincent Voelz, Christian Schafmeister

Posted

Jan 12, 2021

10.26434/chemrxiv.13554731.v1

Organic Chemistry

Working Paper

Non-Equilibrium Generation of Catalytic Supramolecular Polymers of Pre-RNA Nucleobases

Syed Pavel Afrose, Chiranjit Mahato, Pooja Sharma, Lisa Roy, Dibyendu Das

Posted

Jan 12, 2021

10.26434/chemrxiv.13558055.v1

Organic Chemistry

Working Paper

Emergence of a Promiscuous Peroxidase Under Non-Equilibrium Conditions

Sumit Pal, Antara Reja, Subhajit Bal, Baishakhi Tikader, Sandip Kar, Dibyendu Das

Posted

Jan 13, 2021

10.26434/chemrxiv.13558151.v1

Theoretical and Computational Chemistry

Working Paper

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka

Posted

Jan 13, 2021

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Catalysis

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Cobalt Catalysis Enables Regioselective Ring-opening of Epoxides with Aryl Halides

Aleksandra Potrząsaj, Mateusz Musiejuk, Wojciech Chaładaj, Maciej Giedyk, Dorota Gryko

Posted

Jan 13, 2021

10.26434/chemrxiv.13559852.v1

Organic Chemistry

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Hetero-helicenes Synthesis Through 1,3-Dipolar-Cycloaddition of Sydnones with Arynes: Synthesis, Origins of Selectivity and Application to pH Triggered Chiroptical Switch with CPL-sign Reversal

Expédite Yen-Pon, Floris Buttard, Lucas Frédéric, Pierre Thuéry, Frédéric Taran, Grégory Pieters, Pier Alexandre Champagne, Davide Audisio

Posted

Jan 13, 2021

10.26434/chemrxiv.13560236.v1

Theoretical and Computational Chemistry

Working Paper

Application of the “EigenValue Analysis (EVANS)” Methodology to Build Quantitative Structure Pharmacokinetic Relationship Models

Anish Gomatam, Blessy Joseph, Mushtaque S. Shaikh, Poonam Advani, Evans C. Coutinho

Posted

Jan 13, 2021

10.26434/chemrxiv.13560353.v1

Physical Chemistry

Working Paper

Massive Pressure Amplification by Stimulated Contraction of Mesoporous Frameworks

Volodymyr Bon, Simon Krause, Irena Senkovska, Nico Grimm, Dirk Wallacher, Daniel D. Többens, Stefan Kaskel

Posted

Jan 13, 2021

10.26434/chemrxiv.12758015.v3

Catalysis

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Secondary Phosphine Oxide Functionalized Gold Clusters and their Application in Photoelectrocatalytic Hydrogenation Reactions

Yu Wang, Xiao-He Liu, Rongbin Wang, Beatrice Cula, Zhe-Ning Chen, Qing-Yun Chen, Norbert Koch, Nicola Pinna

Posted

Jan 13, 2021

10.26434/chemrxiv.13286060.v2

Physical Chemistry

Working Paper

Pyrolysis of Complexes of Metallosulphophthalocyanines with Chitosan for Obtaining Graphite-like structures

Natalia Lebedeva, Sabir Guseinov, Elena Yurina, Yury Gubarev, Anatoly V'yugin

Posted

Jan 13, 2021

10.26434/chemrxiv.13553837.v2

Catalysis

Working Paper

Unveiling Potent Photooxidation Behavior of Catalytic Photoreductants

Karina Targos, Oliver P. Williams, Zachary Wickens

Posted

Jan 13, 2021

10.26434/chemrxiv.13564748.v1

Organic Chemistry

Working Paper

Site-Fixed Hydroboration of Alkenes under Metal-Free Conditions: Scope and Mechanistic Studies

Sida Li, Chenyang Hu, Xin Cui, Liu Leo Liu, Lipeng Wu

Posted

Jan 13, 2021

10.26434/chemrxiv.13562342.v1

Organic Chemistry

Working Paper

Photoacid Generators Activated Through Sequential Two-Photon Excitation: 1-Sulfonatoxy-2-alkoxyanthraquinone Derivatives

Andrea Zeppuhar, Steven Wolf, Daniel Falvey

Posted

Jan 13, 2021

10.26434/chemrxiv.13564286.v1

Materials Science

Working Paper

Resorcin[4]arene-Based Multidentate Phosphate Ligands with Superior Binding Affinity for Nanocrystal Surfaces

Suren J. Nemat, Loren Deblock, Dietger Van den Eynden, Michael Heilmann, Jesper Köster, Konrad Tiefenbacher, Jonathan De Roo

Posted

Jan 13, 2021

10.26434/chemrxiv.13567430.v1

Inorganic Chemistry

Working Paper

Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

Fabian A. Watt, Lukas Burkhardt, Roland Schoch, Stefan Mitzinger, Matthias Bauer, Florian Weigend, Jose M. Goicoechea, Frank Tambornino, Stephan Hohloch

Posted

Jan 13, 2021

10.26434/chemrxiv.13567400.v1

Physical Chemistry

Working Paper

Towards Large-Scale Steady-State Enhanced Nuclear Magnetization with In Situ Detection

John Blanchard, Barbara Ripka, Benjamin A. Suslick, Dario Gelevski, Teng Wu, Kerstin Münnemann, Danila Barskiy, Dmitry Budker

Posted

Jan 18, 2021

10.26434/chemrxiv.13567481.v1

Polymer Science

Working Paper

Self-assembled Dendritic Boronate Micelles as a Promising Delivery Strategy for Gemcitabine

Muna A. Al-Ni’mat, Samuel Parcero-Bouzas, Sandra P. Amaral, Eduardo Fernandez-Megia

Posted

Jan 18, 2021

10.26434/chemrxiv.13232279.v1

Theoretical and Computational Chemistry

Working Paper

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz

Posted

Jan 18, 2021

10.26434/chemrxiv.13567853.v1

Energy

Working Paper

Rapid Interfacial Exchange of Li Ions Dictates High Coulombic Efficiency in Li Metal Anodes

Richard May, Keith Fritzsching, Dimitri Livitz, Steven R. Denny, Lauren Marbella

Posted

Jan 18, 2021

10.26434/chemrxiv.13568267.v1

Catalysis

Working Paper

Noncanonical Heme Ligands Steer Carbene Transfer Reactivity in an Artificial Metalloprotein

Moritz Pott, Matthias Tinzl, Takahiro Hayashi, Yusuke Ota, Daniel Dunkelmann, Peer R. E. Mittl, Donald Hilvert

Posted

Jan 18, 2021

10.26434/chemrxiv.13568555.v1

Biological and Medicinal Chemistry

Working Paper

Phenylindolylmethyldiaminopyrimidines (PIDAPs) as Potent Antimicrobials Against Staphylococcus Aureus

Margaret Deming, Alatheia King, Robert A Coover, Cale D Fahrenholtz, Aurijit Sarkar

Posted

Jan 18, 2021

10.26434/chemrxiv.13568669.v1

Analytical Chemistry

Working Paper

Thermal and Structural Characterization of Two Commercially Available Technical Lignins for High-value Applications

Tanvir Amit, Ranen Roy, Douglas E. Raynie

Posted

Jan 18, 2021

10.26434/chemrxiv.13570790.v1

Organic Chemistry

Working Paper

Catalyst-Controlled Regiodivergence in Rearrangements of Indole-Based Onium Ylides

Vaishnavi Nair, Volga Kojasoy, Croix Laconsay, Dean Tantillo, Uttam Tambar

Posted

Jan 18, 2021

10.26434/chemrxiv.13571075.v1

Analytical Chemistry

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Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey

Posted

Jan 18, 2021

10.26434/chemrxiv.13571234.v1

Materials Science

Working Paper

A Universal Standard Archive File for Adsorption Data

Jack D. Evans, Volodymyr Bon, Irena Senkovska, Stefan Kaskel

Posted

Jan 18, 2021

10.26434/chemrxiv.13562798.v1

Physical Chemistry

Working Paper

Electrocatalytic Efficiency of the Oxidation of Ethylene glycol, Glycerol, and Glucose under Oscillatory Regime

Gabriel Melle, Thiago Altair, Rafael Romano, Hamilton Varela

Posted

Jan 18, 2021

10.26434/chemrxiv.13574270.v1

Biological and Medicinal Chemistry

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Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

Wang Xiaoqi, Bin Xin, Zhijian Xu, Kenli LI, Fei Li, Wu Zhong, Weihong Tan, Shaoliang Peng

Posted

Jan 18, 2021

10.26434/chemrxiv.12531314.v3

Energy

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Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

Sunita Dey, Dongli Zeng, Paul Adamson, Jordi Cabana, Sylvio Indris, Jingyu Lu, Simon J. Clarke, Clare P. Grey

Posted

Jan 18, 2021

10.26434/chemrxiv.13568687.v1

Theoretical and Computational Chemistry

Working Paper

GNINA 1.0: Molecular Docking with Deep Learning

Andrew McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Koes

Posted

Jan 18, 2021

10.26434/chemrxiv.13578140.v1

Biological and Medicinal Chemistry

Working Paper

A Drug Repurposing Approach to Identify Therapeutics by Screening Medicines for Malaria Ventures Exploiting SARS-CoV-2 Main Protease

Rashmi Tyagi, Anubrata Paul, V. Samuel Raj, Krishna Kumar Ojha, Manoj Kumar Yadav

Posted

Jan 18, 2021

10.26434/chemrxiv.13578203.v1

Materials Chemistry

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Crystal Structure and Electrical/thermal Transport Properties of Li1-xSn2+xP2 and Its Performance as a Li-Ion Battery Anode Material

Yosuke Goto, Shota Nakanishi, Yusuke Nakai, Takeshi Mito, akira miura, Chikako Moriyoshi, Yoshihiro Kuroiwa, Hidetomo Usui, Tatsuma D. Matsuda, Yuji Aoki, Yoshifumi Nakacho, Yuto Yamada, Kiyoshi Kanamura, Yoshikazu Mizuguchi

Posted

Jan 18, 2021

10.26434/chemrxiv.13578320.v1

Physical Chemistry

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XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

Thomas Fransson, Iulia Emilia Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, Andreas Dreuw

Posted

Jan 18, 2021

10.26434/chemrxiv.13090124.v2

Physical Chemistry

Working Paper

Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework

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Posted

Jan 18, 2021

10.26434/chemrxiv.13562813.v1

Physical Chemistry

Working Paper

The Structural Changes in the Signaling Mechanism of Bacteriophytochromes in Solution Revealed by a Multiscale Computational Investigation

Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci

Posted

Jan 18, 2021

10.26434/chemrxiv.13580348.v1

Organic Chemistry

Working Paper

Sustainable Electrochemical Decarboxylative Acetoxylation of Aminoacids in Batch and Continuous Flow

Manuel Köckinger, Paul Hanselmann, Dominique M. Roberge, Pierro Geotti-Bianchini, C. Oliver Kappe, David Cantillo

Posted

Jan 18, 2021

10.26434/chemrxiv.13584962.v1

Materials Science

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Ultra-Bright Fluorescent Organic Nanoparticles Based on Small-Molecule Ionic Isolation Lattices

Junsheng Chen, S. M. Ali Fateminia, Laura Kacenauskaite, Nicolai Bærentsen, Stine Grønfeldt Stenspil, Jona Bredehoeft, Karen L. Martinez, Amar Flood, Bo W. Laursen

Posted

Jan 18, 2021

10.26434/chemrxiv.13584995.v1

Analytical Chemistry

Working Paper

High-Resolution Atomic Absorption Spectrometry Combined with Machine Learning Data Processing for Isotope Amount Ratio Analysis of Lithium

Alexander Winckelmann, Sascha Nowak, Silke Richter, Sebastian Recknagel, Jens Riedel, Jochen Vogl, Ulrich Panne, Carlos Abad

Posted

Jan 18, 2021

10.26434/chemrxiv.13583024.v1

Nanoscience

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Operando Topography and Mechanical Property Mapping of CO2 Reduction Gas-Diffusion Electrodes Operating at High Current Densities

Nathan Nesbitt, Wilson Smith

Posted

Jan 18, 2021

10.26434/chemrxiv.13585184.v1

Organic Chemistry

Working Paper

Thioesters Provide a Robust Path to Prebiotic Peptides

Moran Frenkel-Pinter, Marcos Bouza, Facundo M. Fernández, Luke J. Leman, Loren Dean Williams, Nicholas V. Hud, Aikomari Guzman

Posted

Jan 18, 2021

10.26434/chemrxiv.13585223.v1

Organic Chemistry

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Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM

Jessica Wahlers, Michael Maloney, Farbod Salahi, Anthony Rosales, Paul Helquist, Per-Ola Norrby, Olaf Wiest

Posted

Jan 18, 2021

10.26434/chemrxiv.13586393.v1

Theoretical and Computational Chemistry

Working Paper

Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

Tian Lu, qinxue chen

Posted

Jan 18, 2021

10.26434/chemrxiv.13591142.v1

Analytical Chemistry

Working Paper

Too Much of a Good Thing? Assessing Performance Tradeoffs of Two-Electron Compounds for Redox Flow Batteries

Bertrand Neyhouse, Alexis Fenton Jr, Fikile Brushett

Posted

Jan 18, 2021

10.26434/chemrxiv.13591154.v1

Organic Chemistry

Working Paper

Tropylium Salt Promoted Hydroboration Reactions: Mechanistic Insights via Experimental and Computational Studies

Nhan Nu Hong Ton, Binh Khanh Mai, Thanh Vinh Nguyen

Posted

Jan 19, 2021

10.26434/chemrxiv.13599329.v1

Inorganic Chemistry

Working Paper

Determining Excited-State Structures and Photophysical Properties in Phenylphosphine Rhenium(I) Diimine Biscarbonyl Complexes Using Time-Resolved Infrared and X-ray Absorption Spectroscopies

Yuushi Shimoda, Kiyoshi Miyata, Masataka Funaki, Tatsuki Morimoto, Shunsuke Nozawa, Shin-ichi Adachi, Osamu Ishitani, Ken Onda

Posted

Jan 19, 2021

10.26434/chemrxiv.13591436.v1

Materials Science

Working Paper

Theoretical Calculation of Self-Propagating High-Temperature Synthesis (SHS) Preparation of AlB12

Chao Wang, Xiaoming Cao, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue

Posted

Jan 19, 2021

10.26434/chemrxiv.13591427.v1

Physical Chemistry

Working Paper

Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity

Chi-Jui Feng, Anton V. Sinitskiy, Vijay S. Pande, Andrei Tokmakoff

Posted

Jan 19, 2021

10.26434/chemrxiv.13591421.v1

Materials Science

Working Paper

Preparation of AlB12 Powder by Self-Propagating High-Temperature Synthesis (SHS)

Chao Wang, Xiaoming Cao, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue

Posted

Jan 19, 2021

10.26434/chemrxiv.13591313.v1

Biological and Medicinal Chemistry

Working Paper

Prediction of Ciclesonide Binding Site on Middle-East Respiratory Syndrome Coronavirus Nsp15 Multimer by Molecular Dynamics Simulations

Shun Sakuraba, Hidetoshi Kono

Posted

Jan 19, 2021

10.26434/chemrxiv.13602731.v1

Catalysis

Working Paper

Efficient and Selective N-Dimethylation of Amines with Functional Aldehydes Catalysed by Ru Nanoparticles Heterogeneous Catalyst

Jianguo Liu, Yanpei Song, Xiang Wu, Longlong Ma

Posted

Jan 19, 2021

10.26434/chemrxiv.13578299.v1

Theoretical and Computational Chemistry

Working Paper

Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers

Hongyu Gao, James Ewen, Remco Hartkamp, Martin H. Müser, Daniele Dini

Posted

Jan 19, 2021

10.26434/chemrxiv.12102849.v3

Inorganic Chemistry

Working Paper

A General Model to Optimise Copper(II) Labelling Efficiency of Double-Histidine Motifs for Pulse Dipolar EPR Applications

Joshua L. Wort, Katrin Ackermann, David G. Norman, Bela E. Bode

Posted

Jan 19, 2021

10.26434/chemrxiv.13271501.v3

Inorganic Chemistry

Working Paper

Following Electroenzymatic Hydrogen Production by Rotating Ring Disk Electrochemistry and Mass Spectrometry

Jaloliddin Khushvakov, Robin Nussbaum, Cécile Cadoux, Jifu Duan, Sven T. Stripp, Ross Milton

Posted

Jan 19, 2021

10.26434/chemrxiv.13602869.v1

Analytical Chemistry

Working Paper

Miniaturized Analysis of Amylopectin Chain Length Distribution by Fluorescence-Assisted Capillary Electrophoresis (FACE) down to Single Starch Granules

amandine pruvost, stanislas helle, nicolas szydlowski, Christian ROLANDO

Posted

Jan 19, 2021

10.26434/chemrxiv.13568228.v1

Organic Chemistry

Working Paper

α-Glucosidic Hydroquinone Derivatives from Viburnum Erosum

Jinyoung Park, Jiho Lee, Hyeon S. Jang, Birang Jeong, Seong Y. Choi, Juyeol Kim, Yong S. Kwon, Heejung Yang

Posted

Jan 19, 2021

10.26434/chemrxiv.13603277.v1

Organic Chemistry

Working Paper

A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters

Guanglong Su, Connor J. Thomson, Ken Yamazaki, Daniel Rozsar, Kirsten Christensen, Trevor Hamlin, Darren J. Dixon

Posted

Jan 19, 2021

10.26434/chemrxiv.13604264.v1

Organic Chemistry

Working Paper

Visible-Light-Induced Deep Aerobic Oxidation of Alkyl Aromatics

changchengwang wang, guoxiang zhang, zhiwei zuo, rong zeng, dandan zhai, Feng Liu, Zhangjie Shi

Posted

Jan 19, 2021

10.26434/chemrxiv.13213517.v1

Theoretical and Computational Chemistry

Working Paper

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Jacob Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf

Posted

Jan 19, 2021

10.26434/chemrxiv.13604057.v1

Materials Science

Working Paper

Substituent Effects of Amines on Genipin Dye Formation – Insights into Dye Origins

Fiona Jeeva, Chris Caputo

Posted

Jan 19, 2021

10.26434/chemrxiv.13604006.v1

Organic Chemistry

Working Paper

Activated Self-Resolution and Error-Correction in Catalytic Reaction Networks

Fredrik Schaufelberger, Olof Ramstrom

Posted

Jan 19, 2021

10.26434/chemrxiv.13604318.v1

Energy

Working Paper

A Heavily Substituted Manganite in an Ordered Nanocomposite for Long-Term Energy Applications

Federico Baiutti, Francesco Maria Chiabrera, Matias Acosta, David R. Diercks, David Parfitt, José Santiso, Xuejing Wang, Andrea Cavallaro, Alex Morata, Alexander Chroneos, Judith L. MacManus-Driscoll, Albert Tarancón, Haiyan Wang

Posted

Jan 19, 2021

10.26434/chemrxiv.13603268.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Water Activity Regulates CO2 Reduction in Gas-Diffusion Electrodes

Nathan Nesbitt, Wilson Smith

Posted

Jan 20, 2021

10.26434/chemrxiv.13571141.v1

Catalysis

Working Paper

Stable CAAC-based Ruthenium Complexes for Dynamic Olefin Metathesis Under Mild Conditions

Oleksandr Kravchenko, Brian J.J. Timmer, Maurice Biedermann, Andrew Kentaro Inge, Olof Ramstrom

Posted

Jan 20, 2021

10.26434/chemrxiv.13604333.v1

Organic Chemistry

Working Paper

Pyridylphosphonium Salts as Alternatives to Cyanopyridines in Radical-Radical Coupling Reactions

Jacob W. Greenwood, Andrew McNally

Posted

Jan 20, 2021

10.26434/chemrxiv.13604420.v1

Physical Chemistry

Working Paper

The Straightforward Route Towards the Theoretical Specific Free Enthalpy of Electrochemical Reactions

Roland Hermann Pawelke

Posted

Jan 20, 2021

10.26434/chemrxiv.8799188.v3

Organic Chemistry

Working Paper

Direct Monitoring of Bicarbonate Transport by Emission Spectroscopy

Luis Martínez-Crespo, Sarah Hewitt, Nicola Alessandro De Simone, Vladimir Sindelar, Anthony P. Davis, Stephen Butler, Hennie Valkenier

Posted

Jan 20, 2021

10.26434/chemrxiv.12624425.v3

Polymer Science

Working Paper

Photocatalyst-Independent Photoredox Ring-Opening Polymerization of O-Carboxyanhydrides: Stereocontrol and Mechanism

Yongliang Zhong, quanyou feng, xiaoqian wang, Lei Yang, Rong Tong

Posted

Jan 20, 2021

10.26434/chemrxiv.13054058.v3

Analytical Chemistry

Working Paper

Surface-Induced Dissociation of Anionic vs Cationic Native-like Protein Complexes

Sophie Harvey, Zachary VanAernum, Vicki Wysocki

Posted

Jan 20, 2021

10.26434/chemrxiv.13547837.v2

Inorganic Chemistry

Working Paper

On the Common Ground of Thermodynamics and Kinetics: How to Pin Down Overpotential to Reversible Metal Hydride Formation and the Complete Ideal Gas Theory of Reversible Chemical Hydrogen Storage

Roland Hermann Pawelke

Posted

Jan 20, 2021

10.26434/chemrxiv.13308875.v3

Biological and Medicinal Chemistry

Working Paper

Irreversible Inhibition of BoNT/A Protease: Unique Warhead Reactivity and Function Contingent upon a Bifunctional Approach

Lewis Turner, Alexander Lund Nielsen, Lucy Lin, Sabine Pellett, Takashi Sugane, Margaret Olsen, Eric Johnson, Kim janda

Posted

Jan 20, 2021

10.26434/chemrxiv.13604450.v1

Theoretical and Computational Chemistry

Working Paper

Localized Active Space Pair-Density Functional Theory

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi

Posted

Jan 20, 2021

10.26434/chemrxiv.13604498.v1

Inorganic Chemistry

Working Paper

Pulse Dipolar EPR Reveals Double-Histidine Motif Spin-labelling is Robust Against Competitor Ions

Joshua Wort, Swati Arya, Katrin Ackermann, Alan J. Stewart, Bela Bode

Posted

Jan 20, 2021

10.26434/chemrxiv.13604501.v1

Catalysis

Working Paper

(DMP)DAB–Pd–MAH: A Versatile Pd(0) Source for Precatalyst Formation, Reaction Screening, and Preparative-Scale Synthesis

Jingjun Huang, Matthew Isaac, Ryan Watt, Joseph Becica, Emma Dennis, Makhsud I. Saidaminov, William A. Sabbers, David Leitch

Posted

Jan 20, 2021

10.26434/chemrxiv.13604777.v1

Polymer Science

Working Paper

Chain-Growth Condensation Polymerization of Propargyl Electrophiles Enabled by Copper Catalysis

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Posted

Jan 20, 2021

10.26434/chemrxiv.13606454.v1

Inorganic Chemistry

Working Paper

Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets

Daniel Reta, Jon G. C. Kragskow, Nicholas Chilton

Posted

Jan 20, 2021

10.26434/chemrxiv.13606556.v1

Materials Science

Working Paper

Incorporating Fluorescent Nanomaterials in Organically Modified Sol-Gel Materials – Creating Single Composite Optical pH Sensors

David Bartos, Morten Rewers, Lu Wang, Thomas Just Sørensen

Posted

Jan 20, 2021

10.26434/chemrxiv.13606715.v1

Inorganic Chemistry

Working Paper

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Kevin Schindler, Aurélien Crochet, Fabio Zobi

Posted

Jan 20, 2021

10.26434/chemrxiv.13606700.v1

Analytical Chemistry

Working Paper

Rapid Analysis and Authentication of Meat Products using the MasSpec Pen Technology

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Posted

Jan 20, 2021

10.26434/chemrxiv.13515860.v1

Materials Science

Working Paper

High-Performance Non-doped Blue OLEDs based on Efficiently Triplet-Triplet Upconversion and Aggregation-induced Emission

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Posted

Jan 20, 2021

10.26434/chemrxiv.13550579.v1

Physical Chemistry

Working Paper

Heterogeneous Adsorption and Local Ordering of Formate on a Magnetite Surface

Marcus Creutzburg, Kai Sellschopp, Steffen Tober, Elin Grånäs, Vedran Vonk, Wernfried Mayr-Schmölzer, Stefan Müller, Heshmat Noei, Gregor Vonbun-Feldbauer, Andreas Stierle

Posted

Jan 20, 2021

10.26434/chemrxiv.13606685.v1

Catalysis

Working Paper

Enantioselective Conjugate Addition of Catalytically Generated Zinc Homoenolate

Yoshiya Sekiguchi, Naohiko Yoshikai

Posted

Jan 20, 2021

10.26434/chemrxiv.13607438.v1

Organic Chemistry

Working Paper

Deep Alanine Scanning Reveals Potent Multi-alanine-substituted Protein–protein Interaction Inhibitors

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Posted

Jan 21, 2021

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Materials Science

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Posted

Jan 21, 2021

10.26434/chemrxiv.13611725.v1

Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Posted

Jan 21, 2021

10.26434/chemrxiv.13613678.v1

Organic Chemistry

Working Paper

Multiple C–H Activation Enabled Modular Construction of Densely Functionalized Sulfur-Contained Arenes

Wensen Ouyang, Jianhang Rao, Jie Wang, Yang Gao, Yanping Huo, Qian Chen, Xianwei Li

Posted

Jan 21, 2021

10.26434/chemrxiv.13614176.v1

Organometallic Chemistry

Working Paper

Catalyst Design in C–H Activation: A Case Study in the Use of Binding Free Energies to Rationalise Intramolecular Directing Group Selectivity in Iridium Catalysis

William Kerr, Gary J. Knox, Marc Reid, Tell Tuttle

Posted

Jan 21, 2021

10.26434/chemrxiv.13603385.v2

Biological and Medicinal Chemistry

Working Paper

Amyloid like Aggregates Formed by the Self-Assembly of Proline and Hydroxyproline

Bharti Koshti, Ramesh, Singh, Vivekshinh Kshtriya, Shanka Walia, Dhiraj Bhatia, khashti Ballabh Joshi, Nidhi Gour

Posted

Jan 21, 2021

10.26434/chemrxiv.13615385.v1

Materials Science

Working Paper

Logic and Symbolism of Switchable Porous Framework Materials

Leila Abylgazina, Irena Senkovska, Stefan Kaskel

Posted

Jan 21, 2021

10.26434/chemrxiv.13618808.v1

Theoretical and Computational Chemistry

Working Paper

Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potentials

Stephen T. Lam, Qing-Jie Li, Ronald Ballinger, Charles Forsberg, Ju Li

Posted

Jan 21, 2021

10.26434/chemrxiv.13551629.v2

Theoretical and Computational Chemistry

Working Paper

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Yunfeng Hu, Phonemany Ounkham, Ondrej Marsalek, Thomas E. Markland, Bala Krishnamoorthy, Aurora Clark

Posted

Jan 21, 2021

10.26434/chemrxiv.13618922.v1

Inorganic Chemistry

Working Paper

Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity

Daniel Bím, Anastassia N. Alexandrova

Posted

Jan 22, 2021

10.26434/chemrxiv.13615853.v1

Physical Chemistry

Working Paper

Experimental Determination of Activation Energies for Covalent Bond Formation via Ion/Ion Reactions and Competing Processes

Melanie Cheung See Kit, Samantha O. Shepherd, James Prell, Ian Webb

Posted

Jan 22, 2021

10.26434/chemrxiv.13618958.v1

Inorganic Chemistry

Working Paper

Atomic-Scale Structure and its Impact on Chemical Properties of Aluminum Oxide Layers Prepared by Atomic Layer Deposition on Silica

Monu Kaushik, César Leroy, Zixuan Chen, David Gajan, Elena Willinger, Christoph Müller, Franck Fayon, Dominique Massiot, Alexey Fedorov, Christophe Copéret, Anne Lesage, Pierre Florian

Posted

Jan 22, 2021

10.26434/chemrxiv.13618982.v1

Theoretical and Computational Chemistry

Working Paper

Using Atomic Charges to Describe the pKa of Carboxylic Acids

Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gerald Monard

Posted

Jan 22, 2021

10.26434/chemrxiv.12782456.v2

Materials Science

Working Paper

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Posted

Jan 22, 2021

10.26434/chemrxiv.13270184.v2

Theoretical and Computational Chemistry

Working Paper

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

Agilio Padua, Kateryna Goloviznina, Margarida Costa Gomes, Zheng Gong

Posted

Jan 22, 2021

10.26434/chemrxiv.12999524.v4

Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Posted

Jan 22, 2021

10.26434/chemrxiv.13615421.v2

Inorganic Chemistry

Working Paper

Solvent-Dependent Stability of Highly Defective UiO-66 to Acids and Bases

Daniele Cartagenova, Fabio A. Peixoto Esteves, Nathan T. Fischer, Jeroen A. van Bokhoven, Marco Ranocchiari

Posted

Jan 22, 2021

10.26434/chemrxiv.13567157.v2

Catalysis

Working Paper

Efficient, Green, and Renewable N-Di-Methylation Synthesis of Amines by a Novel Nano-Catalyst of NiNiO@C

Jianguo Liu, Yanpei Song, Xiuzheng Zhuang, Mingyue Zhang, Longlong Ma

Posted

Jan 22, 2021

10.26434/chemrxiv.13614146.v1

Inorganic Chemistry

Working Paper

Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

Krishnan Thirumoorthy, Uday Kumar Padidela, Pothiappan Vairaprakash, Venkatesan S. Thimmakondu

Posted

Jan 22, 2021

10.26434/chemrxiv.13619378.v1

Inorganic Chemistry

Working Paper

Porous Colloidal Hydrogels Formed by Coordination-Driven Self-Assembly of Charged Metal-Organic Polyhedra

Zaoming Wang, Gavin Craig, alexandre legrand, Frederik Haase, Saori Minami, Kenji Urayama, Shuhei Furukawa

Posted

Jan 22, 2021

10.26434/chemrxiv.13621220.v1

Inorganic Chemistry

Working Paper

Dynamics of Bound States of Dihydrogen at Cu(I) and Cu(II) Species Coordinated near One and Two Zeolite Framework Aluminium Atoms: A Combined Sorption, INS, IR and DFT Study

Peter Georgiev, N. Drenchevb, Konstantin I. Hadjiivanov, Jacques Ollivier, Tobias Unruh, Alberto Albinati

Posted

Jan 22, 2021

10.26434/chemrxiv.13621391.v1

Materials Science

Working Paper

Enhancing the Electrocatalytic Activity and Stability of Prussian Blue Analogues Through the Introduction of Au Nanoparticles in a Core@shell Heterostructure

Roger Sanchis-Gual, Toribio F. Otero, Marc Coronado-Puchau, Eugenio Coronado

Posted

Jan 22, 2021

10.26434/chemrxiv.13621529.v1

Physical Chemistry

Working Paper

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

Jacek Kozuch, Samuel Schneider, Chu Zheng, Zhe Ji, Richard T Bradshaw, Steven Boxer

Posted

Jan 22, 2021

10.26434/chemrxiv.13621421.v1

Organometallic Chemistry

Working Paper

Synthesis and Characterization of Bidentate Isonitrile Iron Complexes

Marion Till, John A. Kelly, Christoph G. P. Ziegler, Robert Wolf, Tianao Guo, Mark R. Ringenberg, Eugen Lutsker, Oliver Reiser

Posted

Jan 22, 2021

10.26434/chemrxiv.13622669.v1

Analytical Chemistry

Working Paper

Proteomic Database Search Engine for Two-Dimensional Partial Covariance Mass Spectrometry

Taran Driver, Ruediger Pipkorn, Leszek Frasinski, Jon P. Marangos, Marina Edelson-Averbukh, Vitali Averbukh

Posted

Jan 22, 2021

10.26434/chemrxiv.13623173.v1

Organic Chemistry

Working Paper

Accelerated SuFEx Click Chemistry for Modular Synthesis

Christopher J. Smedley, Timothy Gialelis, John Moses

Posted

Jan 25, 2021

10.26434/chemrxiv.13623179.v1

Biological and Medicinal Chemistry

Working Paper

Amphiphilic Distyrylbenzene Derivatives as Potential Therapeutic and Imaging Agents for the Soluble Amyloid-β Oligomers in Alzheimer’s Disease

Liang Sun, Hong-Jun Cho, Soumyo Sen, Andres S. Arango, Truc T. Huynh, Yiran Huang, Nilantha Bandara, Buck E. Rogers, Emad Tajkhorshid, Liviu M. Mirica

Posted

Jan 25, 2021

10.26434/chemrxiv.13605998.v1

Polymer Science

Working Paper

Evidence for Polarity- and Viscosity-Controlled Domains in the Termination Reaction in the Radical Polymerization of Acrylonitrile

Xiaopei Lin, Tasuku Ogihara, Tatsuhisa Kato, Yasuyuki Nakamura, Shigeru Yamago

Posted

Jan 25, 2021

10.26434/chemrxiv.13625357.v1

Theoretical and Computational Chemistry

Working Paper

Deep Generative Models for Ligand-based de Novo Design Applied to Multi-parametric Optimization

Quentin Perron, Olivier Mirguet, Hamza Tajmouati, Adam Skiredj, Anne Rojas, Arnaud Gohier, Pierre Ducrot, Marie-Pierre Bourguignon, Patricia Sansilvestri-Morel, Nicolas Do Huu, Françoise Gellibert, Yann Gaston-Mathé

Posted

Jan 25, 2021

10.26434/chemrxiv.13622417.v2

Earth, Space, and Environmental Chemistry

Working Paper

How (Carbon) Negative Is Direct Air Capture? Life Cycle Assessment of an Industrial Temperature-Vacuum Swing Adsorption Process

Sarah Deutz, André Bardow

Posted

Jan 25, 2021

10.26434/chemrxiv.12833747.v2

Inorganic Chemistry

Working Paper

Aminobismuthination of CO2

Katherine Marczenko, Saurabh Chitnis

Posted

Jan 25, 2021

10.26434/chemrxiv.13619180.v2

Inorganic Chemistry

Working Paper

Copper-Free One-Pot Sonogashira-Type Coupling for the Efficient Preparation of Symmetric Diarylalkyne Ligands for Metal-Organic Cages

Marc Lehr, Tobias Paschelke, Victoria Bendt, André Petersen, Lorenz Pietsch, Patrick Harders, Anna McConnell

Posted

Jan 25, 2021

10.26434/chemrxiv.13625783.v1

Organic Chemistry

Working Paper

Strategic Synthesis of ‘Picket Fence’ Porphyrins Based on Nonplanar Macrocycles

Karolis Norvaisa, Kathryn Yeow, Brendan Twamley, Marie Roucan, Mathias O.. Senge

Posted

Jan 25, 2021

10.26434/chemrxiv.13633958.v1

Organic Chemistry

Working Paper

Planar and Rigid Pyrazine Based TADF Emitter for Deep Blue Bright Organic Light Emitting Diodes

P Rajamalli, Dongyang Chen, Subeesh Madayanad Suresh, Youichi Tsuchiya, Chihaya Adachi, Eli Zysman-Colman

Posted

Jan 25, 2021

10.26434/chemrxiv.13626668.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Leveraging Neural Networks and Genetic Algorithms to Refine Electrode Properties in Redox Flow Batteries

Kevin Tenny, Richard Braatz, Yet- Ming Chiang, Fikile Brushett

Posted

Jan 25, 2021

10.26434/chemrxiv.13626821.v1

Theoretical and Computational Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Posted

Jan 25, 2021

10.26434/chemrxiv.13626083.v1

Materials Science

Working Paper

Calculating Vacuum Metal Infiltration Rate and Depth of BN-Al Composite Materials

Chao Wang, Zhefu Li, Mengge Dong, Lu Zhang, Jianxing Liu, Xiaozhou Cao, Xiangxin Xue

Posted

Jan 25, 2021

10.26434/chemrxiv.13633280.v1

Energy

Working Paper

A Red Phosphorus-Graphite Anode for K-ion Batteries

Isaac Capone, Jack Aspinall, Hyeon Jeong Lee, Albert Xiao, Johannes Ihli, Mauro Pasta

Posted

Jan 25, 2021

10.26434/chemrxiv.13633925.v1

Polymer Science

Working Paper

Molecular-Level Interactions of Nanodisc-Forming Copolymers Dissected by EPR Spectroscopy

Jana Eisermann, Matthias Hoffmann, Florian A. Schöffmann, manabendra das, Carolyn Vargas, Sandro Keller, Dariush Hinderberger

Posted

Jan 25, 2021

10.26434/chemrxiv.13633787.v1

Biological and Medicinal Chemistry

Working Paper

Ultimate Molecular Theory of Bitter Taste

Huazhong He

Posted

Jan 27, 2021

10.26434/chemrxiv.13622423.v1

Biological and Medicinal Chemistry

Working Paper

Synthesis of Carboxamides Tranylcypromine Analogues as LSD1 (KDM1A) Inhibitors for AML

Teresa Borrello, Chak Hin Tam, Manar Shafat, Stuart Rushworth, Kristian Bowles, Sarah Bailey, Simon Crabb, Graham Packham, Patrick J. Duriez, Pr. Ganesan, Hanae Benelkebir, Leonard Douglas

Posted

Jan 27, 2021

10.26434/chemrxiv.11860824.v2

Catalysis

Working Paper

Computational Protein Stabilization Can Affect Folding Energy Landscapes and Lead to Domain-Swapped Dimers

Klara Markova, Antonin Kunka, Klaudia Chmelova, Martin Havlasek, Petra Babkova, Sérgio M. Marques, Michal Vasina, Joan Planas-Iglesias, Radka Chaloupková, David Bednar, Zbynek Prokop, Jiri Damborsky, Martin Marek

Posted

Jan 27, 2021

10.26434/chemrxiv.13634021.v1

Theoretical and Computational Chemistry

Working Paper

Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly

Tim Gould, Leeor Kronik

Posted

Jan 27, 2021

10.26434/chemrxiv.12846836.v3

Theoretical and Computational Chemistry

Working Paper

Balancing Data on Proteochemometrics Activity Classification

Angela Lopez-del Rio, Sergio Picart, Alexandre Perera-Lluna

Posted

Jan 27, 2021

10.26434/chemrxiv.13634849.v1

Catalysis

Working Paper

Novel copper(I) complex of 2,5-Bis(2-pyridyl)phosphole: Synthesis, Characterization, Catalytic Activity and DFT Calculations

Jeremy Guaramato, Franmerly Fuentes, Rocío Rivera-Campos, Deivi Oliveros, José R. Mora, Andreas Reiber, Edward Ávila, Yomaira Otero, Juan Manuel Garcia Garfido

Posted

Jan 27, 2021

10.26434/chemrxiv.13634885.v1

Organometallic Chemistry

Working Paper

How Metallylenes Activate Small Molecules

Pascal Vermeeren, Michael T. Doppert, F. Matthias Bickelhaupt, Trevor Hamlin

Posted

Jan 27, 2021

10.26434/chemrxiv.13634948.v1

Theoretical and Computational Chemistry

Working Paper

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

Avni Berisha

Posted

Jan 27, 2021

10.26434/chemrxiv.13635101.v1

Organic Chemistry

Working Paper

A General Pyrrolidine Synthesis via Iridium-Catalyzed Reductive Azomethine Ylide Generation from Tertiary Amides & Lactams

Ken Yamazaki, Pablo Gabriel, Graziano Di Carmine, Julia Pedroni, Mirxan Farizyan, Trevor Hamlin, Darren J. Dixon

Posted

Jan 27, 2021

10.26434/chemrxiv.13587995.v2

Organic Chemistry

Working Paper

Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines

Xuan Zhang, Kyle G. Nottingham, Chirag Patel, Juan V. Alegre-Requena, Jeffrey N. Levy, Robert S. Paton, Andrew McNally

Posted

Jan 27, 2021

10.26434/chemrxiv.13635206.v1

Materials Science

Working Paper

Crosslinked Carbon Nano Dots Membranes for Organic Solvent Nanofiltration

Mahsa Abbaszadeh, Andrew Atkinson, Kevin Trinh, Santanu Kundu

Posted

Jan 27, 2021

10.26434/chemrxiv.13635284.v1

Catalysis

Working Paper

Ligand-Free (Z)-Selective Transfer Semihydrogenation of Alkynes Catalyzed by in situ Generated Oxidizable Copper Nanoparticles

Rafał Kusy, Karol Grela

Posted

Jan 27, 2021

10.26434/chemrxiv.13635272.v1

Theoretical and Computational Chemistry

Working Paper

Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3–Butadiene?

Leandro Ayarde-Henriquez, Cristian Guerra, Mario Duque-Noreña, Elizabeth Rincón, Patricia Pérez, Eduardo Chamorro

Posted

Jan 27, 2021

10.26434/chemrxiv.13635374.v1

Inorganic Chemistry

Working Paper

[CrIII8NiII6]n+ Heterometallic Coordination Cubes

Helen O'Connor, Sergio Sanz, Aaron Scott, Mateusz Pitak, Wim Klooster, Simon Coles, Nicholas Chilton, Eric J. L. McInnes, Paul J. Lusby, Hogni Weihe, Stergios Piligkos, Euan Brechin

Posted

Jan 27, 2021

10.26434/chemrxiv.13636586.v1

Theoretical and Computational Chemistry

Working Paper

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Posted

Jan 27, 2021

10.26434/chemrxiv.13637756.v1

Physical Chemistry

Working Paper

NMR Refinement and Peptide Folding Using the GROMACS Software

Anna Sinelnikova, David van der Spoel

Posted

Jan 27, 2021

10.26434/chemrxiv.13637819.v1

Theoretical and Computational Chemistry

Working Paper

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Michael A. Skinnider, R. Greg Stacey, David S. Wishart, Leonard J. Foster

Posted

Jan 27, 2021

10.26434/chemrxiv.13638347.v1

Materials Chemistry

Working Paper

Synthesis of High-Purity Solid SiO2 Nanodumbbells via Induced Aggregation

Yu-Hao Deng

Posted

Jan 27, 2021

10.26434/chemrxiv.13123391.v2

Polymer Science

Working Paper

Reorganization of Self-Assembled DNA-Based Polymers Using Orthogonally Addressable Building Blocks

Serena Gentile, Erica Del Grosso, Leonard J. Prins, Francesco Ricci

Posted

Jan 27, 2021

10.26434/chemrxiv.13643702.v1

Catalysis

Working Paper

Sulfur Versus Nitrogen Chelation in C-H Activation: Cobalt(III)-Catalyzed Unsymmetrical Double Annulation of Thioamides

Majji Shankar, Arijit Saha, Somratan Sau, Arghadip Ghosh, Vincent Gandon, Akhila Sahoo

Posted

Jan 27, 2021

10.26434/chemrxiv.13643654.v1

Inorganic Chemistry

Working Paper

Eightfold Electrophilic Methylation of Octacyanotungstate [W(CN)8]4−/3−: Preparation of Homoleptic, Eight-coordinate Methylisocyanide Complexes [W(CNMe)8]4+/5+

Malte Sellin, Susanne Margot Rupf, Ulrich Abram, Moritz Malischewski

Posted

Jan 27, 2021

10.26434/chemrxiv.13643417.v1

Physical Chemistry

Working Paper

Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

Yavuz S. Ceylan, Rebecca Gieseking

Posted

Jan 27, 2021

10.26434/chemrxiv.13643579.v1

Inorganic Chemistry

Working Paper

On-Demand Electrochemical Synthesis of copper(I) Triflate and Its Application in the Aerobic Oxidation of Alcohols

Thomas P. Nicholls, Richard A. Bourne, Bao N. Nguyen, Nikil Kapur, Charlotte Willans

Posted

Jan 27, 2021

10.26434/chemrxiv.13643693.v1

Polymer Science

Working Paper

Light-Controlled Lyotropic Liquid Crystallinity of Polyaspartates

Max Hirschmann, Christina Thiele

Posted

Jan 28, 2021

10.26434/chemrxiv.13643126.v1

Materials Science

Working Paper

Large Breathing Effect Induced by Water Sorption in the Exceptionally Stable Nonporous Non-MOF Crystalline Material

Michał Magott, Bartłomiej Gaweł, Marcin Sarewicz, Mateusz Reczyński, Karolina Ogorzały, Wacław Makowski, Dawid Pinkowicz

Posted

Jan 28, 2021

10.26434/chemrxiv.13643327.v1

Catalysis

Working Paper

Surfactant-Free Colloidal Strategies for Highly Dispersed and Active Supported IrO2 Catalysts: Synthesis and Performance Evaluation for the Oxygen Evolution Reaction

Francesco Bizzotto, Jonathan Quinson, Johanna Schröder, Alessandro Zana, Matthias Arenz

Posted

Jan 28, 2021

10.26434/chemrxiv.13643807.v1

Nanoscience

Working Paper

One Step Photochemical Synthesis of Surface-Supported Naked Gold Nanoparticles and Its Application as a SERS Substrate

Pablo A. Mercadal, Sergio David Garcia Schejtman, Fernando P. Cometto, Alicia V. Veglia, Eduardo A. Coronado

Posted

Jan 28, 2021

10.26434/chemrxiv.13643432.v1

Inorganic Chemistry

Working Paper

PQQ-Aza-Crown Ether Complexes as Biomimetics for Lanthanide and Calcium Dependent Alcohol Dehydrogenases

Violeta A. Vetsova, Katherine R. Fisher, Henning Lumpe, Alexander Schäfer, Erik K. Schneider, Patrick Weis, Lena Daumann

Posted

Jan 28, 2021

10.26434/chemrxiv.13643570.v1

Theoretical and Computational Chemistry

Working Paper

Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II

Sayan Maity, Vangelis Daskalakis, Marcus Elstner, Ulrich Kleinekathöfer

Posted

Jan 28, 2021

10.26434/chemrxiv.13643795.v1

Catalysis

Working Paper

A General Strategy for C(sp3)–H Functionalization with Nucleophiles Using Methyl Radical as a Hydrogen Atom Abstractor

Isabelle Leibler, Makeda A. Tekle-Smith, Abigail Doyle

Posted

Jan 28, 2021

10.26434/chemrxiv.13644218.v1

Organic Chemistry

Working Paper

Stereoselective Diels-Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers via ROMP

Nadim Eghbarieh, nicole hanania, Alon Zamir, Molhm Nassir, Tamar Stein, Ahmad Masarwa

Posted

Jan 28, 2021

10.26434/chemrxiv.13645622.v1

Materials Science

Working Paper

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

Xingzhi Wang, Jie Li, Hyun Dong Ha, Jakob Dahl, Justin C. Ondry, Ivan A. Moreno-Hernandez, Teresa Head-Gordon, Paul Alivisatos

Posted

Jan 28, 2021

10.26434/chemrxiv.12986075.v2

Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Posted

Jan 28, 2021

10.26434/chemrxiv.13647920.v1

Theoretical and Computational Chemistry

Working Paper

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Theo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal

Posted

Jan 28, 2021

10.26434/chemrxiv.13003166.v6

Theoretical and Computational Chemistry

Working Paper

DrugPred_RNA – Structure-Based Druggability Predictions for RNA Binding Sites

Illimar Hugo Rekand, Ruth Brenk

Posted

Jan 28, 2021

10.26434/chemrxiv.13303187.v2

Theoretical and Computational Chemistry

Working Paper

Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

Marcelo Otero, Silvina Sarno, Sofía Acebedo, Javier Alberto Ramirez

Posted

Jan 28, 2021

10.26434/chemrxiv.12654512.v3

Catalysis

Working Paper

A Bi-Enzymatic Cascade Pathway Towards FAHFAs

Yan Zhang, Bekir Engin Eser, Zheng Guo

Posted

Jan 28, 2021

10.26434/chemrxiv.13650629.v1

Materials Science

Working Paper

Ionic Liquid Facilitated Melting of the Metal-Organic Framework ZIF-8

Vahid Nozari, Courtney Calahoo, Joshua M. Tuffnell, David A. Keen, Thomas Bennett, Lothar Wondraczek

Posted

Jan 28, 2021

10.26434/chemrxiv.13649816.v1

Catalysis

Working Paper

Lignin as a Multifunctional Photocatalyst for Solar-Powered Biocatalytic Oxyfunctionalization of C-H Bonds

Jinhyun Kim, Frank Hollmann, Chan Beum Park

Posted

Jan 28, 2021

10.26434/chemrxiv.13650383.v1

Physical Chemistry

Working Paper

Role of Triplet States in the Photodynamics of Aniline

Aleksandr Lykhin, Donald G. Truhlar, Laura Gagliardi

Posted

Jan 28, 2021

10.26434/chemrxiv.13640852.v1

Biological and Medicinal Chemistry

Working Paper

Scalable nanoprecipitation of niclosamide and in vivo demonstration of long-acting delivery after intramuscular injection

James Hobson, Alison Savage, Andrew Dwyer, Catherine Unsworth, Usman Arshad, Henry Pertinez, helen box, Lee Tatham, Rajith K. R. Rajoli, Megan Neary, Joanne Sharp, Anthony Valentijn, Christopher David, Paul Curley, Neill Liptrott, Tom Mcdonald, Andrew Owen, Steve Rannard

Posted

Jan 29, 2021

10.26434/chemrxiv.13587035.v1

Chemical Education

Working Paper

How to Organize a Photocatalysis Conference Online (on a Budget)

Mathias Micheel, Julian Hniopek, Elisabeth Hofmeister, Carolin Müller, Miftahussurur Hamidi Putra, Ludwig Schwiedrzik, Pascal Wintergerst

Posted

Jan 29, 2021

10.26434/chemrxiv.13580519.v1

Catalysis

Working Paper

Preventing Agglomeration of CuO-Based Oxygen Carriers for Chemical Looping Applications

Qasim Imtiaz, Andac Armutlulu, Felix Donat, Muhammad Awais Naeem, Christoph Müller

Posted

Jan 29, 2021

10.26434/chemrxiv.13640912.v1

Materials Science

Working Paper

Adsorbed Xenon Propellant Storage: Are Nanoporous Materials Worth the Weight?

Melanie T. Huynh, Nickolas Gantzler, Samuel Hough, David Roundy, Praveen K. Thallapally, Cory M. Simon

Posted

Jan 29, 2021

10.26434/chemrxiv.13653020.v1

Inorganic Chemistry

Working Paper

High Electrical Conductivity in Three-Dimensional Porphyrin-Phosphonate Metal Organic-Frameworks

Yunus Zorlu, Patrik Tholen, Mehmet Menaf Ayhan, Ceyda Bayraktar, Gabriel Hanna, A. Ozgur Yazaydin, Ozgur Yavuzcetin, Gündoğ Yücesan

Posted

Jan 29, 2021

10.26434/chemrxiv.13653050.v1

Theoretical and Computational Chemistry

Working Paper

The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

Marina Corbella, Qinghua Liao, Catia Moreira, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Posted

Jan 29, 2021

10.26434/chemrxiv.12195372.v3

Biological and Medicinal Chemistry

Working Paper

Synthetic biology yields a dinuclear copper based antibody for the naked-eye detection of glyphosate

Thibaud Rossel, Marc Creus

Posted

Jan 29, 2021

10.26434/chemrxiv.12143850.v2

Theoretical and Computational Chemistry

Working Paper

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Casper Steinmann, Jan H. Jensen

Posted

Jan 29, 2021

10.26434/chemrxiv.13525589.v2

Organometallic Chemistry

Working Paper

Ligand Rearrangement Leads to Tetrahydrothiophene-Functionalized N,S-Heterocyclic Carbene Palladium(II) Complexes

Andrew Romine, Matthew Demer, Milan Gembicky, Arnold L. Rheingold, Keary Engle

Posted

Jan 29, 2021

10.26434/chemrxiv.13633301.v1

Organic Chemistry

Working Paper

Design of an Antioxidant Nitrone Scaffold Based on Plant Pigments

Amanda Capistrano Pinheiro, Rodrigo Boni Fazzi, Larissa Cerrato Esteves, Caroline Oliveira Machado, Felipe Augusto Dörr, Ernani Pinto, Yocefu Hattori, Jacinto Sa, Ana Maria Da Costa Ferreira, Erick Leite Bastos

Posted

Jan 29, 2021

10.26434/chemrxiv.13626326.v2

Theoretical and Computational Chemistry

Working Paper

Computational Prediction of Metabolites of Tobacco-Specific Nitrosamines by CYP2A13

Kendall Byler, Patrudu Makena, G L Prasad, Jerome Baudry

Posted

Jan 29, 2021

10.26434/chemrxiv.13653275.v1

Organic Chemistry

Working Paper

A Model for Late-Stage Modification of Polyurethane Dendrimers Using Thiol-Ene Click Chemistry

Dhruba Poudel, Richard Taylor

Posted

Jan 29, 2021

10.26434/chemrxiv.13653530.v1

Analytical Chemistry

Working Paper

Deeper Protein Identification by Using FAIMS in Top-down Proteomics

Robert Gerbasi, Rafael D. Melani, Susan E. Abbatiello, Michael W. Belford, Romain Huguet, John P. McGee, Dawson Dayhoff, Paul M. Thomas, Neil. L Kelleher

Posted

Jan 29, 2021

10.26434/chemrxiv.13653578.v1

Physical Chemistry

Working Paper

Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

Marc Philipp Bahlke, Michaela Schneeberger, Carmen Herrmann

Posted

Jan 29, 2021

10.26434/chemrxiv.13655435.v1

Physical Chemistry

Working Paper

Excitonic Structure and Charge Separation in the Heliobacterial Reaction Center Probed by Multispectral Multidimensional Spectroscopy

Yin Song, Riley Sechrist, Hoang Huy Nguyen, William Johnson, Darius Abramavičius, Kevin Redding, Jennifer P. Ogilvie

Posted

Jan 29, 2021

10.26434/chemrxiv.13519169.v2

Analytical Chemistry

Working Paper

Enhancement of Tryptic Peptide Signals from Tissue Sections using MALDI IMS Post-ionization (MALDI-2)

Josiah McMillen, Danielle B. Gutierrez, Audra M. Judd, Jeffrey Spraggins, Richard M. Caprioli

Posted

Jan 29, 2021

10.26434/chemrxiv.13483302.v3

Archive January 2021

Post-Synthetic ‘Click’ Synthesis of RAFT Polymers with Pendant Self-Immolative Triazoles

Green Synthesis: Novel method for Substituted Anilines from its Benzyl Azides

Evaluating the Benefits of Kinetic Monte Carlo and Microkinetic Modeling for Catalyst Design Studies in the Presence of Lateral Interactions

Electrocatalytic O2 Reduction by an Organometallic Pd(III) Complex via a Binuclear Pd(III) Intermediate

Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease

Enabling in vivo Photocatalytic Activation of Rapid Bioorthogonal Chemistry by Repurposing Si-Rhodamine Fluorophores as Cytocompatible Far-Red Photocatalysts

Exfoliation and Optical Properties of Near-Infrared Fluorescent Silicate Nanosheets

Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical

Piezoelectric Organic Crystals Autonomously Recombine and Selfheal Fracture with Precise Order

Metabolic Engineering Optimizes Bioorthogonal Glycan Labeling in Living Cells

Toughening Hydrogels Through Force-triggered Chemical Reactions that Lengthen Polymer Strands

Synthesis and Reactivity of (N2P2)Ni Complexes Stabilized by a Novel Diphosphonite Pyridinophane Ligand

Estimating the Geothermal Electricity Generation Potential of Sedimentary Basins Using genGEO (The Generalizable GEOthermal Techno-Economic Simulator)

A Size-Matching Strategy to Differentiate Flexible Conformers for the Discovery of Novel Cages with Twin Cavities

A Universal Deep Learning Framework based on Graph Neural Network for Virtual Co-Crystal Screening

Mutation Sites Are Distant from Remdesivir Binding Site in Human SARS-CoV-2 RNA-Dependent RNA Polymerase

Revisiting Relaxation Model towards Prediction of Longterm Mechanical Behavior of Semicrystalline Fibers?

Synthesis of Dipeptides and Ruthenium-Phenanthroline Derivative for Photo Redox Studies

Nickel-Catalyzed Asymmetric Reductive Cross-Coupling of a-Chloroesters with (Hetero)Aryl Iodides

Direct and Telescopic Mechanochemical Synthesis of Higher-order Organic-Inorganic Hybrid Cocrystals: Tuning Order, Functionality and Size in Cocrystal Design

Self-Guiding Polymeric Prodrug Micelles with Two Aggregation-Induced Emission Photosensitizers for Enhanced Chemo-Photodynamic Therapy

First Principle Investigations of Long-range Magnetic Exchange Interactions via Polyacene Coupler

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

Quantifying Nanoparticle Assembly States in Polymer Matrix Through Deep Learning

ClipsMS: An Algorithm for Analyzing Internal Fragments Resulting from Top-Down Mass Spectrometry

Evaluation of the Extent of Haptoglobin Glycosylation Using Orthogonal Intact-Mass MS Approaches

Robust and General Procedure for Carbon Isotope Labeling of Linear Urea Derivatives with Carbon Dioxide

Particle-by-Particle in Situ Characterization of the Protein Corona via Real-Time 3D Single Particle Tracking Microscopy

Switching Between Enantiomers by Combining Chromoselective Photocatalysis and Biocatalysis

Imide Condensation as a Strategy for the Synthesis of Core Diversified G-Quadruplex Ligands with Anti-Cancer and Anti-Parasitic Activity

N-acetyl cysteine: A tool to perturb SARS-CoV-2 spike protein conformation

Epigenetic Target Prediction with Accurate Machine Learning Models

An Orbital Exchange Calculation of Chemical Bonding in Metals

Tuning the Magnetic Properties of Two-Dimensional MXenes by Chemical Etching

Retinal Organoids On-a-Chip: A 3D Printed Micro-Millifluidic Bioreactor for Long-Term Retinal Organoid Maintenance

Providing Adverse Outcome Pathways from the AOP-Wiki in Semantic Web Format to Increase Usability and Accessibility of the Content

Biotin as a Reactive Handle to Selectively Label Proteins and DNA with Small Molecules

A Comparison of Separators vs. Membranes in Nonaqueous Redox Flow Battery Electrolytes Containing Small Molecule Active Materials

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

It's a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Reaction of Bis(pinacolato)diboron with H-Si(100): The Pursuit of On-surface Hydrosilane Borylation Reactions

Organometallic AlaM Reagents for Umpolung Peptide Diversification

Drastic Enhancement of Carbon Dioxide Adsorption in Fluoroalkyl-Modified Poly(allylamine)

Deciphering Aspartyl Peptide Sweeteners Using the Ultimate Molecular Theory of Sweet Taste

Mechanochemical Transformation of Planar Polyarene to Curved Fused-Ring System: Solid-Phase Synthesis of Corannulene

The Ranked-Orbital Approach to Selecting Active Spaces

“Simple” AIEgens for Non-doped Solution-Processed OLEDs with Emission Close to Pure Red in sRGB Gamut

Generality of Correlation between Yield and Reduced Mass of Raw Materials in Organic Reactions

Synthesis of an Exhaustive Library of Naturally Occurring Galf-Manp and Galp-Manp Disaccharides. Towards Fingerprinting According to the Ring Size by Advanced Mass Spectrometry-Based IM-MS and IRMPD.

A Transient Directing Group Strategy Enables Enantioselective Multicomponent Organofluorine Synthesis

Calix[4]arene Sulfonate Hosts Selectively Modified on the Upper Rim: A Study of Nicotine Binding Strength and Geometry

Water Dispersible Sulfo-Polyester Resins with Controlled Nano-Sized Particles

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Stabilization of Supramolecular Membrane Protein-Lipid Bilayer Assemblies Through Immobilization in a Crystalline Exoskeleton

HIV Detection from Human Serum with Paper-Based Isotachophoretic RNA Extraction and Reverse Transcription Recombinase Polymerase Amplification

Synthesis and Characterization of Stearic Acid-Beclomethasone Dipropionate Conjugates with the Potential for Improving Loading Capacity in Lipid-based Nanoparticles

An Efficient Nickel Hydrogen Oxidation Catalyst for Hydroxide Exchange Membrane Fuel Cells

Multiplexed Affinity Measurements of Extracellular Vesicles Binding Kinetics

Excited State Dynamics of 7-Deazaguanosine and Guanosine 5’ Monophosphate

Antibody Screening Results for Anti-Nucleocapsid Antibodies Towards the Development of a SARS-CoV-2 Nucleocapsid Protein Antigen Detecting Lateral Flow Assay

Adaptive Goal-Oriented Solver for the Linearized Poisson- Boltzmann Equation

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

Green Synthesis: A Novel Method for Bromination of 7-AminoPhthalide

Toward a Practical, Two-Step Process for Molnupiravir from Cytidine

Electrochemical Characterisations to Elucidate the Pseudocapacitance Mechanisms of a CdS/WOx Nanocomposite Photoanode in Acidic Aqueous Electrolytes

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata

Spatially Encoded Transfer of 1H Polarization to 13C for Uniform 1 JCH-Response in HSQC

Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene

A Frustrated [Mn18] Wheel-of-Wheels

Simultaneously Achieving High Capacity Storage and Multilevel Anti-Counterfeiting Using Electrochromic and Electrofluorochromic Dual-Functional AIE Polymers

Cysteine Borylation in Unprotected Peptides

High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Struct2IUPAC -- Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations