Archive | ChemRxiv | Cambridge Open Engage

Veejendra Yadav, Arpita Yadav, Maddali L N Rao

TS-Torquoselectivity from Global Conformational Profile

Posted

Mar 01, 2021

10.26434/chemrxiv.13525448.v2

Kaushik Kumar Bharadwaj, Tanmay Sarkar, Arabinda Ghosh, Debabrat Baishya, Bijuli Rabha, Manasa Kumar Panda, Bryan R. Nelson, Akbar John, Hassan I. Sheikh, Bisnu Prasad Dash, Hisham A. Edinur, Siddhartha Pati

Nature Potential for COVID-19: Targeting SARS-CoV-2 Mpro Inhibitor with Bioactive Compound

Posted

Mar 01, 2021

10.26434/chemrxiv.14112515.v2

Sergio Kogikoski Junior, Anushree Dutta, Ilko Bald

Spatial Separation of Plasmonic Hot Electron Generation and a Hydrodehalogenation Reaction Center Using a DNA Wire

Posted

Mar 01, 2021

10.26434/chemrxiv.14114306.v2

Lucian Chan, Garrett Morris, Geoffrey Hutchison

Understanding Conformational Entropy in Small Molecules

Posted

Mar 01, 2021

10.26434/chemrxiv.12671027.v2

Anna Maria Ranieri, Matteo Vezzelli, Kathryn Leslie, Song Huang, Stefano Stagni, Denis Jacquemin, Haibo Jiang, Alysia Hubbard, Luca Rigamonti, Elizabeth Watkin, Mark Ogden, Elizabeth New, Massimiliano Massi

Structure illumination microscopy imaging of lipid vesicles in live bacteria with naphthalimide-appended organometallic complexes

Posted

Mar 01, 2021

10.26434/chemrxiv.8299274.v3

Masaya Kanoh, Yasunori Matsui, KIyomasa Honda, Yuto Kokita, Takuya Ogaki, Eisuke Ohta, Hiroshi Ikeda

Elongation of Triplet Lifetime Caused by Intramolecular Energy Hopping in Diphenylanthracene Dyads Oriented to Undergo Efficient Triplet–Triplet Annihilation Upconversion

Posted

Mar 01, 2021

10.26434/chemrxiv.13027631.v2

Kimberly A. Carter-Fenk, Kevin Carter-Fenk, Michelle E Fiamingo, Heather Allen, John M. Herbert

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

Posted

Mar 01, 2021

10.26434/chemrxiv.12994091.v2

Von Novi de Leon, Joe Anthony Manzano, Delfin Yñigo H. Pilapil, Rey Arturo T. Fernandez, James Kyle Ching, Mark Tristan J. Quimque, Kin Israel Notarte, Allan Patrick Macabeo

Repurposing Multi-Targeting Plant Natural Product Scaffolds In Silico Against SARS-CoV-2 Non-Structural Proteins Implicated in Viral Pathogenesis

Posted

Mar 01, 2021

10.26434/chemrxiv.14125433.v1

Marwa Farag, Arkajit Mandal, Pengfei Huo

Polariton Induced Conical Intersection and Berry Phase

Posted

Mar 01, 2021

10.26434/chemrxiv.14128298.v1

Haigen Fu, Heather Lam, Megan Emmanuel, Ji Hye Kim, Braddock Sandoval, Todd K. Hyster

Ground-State Electron Transfer as an Initiation Mechanism for Asymmetric Hydroalkylations in Radical Biocatalysis

Posted

Mar 01, 2021

10.26434/chemrxiv.14128685.v1

alexander Reckziegel, Manjinder Kour, Beatrice Battistella, Stefan Mebs, Katrin Beuthert, Robert Berger, Gunnar Werncke

Imido Cobalt Complexes with Imidyl Character

Posted

Mar 01, 2021

10.26434/chemrxiv.14128709.v1

Yanyu Qi, Weimin Ning, Yang Zou, Xiaosong Cao, Shaolong Gong, Chuluo Yang

Peripheral Decoration of Multi-Resonance Molecules as a Versatile Approach for Simultaneous Long-Wavelength and Narrowband Emission

Posted

Mar 01, 2021

10.26434/chemrxiv.14129984.v1

Bingqian Shan, Jiafeng Zhou, Meng Ding, Xiao-Dan Hu, Kun Zhang

Surface Electronic State Mediates Proton Transfer at Metal Nanoscale Interface for Catalytic Hydride Reduction of −NO2 to −NH2

Posted

Mar 01, 2021

10.26434/chemrxiv.14129981.v1

Maria Brzozowska, Gabriela Handzlik, Katarzyna Kurpiewska, Mikołaj Zychowicz, Dawid Pinkowicz

Pseudo-Tetrahedral vs Pseudo-Octahedral ErIII Single Molecule Magnets and the 'Disruptive' Role of Coordinated TEMPO Radicals

Posted

Mar 01, 2021

10.26434/chemrxiv.14129996.v1

Alexander Winckelmann, Dalia Morcillo, Silke Richter, Sebastian Recknagel, Jens Riedel, Jochen Vogl, Ulrich Panne, Carlos Abad

Determination of Lithium in Human Serum by Isotope Dilution Atomic Absorption Spectrometry

Posted

Mar 01, 2021

10.26434/chemrxiv.14130080.v1

Alexander Sailer, Joyce Meiring, Constanze Heise, Linda Pettersson, Anna Akhmanova, Julia Thorn-Seshold, Oliver Thorn-Seshold

Pyrrole Hemithioindigo Antimitotics with Near-Quantitative Bidirectional Photoswitching Photocontrol Cellular Microtubule Dynamics with Single-Cell Precision

Posted

Mar 01, 2021

10.26434/chemrxiv.14130107.v1

Alexander Hansen Bork, Margarita Rekhtina, Elena Willinger, Pedro Castro-Fernández, Jakub Drnec, Paula M. Abdala, Christoph Müller

Peering into Buried Interfaces with X-Rays and Electrons to Unveil MgCO3 Formation During CO2 Capture in Molten Salt Promoted MgO

Posted

Mar 01, 2021

10.26434/chemrxiv.14130101.v1

Jian Chen, Lunbo Duan, Felix Donat, Christoph Müller

Assessment of the Effect of Process Conditions and Material Characteristics of Alkali Metal Salt-Promoted MgO-Based Sorbents on Their CO2 Capture Performance

Posted

Mar 01, 2021

10.26434/chemrxiv.14130317.v1

Danlin Liu, Joao Victor de Souza Cunha, Ayaz Ahmed, Agnieszka K. Bronowska

Structure, Dynamics, and Ligand Recognition of Human-Specific CHRFAM7A (Dupα7) Nicotinic Receptor Linked to Neuropsychiatric Disorders

Posted

Mar 01, 2021

10.26434/chemrxiv.14130518.v1

Kelly L. Materna, Leif Hammarström

Photoredox Catalysis Using Heterogenized Iridium Complexes

Posted

Mar 02, 2021

10.26434/chemrxiv.14132213.v1

Amin Alibakhshi, Bernd Hartke

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

Posted

Mar 02, 2021

10.26434/chemrxiv.13734007.v3

Qiang Sun, Luis M. Mateos, Roberto Robles, Nicolas Lorente, Pascal Ruffieux, Giovanni Bottari, Tomás Torres, Roman Fasel

Bottom-up Fabrication and Atomic-scale Characterization of Triply-linked, Laterally π-Extended Porphyrin Nanotapes

Posted

Mar 02, 2021

10.26434/chemrxiv.14130596.v2

RALM RICARTE, Sachin Shanbhag

Unentangled Vitrimer Melts: Interplay between Chain Relaxation and Cross-link Exchange Controls Linear Rheology

Posted

Mar 02, 2021

10.26434/chemrxiv.13246823.v2

Kazuki Watanabe, Chiduru Watanabe, Teruki Honma, Yu-Shi Tian, Yusuke Kawashima, Norihito Kawashita, Tatsuya Takagi, Kaori Fukuzawa

Intermolecular Interaction Analyses on SARS-CoV-2 Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/peptide Using Fragment Molecular Orbital Calculation

Posted

Mar 02, 2021

10.26434/chemrxiv.14135138.v1

vivek singh, Lothar Houben, linda shimon, Sidney Cohen, Ofra Golani, Yishay Feldman, Michal Lahav, Milko van der Boom

The Egg-Shaped Crystals That Should Not Be: A Brain-like Texture Combined with Single Crystallinity

Posted

Mar 02, 2021

10.26434/chemrxiv.14135156.v1

Eric Skrotzki, Jaya Kishore Vandavasi, Stephen Newman

Ozone-Mediated Amine Oxidation and Beyond: A Solvent Free, Flow-Chemistry Approach

Posted

Mar 02, 2021

10.26434/chemrxiv.14135645.v1

Felix Kaspar, Darian S. Wolff, Peter Neubauer, Anke Kurreck, Vickery Arcus

pH-Independent Heat Capacity Changes during Phosphorolysis Catalyzed by the Pyrimidine Nucleoside Phosphorylase from Geobacillus thermoglucosidasius

Posted

Mar 02, 2021

10.26434/chemrxiv.14135840.v1

Bharti Koshti, Vivekshinh Kshtriya, Nidhi Gour

A New Azo Dye for the Selective Detection of Glycine

Posted

Mar 02, 2021

10.26434/chemrxiv.14135894.v1

Shilin Yu, Arkady Kurpryakov, James Lewis, Vicente Martí-Centelles, Stephen Goldup, Jean-Luc Pozzo, Gediminas Jonusauskas, Nathan McClenaghan

Damming a Molecular Energy Reservoir: Ion-regulated Electronic Energy Shuttling in a [2]Rotaxane

Posted

Mar 02, 2021

10.26434/chemrxiv.14132258.v1

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Posted

Mar 02, 2021

10.26434/chemrxiv.14138147.v1

Jussi Isokuortti, Kim Kuntze, Matti Virkki, Zafar Ahmed, Elina Vuorimaa-Laukkanen, Mikhail A. Filatov, Andrey Turshatov, Timo Laaksonen, Arri Priimägi, Nikita A. Durandin

Indirect Red and Near-Infrared Z-to-E Photoisomerization of ortho-Functionalized Azobenzenes via Triplet Energy Transfer

Posted

Mar 02, 2021

10.26434/chemrxiv.14134595.v1

Rashid Saif, Muhammad Hassan Raza, Talha Rehman, Muhammad Osama Zafar, Saeeda Zia, Abdul Rasheed Qureshi

Molecular docking and dynamic simulation of Olea europaea and Curcuma Longa compounds as potential drug agents for targeting Main-Protease of SARS-nCoV2

Posted

Mar 03, 2021

10.26434/chemrxiv.13246739.v2

Wan Zhou, Guanglei Fu [email protected], Xiujun Li

Detector-Free Photothermal Bar-Chart Microfluidic Chips (PT-Chips) for Visual Quantitative Detection of Biomarkers

Posted

Mar 03, 2021

10.26434/chemrxiv.14131514.v1

Huashan Zhao, Chunbin Li, Wen Zhu, Ming Yu, Binbin Huang, Xiaopeng Wang, Jingwei Li, Yali Yang, Li Xue, Jen-Shyang Ni, Xiaohua Lei, Pei-Gen Ren, Pengfei Zhang, Jianguo Wang, Jian V. Zhang

Bioinspired Long-Wavelength Excitable Near-Infrared AIEdots for Endometriosis Targeting and Image-Guided Surgery

Posted

Mar 03, 2021

10.26434/chemrxiv.14131775.v1

Svetlana Ivanova, Eva Köster, Julian J. Holstein, Niklas Keller, Guido H. Clever, Thomas Bein, Florian Beuerle

Isoreticular Crystallization of Highly Porous Cubic Covalent Organic Cage Compounds

Posted

Mar 03, 2021

10.26434/chemrxiv.14132108.v1

Anand H. Shinde, Annu Thomas, Joel T Mague, Shyam Sathyamoorthi

Highly Regio- and Diastereoselective Tethered Aza-Wacker Cyclizations of Alkenyl Phosphoramidates

Posted

Mar 03, 2021

10.26434/chemrxiv.14132177.v1

Yan Xiang, Yu-Hang Tang, Hongyi Liu, Guang Lin, Huai Sun

Predicting Single-Substance Phase Diagrams: A Kernel Approach on Graph Representations of Molecules

Posted

Mar 03, 2021

10.26434/chemrxiv.14138636.v1

Kaushik Nanda, Anna Krylov

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Posted

Mar 03, 2021

10.26434/chemrxiv.14140625.v1

Michaela A. Würbser, Patrick Schwarz, Jonas Heckel, Alexander M. Bergmann, Andreas Walther, Job Boekhoven

Chemically Fueled Block Copolymer Self-Assembly into Transient Nanoreactors

Posted

Mar 03, 2021

10.26434/chemrxiv.14138198.v1

Albert Smith, Nicolas Bolik-Coulon, Matthias Ernst, Beat Meier, Fabien Ferrage

How Wide Is the Window Opened by High-Resolution Relaxometry on the Internal Dynamics of Proteins in Solution?

Posted

Mar 03, 2021

10.26434/chemrxiv.13341659.v2

Adlai Katzenberg, Andrea Angulo, Ahmet Kusoglu, Miguel Modestino

Impacts of Organic Sorbates on Ionic Conductivity and Nanostructure of Perfluorinated Sulfonic-Acid Ionomers

Posted

Mar 03, 2021

10.26434/chemrxiv.14138447.v1

Jan-Niclas Luy, Ralf Tonner

Organic Functionalization at the Si(001) Dimer Vacancy Defect – Structure, Bonding and Reactivity

Posted

Mar 03, 2021

10.26434/chemrxiv.13547774.v2

Kenji Hirai, Hiroto Ishikawa, Thibault Chervy, JAMES HUTCHISON, Hiroshi Uji-i

Selective Crystallization via Vibrational Strong Coupling

Posted

Mar 03, 2021

10.26434/chemrxiv.13191617.v2

Yixin He, Zhichun Shangguan, Zhao-Yang Zhang, Mingchen Xie, Chunyang Yu, Tao LI

Azobispyrazole Family as Photoswitches Combining (Near-)Quantitative Bidirectional Isomerization and Widely Tunable Thermal Half-Lives from Hours to Years

Posted

Mar 03, 2021

10.26434/chemrxiv.14130095.v2

Mohammed Zayan, Abdul Khaliq Rasheed, Akbar John, Mohammed Khalid, Ahmad Faris

Experimental Investigation on Rheological Properties of Water Based Novel Ternary Hybrid Nanofluids

Posted

Mar 03, 2021

10.26434/chemrxiv.13710241.v2

Karina van den Broek, Matthias Epple, Lisa Sophie Kersten, Hubert Kuhn, Achim Zielesny

Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation

Posted

Mar 03, 2021

10.26434/chemrxiv.14135783.v1

Xing Huang, Travis Jones, Alexey Fedorov, Ramzi Farra, Christophe Copéret, Robert Schlögl, Marc Willinger

Phase Coexistence and Structural Dynamics of Redox Metal Catalysts Revealed by Operando TEM

Posted

Mar 03, 2021

10.26434/chemrxiv.14138438.v1

Maxim Radzhabov, Neal Mankad

Co-Catalyzed E-(β)-Selective Hydrogermylation of Terminal Alkynes

Posted

Mar 03, 2021

10.26434/chemrxiv.14138684.v1

Vivekshinh Kshtriya, Bharti Koshti, Ashadul Haque, Ankit Gangrade, Ramesh Singh, Khashti Ballabh Joshi, Sujoy Bandyopadhyay, Dhiraj Bhatia, Nidhi Gour

Self-Assembly and Photophysical Studies of an Unusual Red Colored Dye Which Show Green Fluorescence in Cell Imaging

Posted

Mar 03, 2021

10.26434/chemrxiv.14135624.v1

10.26434/chemrxiv.14143730.v1

Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Felix Plasser

Posted

Mar 03, 2021

Shuting Cui, Xun Sun, SiWen Tao, Huawei Zhou, Jie Yin, Xianxi Zhang

Temperature Sensitive and Reversible Halide Ion Exchange in Inorganic-Organic Hybrid CH3NH3Pbl3-xBrx Mixed-halide Perovskite

Posted

Mar 04, 2021

10.26434/chemrxiv.14150225.v1

Roman Kleinmans, Omar Apolinar, Joseph Derosa, Malkanthi Karunananda, Zi-Qi Li, Van Tran, Steven Wisniewski, Keary Engle

Nickel-Catalyzed 1,2-Diarylation of Alkenyl Ketones: A Comparative Study of Carbonyl-Directed Reaction Systems

Posted

Mar 04, 2021

10.26434/chemrxiv.14150174.v1

Miguel ÁNgel Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna

Rational Prediction of Distal Activity-Enhancing Mutations in Tryptophan Synthase

Posted

Mar 04, 2021

10.26434/chemrxiv.14151989.v1

Sayuri L. Higashi, Masato Ikeda

Development of an Amino Sugar-Based Supramolecular Hydrogelator with Reduction Responsiveness

Posted

Mar 04, 2021

10.26434/chemrxiv.14152316.v1

Fengxian Ma, Yalong Jiao, Weikang Wu, Ying Liu, Shengyuan A. Yang, Thomas Heine

Half-Auxeticity and Anisotropic Transport in Pd Decorated Two-Dimensional Boron Sheets

Posted

Mar 04, 2021

10.26434/chemrxiv.13116866.v3

Dulce M. Morales, Marcel Risch

Seven Steps to Reliable Cyclic Voltammetry Measurements for the Determination of Double Layer Capacitance

Posted

Mar 04, 2021

10.26434/chemrxiv.13311752.v2

Junjie Zou, Zhipeng Li, Shuai Liu, Chunwang Peng, Dong Fang, Xiao Wan, Zhixiong Lin, Tai-Sung Lee, Daniel Raleigh, Mingjun Yang, Carlos Simmerling

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Posted

Mar 04, 2021

10.26434/chemrxiv.14140790.v1

Elizabeth Lee, Thomas Ludwig, Boyuan Yu, Aayush Singh, François Gygi, Jens Kehlet Nørskov, Juan de Pablo

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

Posted

Mar 04, 2021

10.26434/chemrxiv.13374059.v3

Fei Wang, Xiaoxian Sun, Yi Wang, Huawei Zhou, Jie Yin, Xianxi Zhang

Metallized Ni(OH)2·NiO/FeOOH on Ni foam as Highly Effective Water Oxidation Catalyst Prepared by Surface Treatment: Oxidation-Corrosion Equilibrium

Posted

Mar 04, 2021

10.26434/chemrxiv.14153195.v1

Chemical Engineering and Industrial Chemistry

Ningning Zhang, Fabian Steininger, Lars-Erik Meyer, Klaus Koren, Selin Kara

Can Deep Eutectic Solvents Sustain Oxygen Dependent Bioprocesses? – Measurements of Oxygen Transfer Rates

Posted

Mar 04, 2021

10.26434/chemrxiv.14153285.v1

Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Posted

Mar 04, 2021

10.26434/chemrxiv.14153408.v1

Evgeniya Kovalska, Pradip Kumar Roy, Nikolas Antonatos, Vlastimil Mazanek, Martin Vesely, Bing Wu, Zdenek Sofer

Photocatalytic Activity of Twist-Angle Stacked 2D TaS2

Posted

Mar 04, 2021

10.26434/chemrxiv.14153675.v1

Marco F. Suárez-Herrera, Jose Solla-Gullon, Micheal D. Scanlon

Mimicking the Microbial Oxidation of Elemental Sulfur with a Biphasic Electrochemical Cell

Posted

Mar 04, 2021

10.26434/chemrxiv.14153798.v1

Ying Yang, Kun Yao, Matthew P. Repasky, Karl Leswing, Robert Abel, Brian Shoichet, Steven Jerome

Efficient Exploration of Chemical Space with Docking and Deep-Learning

Posted

Mar 04, 2021

10.26434/chemrxiv.14153819.v1

Emma Cook, Shelby L. Hooe, Amelia Reid, Charles Machan

Non-Covalent Assembly of Proton Donors and p-Benzoquinone Anions for Co-Electrocatalytic Reduction of Dioxygen

Posted

Mar 04, 2021

10.26434/chemrxiv.14156528.v1

Wenjuan Zhao, Chengyang Yu, Fengqian Chen, Xinyu Guan, Hui Li, Bin Tang, Valentin Valtchev, Yushan Yan, Shilun Qiu, Qianrong Fang

Three-Dimensional Hydrazone-Functionalized Covalent Organic Frameworks as pH-Triggered Rotary Switches

Posted

Mar 05, 2021

10.26434/chemrxiv.14157038.v1

Alina Trofimova, Aleksandra Holownia, chieh-hung tien, martynas sirvinskas, Andrei Yudin

Acylboronates in Polarity-Reversed Generation of Acyl Palladium(II) Intermediates

Posted

Mar 05, 2021

10.26434/chemrxiv.14157059.v1

Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Posted

Mar 05, 2021

10.26434/chemrxiv.14159159.v1

Giuseppina La Sala, Anders Gunnarsson, karl edman, Christian Tyrchan, anders hogner, Andrey Frolov

Unraveling the Allosteric Cross-Talk Between Coactivator Peptide and Ligand Binding Site in Glucocorticoid Receptor

Posted

Mar 05, 2021

10.26434/chemrxiv.14159162.v1

Maximilian Lebede, Fiammetta di Marco, Wolfgang Esser-Skala, René Hennig, Therese Wohlschlager, Christian G. Huber

Exploring the Chemical Space of Protein Glycosylation in Noncovalent Protein Complexes: An Expedition Along Different Structural Levels of Human Chorionic Gonadotropin Employing Mass Spectrometry

Posted

Mar 05, 2021

10.26434/chemrxiv.14153249.v1

Margaux Beretta, Emilie Rouchaud, Lionel Nicolas, Jean-Pierre Vors, Thomas Dröge, Mazen Es-Sayed, Jean-Marie Beau, Stephanie Norsikian

N-Glycosylation with Sulfoxide Donors for the Synthesis of Peptidonucleosides

Posted

Mar 05, 2021

10.26434/chemrxiv.14159492.v1

10.26434/chemrxiv.14160404.v1

Liquid Graphene Oxide Binder and Modified Glass Fiber Separator for Lithium Sulfur Battery with Highly Improved Cycling Performance

Maryam Sadat Kiai

Posted

Mar 05, 2021

Tian Tian, Jingwei Hou, Humera Ansari, Ying Xiong, Anouk L'Hermitte, David Danaci, Ronny Pini, Camille Petit

Mechanically Stable Monolithic Porous Boron Nitride with High Volumetric Adsorption Capacity

Posted

Mar 05, 2021

10.26434/chemrxiv.14156732.v1

Wenjie Tao, Curtis Moore, Shiyu Zhang

Redox-neutral S-nitrosation Mediated by a Dicopper Center

Posted

Mar 05, 2021

10.26434/chemrxiv.14160968.v1

Biswash Thakuri, Bruce O'Rourke, Amanda Graves, Matthew Liptak

A Dynamic Substrate is Required for MhuD-catalyzed Degradation of Heme to Mycobilin

Posted

Mar 05, 2021

10.26434/chemrxiv.13171634.v4

Sangyeon Cho, Seok-Hyun Yun

Poly(catecholamine) coated CsPbBr3 perovskite microlasers: lasing in water and biofunctionalization

Posted

Mar 05, 2021

10.26434/chemrxiv.14049710.v3

Ignacio Bernabé Vírseda, Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Michael Eisterer, Hidetsugu Shiozawa

Crystal Engineering with Copper and Melamine

Posted

Mar 05, 2021

10.26434/chemrxiv.14161403.v1

Rafael Alcides Vicente, Heloísa Vampré Nascimento Gomes, Pablo Fernández

Standard Underpotential Deposition Shift. A New Parameter to Characterize the UPD Phenomenon.

Posted

Mar 05, 2021

10.26434/chemrxiv.14165066.v1

10.26434/chemrxiv.14166890.v1

Concise Chemoenzymatic Synthesis of Fasamycin A

Jian Li, Hans Renata

Posted

Mar 05, 2021

Hanyuan Li, Mei-Ling Wang, Yue-Wen Liu, Ling-Jun Li, Hui Xu, Huixiong Dai

The Enones as New Alkenyl Reagents via Ligand Promoted C–C Bonds Activation

Posted

Mar 05, 2021

10.26434/chemrxiv.14167361.v1

10.26434/chemrxiv.14167586.v1

Prediction of Dissociation Constant in Protein-Ligand Interaction

Masatoshi Kawashima

Posted

Mar 05, 2021

Costantino Luca, Stefania Ferrari, Matteo Santucci, Outi M. Salo-Ahen, Carosati Emanuele, Silvia Franchini, Lauriola Angela, Cecilia Pozzi, Gaetano Marverti, Matteo Trande, Gozzi Gaia, Puneet Saxena, Giuseppe Cannazza, Lorena Losi, Daniela Cardinale, Alberto Venturelli, Antonio Quotadamo, Pasquale Linciano, Remo Guerrini, Salvatore Pacifico, Rosaria Luciani, Filippo Genovese, Henrich Stefan, Alboni Silvia, Nuno Santarem, Anabela Cordeiro-da-Silva, Elisa Giovannetti, Godefridus Peters, Paolo Pinton, Alessandro Rimessi, Gabriele Cruciani, Robert Stroud, Rebecca Wade, Stefano Mangani, Domenico D'Arca, Glauco Ponterini, Maria Paola Costi

Disrupters of the Thymidylate Synthase Homodimer Accelerate Its Proteasomal Degradation and Inhibit Cancer Growth.

Posted

Mar 08, 2021

10.26434/chemrxiv.14156918.v1

Iván Robayo-Molina, Andrés F. Molina-Osorio, Luke Guinane, Syed A.M. Tofail, Micheal D. Scanlon

Pathway Complexity in Supramolecular Porphyrin Self-Assembly at an Immiscible Liquid|Liquid Interface

Posted

Mar 08, 2021

10.26434/chemrxiv.14170202.v1

Megan Catterton, Alyssa N. Montalbine, Rebecca Pompano

Versatile and Selective Fluorination of the Surface of Polymeric Materials After Stereolithography 3D Printing

Posted

Mar 08, 2021

10.26434/chemrxiv.14167472.v1

Jennifer Handsel, Brian Matthews, Nicola Knight, Simon Coles

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

Posted

Mar 08, 2021

10.26434/chemrxiv.14170472.v1

Felix Loeffler, Isabelle F. T. Viana, Nico Fischer, Danilo F. Coêlho, Carolina Santos, Antonio Purificacao Jr, Catarina Araujo, Bruno Leite, Ricardo Durães-Carvalho, Thereza Magalhaes, Clarice Morais, Marli Tenório Cordeiro, Roberto Lins, Ernesto T.A. Marques, Thomas Jaenisch

Identification of a Zika NS2B Epitope for Which Absence of IgG Response Is Associated with Severe Neurological Symptoms and the Design of a Biomarker Capable of Discriminatory Diagnostics Between Severe and Non4 Severe Clinical Phenotypes

Posted

Mar 08, 2021

10.26434/chemrxiv.14170439.v1

Hayley Weir, Keiran Thompson, Ben Choi, Amelia Woodward, Augustin Braun, Todd J. Martínez

ChemPix: Automated Recognition of Hand-drawn Hydrocarbon Structures Using Deep Learning

Posted

Mar 08, 2021

10.26434/chemrxiv.14156957.v1

David Carrasco-Busturia, Steen Lysgaard, Piotr Jankowski, Tejs Vegge, Arghya Bhowmik, Juan Maria García Lastra

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

Posted

Mar 08, 2021

10.26434/chemrxiv.13720888.v2

Vasily Panferov, Nadezhda A. Byzova, Anatoly V. Zherdev, Boris B. Dzantiev

Peroxidase-Mimicking Nanozyme with Surface-Dispersed Pt Atoms as the Label for the Lateral Flow Immunoassay of C-Reactive Protein

Posted

Mar 08, 2021

10.26434/chemrxiv.14171249.v1

Philipp Petermeier, Cristina Fortuna, Kathrine M. Hübschmann, Gonzalo Nahuel Bidart Costoya, Thomas Tørring, David Tezé, Ditte Hededam Welner, Selin Kara

Exploring the in Vitro Operating Window of Glycosyltransferase PtUGT1 from Polygonum Tinctorium for a Biocatalytic Route to Indigo Dye

Posted

Mar 08, 2021

10.26434/chemrxiv.14171342.v1

Capucine Mahe, Agathe C. A. D’Hollander, Kevin Cariou

Base-Mediated Generation of Ketenimines from Ynamides: Addition of Hydrazones to Give Acetimidohydrazides

Posted

Mar 08, 2021

10.26434/chemrxiv.14173427.v1

Xu Lu, Ryohei Kawazu, Jizhou Song, Yusuke Yoshigoe, Takeru Torigoe, Yoichiro Kuninobu

Regioselective C–H Trifluoromethylation of Aromatic Compounds by Inclusion in Cyclodextrins

Posted

Mar 08, 2021

10.26434/chemrxiv.14173655.v1

Han Chen, Omar Abdelrahman

Solvating Alkylamine Hofmann Elimination in Zeolites Through Cooperative Adsorption

Posted

Mar 08, 2021

10.26434/chemrxiv.14174024.v1

Md Kibria, Mohd Adnan Khan, Tareq A. Al-Attas, Soumyabrata Roy, M.M. Rahman, NorEddine Ghaffour, Venkataraman Thangadurai, Steve Larter, Jinhuang Hu, Pulickel Ajayan

Seawater Electrolysis for Hydrogen Production: A Solution Looking for a Problem?

Posted

Mar 09, 2021

10.26434/chemrxiv.14138390.v1

Kelly Carpenter, Eric Stuve

Electrooxidation of Urea and Creatinine on Nickel Foam-based Electrocatalysts

Posted

Mar 09, 2021

10.26434/chemrxiv.13354262.v2

Emmanuel Ren, François-Xavier Coudert

Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

Posted

Mar 09, 2021

10.26434/chemrxiv.14174222.v1

Showkat Mir, Ganesh Chandra Dash, Kumar Sambhav Chopdar, Prajna Mohanta, Pranab Kishor Mohapatra, Iswar Baitharu, Ajay Kumar Behera, Mukesh Kumar Raval, Binata Nayak

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

Posted

Mar 09, 2021

10.26434/chemrxiv.14174282.v1

Jasper Woodard, W. Peter Kalisvaart, Sayed Youssef Sayed, Brian Olsen, Jillian Buriak

Beyond Thin Films: Clarifying the Impact of c-Li15Si4 Formation in Thin Film, Nanoparticle, and Porous Si Electrodes

Posted

Mar 09, 2021

10.26434/chemrxiv.14175389.v1

Lars Gell, Aku Lempelto, toni Kiljunen, Karoliina Honkala

Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

Posted

Mar 09, 2021

10.26434/chemrxiv.14176523.v1

Yuki Omori, Ayaka Shigemoto, Kohei Sugihara, Takuma Higo, Toru Uenishi, Yasushi Sekine

Electrical Promotion-Assisted Automotive Exhaust Catalyst: Highly Active and Selective NO Reduction to N2 at Low-Temperatures

Posted

Mar 09, 2021

10.26434/chemrxiv.14176577.v1

Kyle Clark, Jacob Davis, Doo-Hyun Kwon, Erin E. Martinez, Michael R. Talley, David Michaelis, Daniel Ess, Matthew Asplund

Time-Resolved UV-IR Experiments that Suggest Photoactivated Fe-Cu Dinuclear Catalyst

Posted

Mar 09, 2021

10.26434/chemrxiv.14176646.v1

Kirill Shumilov, Zerina Mehmedovic,, Hang Ying, Patricia Poths, Selbi Nuryyeva, Ieva Liepuoniute, Chelsea Jang, Isabelle Winardi, Anastassia N. Alexandrova

Understanding Hardness of Doped WB4.2

Posted

Mar 09, 2021

10.26434/chemrxiv.14176739.v1

Rouzbeh Samii, David Zanders, Anton Fransson, Goran Bačić, Sean Barry, Lars Ojamäe, Vadim Kessler, Henrik Pedersen, Nathan O'Brien

Synthesis, Characterization and Thermal Study of Divalent Germanium, Tin and Lead Triazenides for Atomic Layer Deposition

Posted

Mar 09, 2021

10.26434/chemrxiv.14176718.v1

Anuj K Yadav, Michael C. Lee, Melissa Lucero, Christopher J. Reinhardt, ShengZhang Su, Jefferson Chan

NIR Bioluminescence Probe Enables Discovery of Diet-Induced Modulation of the Tumor Microenvironment via Nitric Oxide

Posted

Mar 09, 2021

10.26434/chemrxiv.14176835.v1

Jiaxuan Wang, Baoyan Liang, Jinbei Wei, Yincai Xu, Zhiqiang Li, Tong Yang, Chenglong Li, Yue Wang

Purely Organic Phosphor Sensitization Based Highly Efficient Electrofluorescence Material

Posted

Mar 09, 2021

10.26434/chemrxiv.14178485.v1

Leigh R. Crilley, Andrea Angelucci, Brian Malile, Cora J. Young, Trevor C. VandenBoer, Jennifer Chen

Non-Woven Materials for Cloth-Based Face Mask Inserts: Relationship Between Material Properties and Sub-Micron Aerosol Filtration

Posted

Mar 09, 2021

10.26434/chemrxiv.13696705.v2

Hung Le, Mariano Guagliardo, Anne Gorden, Aurora Clark

Ensemble Effects of Explicit Solvation on Allylic Oxidation

Posted

Mar 09, 2021

10.26434/chemrxiv.13611140.v2

Michael R. Reynolds, Sabrina Piazza, Jonathan Chiaramonte, Fabiola A. Chapa-Villarreal, John F. Trant

Efficient and Reproducible Synthesis of an Fmoc-protected Tn Antigen

Posted

Mar 09, 2021

10.26434/chemrxiv.14182232.v1

Toyin Omojola, Andre van Veen

Mechanistic Insights into the Conversion of Dimethyl Ether over ZSM-5 Catalysts: A Combined Temperature Programmed Surface Reaction and Microkinetic Modelling Study

Posted

Mar 09, 2021

10.26434/chemrxiv.14182454.v1

Qingfei Song, Qiuyu Zhang, Qingyong Meng

Role of Electronic Excited State in Kinetics of the CH2OO + SO2 ! HCHO + SO3 Reaction

Posted

Mar 09, 2021

10.26434/chemrxiv.14183039.v1

Tatu Rimpilainen, Alexandra Nunes, Rita Calado, Ana Fernandes, Joana Andrade, Epole Ngolle, Gabriella Spengler, Nikoletta Szemeredi, João Rodrigues, João Paulo Gomes, Patricia Rijo, Nuno Candeias

Increased Antibacterial Properties of Indoline-Derived Phenolic Mannich Bases

Posted

Mar 10, 2021

10.26434/chemrxiv.14184929.v1

Chen Hu, Malik Salman Haider, Lukas Hahn, Mengshi Yang, Robert Luxenhofer

Development of a 3D Printable and Highly Stretchable Ternary Organic-Inorganic Nanocomposite Hydrogel

Posted

Mar 10, 2021

10.26434/chemrxiv.14185442.v1

Chemical Engineering and Industrial Chemistry

Haoxuan Li, wei zhu, Meng Li, Ying Li, Jacky W. Y. Lam, Lei Wang, Dong Wang, Ben Zhong Tang

Side Area-Assisted 3D Evaporator with Antibiofouling Function for Ultra-Efficient Solar Steam Generation

Posted

Mar 10, 2021

10.26434/chemrxiv.14185643.v1

Matthew Wearon, Brendan Howlin, Chris Lowe, Marie Laure Abel, John Watts

A Molecular Dynamics Study on the Miscibility and Morphology of Polyester Blends used in Coil Coatings

Posted

Mar 10, 2021

10.26434/chemrxiv.14160977.v2

Olga Chovnik, Sidney Cohen, Iddo Pinkas, Lothar Houben, Tatiana E. Gorelik, Yishay Feldman, linda shimon, Mark Iron, Michal Lahav, Milko van der Boom

Non-Covalent Bonding Caught in Action: From Amorphous-to-Cocrystalline Molecular Thin Films

Posted

Mar 10, 2021

10.26434/chemrxiv.14185742.v1

Malte Fischer, Fabian Reiß, Christian Hering-Junghans

Titanocene Pnictinidene Complexes

Posted

Mar 10, 2021

10.26434/chemrxiv.14186174.v1

Quentin Ronzon, Wei Zhang, Nicolas Casaretto, Elizabeth Mouray, Isabelle Florent, Bastien Nay

Programmed multiple C–H bond functionalisation of the privileged 4-hydroxyquinoline template

Posted

Mar 10, 2021

10.26434/chemrxiv.14138204.v2

Tarun Roy, Subhas Ghosal, Venkatesan S. Thimmakondu

Six Low-Lying Isomers of C11H8 Are Unidentified in the Laboratory - a Theoretical Study

Posted

Mar 10, 2021

10.26434/chemrxiv.14188316.v1

Khondaker Miraz Rahman, Shirin Jamshidi, J Mark Sutton, Sara Jambarsang

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

Posted

Mar 10, 2021

10.26434/chemrxiv.14175383.v1

Amrit Venkatesh, Frédéric Perras, Aaron Rossini

Proton-Detected Solid-State NMR Spectroscopy of Spin-1/2 Nuclei with Large Chemical Shift Anisotropy

Posted

Mar 10, 2021

10.26434/chemrxiv.14188895.v1

10.26434/chemrxiv.14178308.v1

Utilization of By-Product of Alumina Extraction from Fly Ash as Silicate Fertilizer

Yang Luo, Yinghong Wu

Posted

Mar 10, 2021

Tao Yang, Yi Wei, Ming Joo Koh

Photoinduced Nickel-Catalyzed Deaminative Cross-Electrophile Coupling

Posted

Mar 10, 2021

10.26434/chemrxiv.14178755.v1

Lukas Hahn, Matthias Beudert, Marcus Gutmann, Larissa Keßler, Philipp Stahlhut, Lena Fischer, Thomas Lorson, Ingo Thievessen, Tessa Lühmann, Robert Luxenhofer

Biomechanical and Biological Performances of Diels-Alder Crosslinked Thermogelling Bioink

Posted

Mar 10, 2021

10.26434/chemrxiv.14184713.v1

Seiichiro Izawa, Masahiro Hiramoto

Efficient Solid-State Photon Upconversion Enabled by Spin Inversion at Organic Semiconductor Interface

Posted

Mar 10, 2021

10.26434/chemrxiv.14184830.v1

Nilanjon Naskar, Manfred Wagner, Hans Joachim Räder, Haoyuan Qi, Ute Kaiser, Tanja Weil, Sabyasachi Chakrabortty

Molecular Insights of Carbon Nanodot Formation and Their Two-Photon Emission Properties

Posted

Mar 10, 2021

10.26434/chemrxiv.14184890.v1

Ke Ma, Wei Xie, Wei Liu, Lei Wang, Dong Wang, Ben Zhong Tang

Graphene-Oxide Based Fluorescent DNA Aptasensor for Liver Cancer Diagnosis and Therapy

Posted

Mar 10, 2021

10.26434/chemrxiv.14189012.v1

Li Liao, Zerong Zhang, Xinyu Guan, Hui Li, Yaozu Liu, Minghao Zhang, Liangkui Zhu, Bin Tang, Valentin Valtchev, Yushan Yan, Shilun Qiu, Xiangdong Yao, Qianrong Fang

Three-Dimensional sp2 Carbon-Linked Covalent Organic Frameworks for Bioresponsive Fluorescence Imaging

Posted

Mar 10, 2021

10.26434/chemrxiv.14189060.v1

Anthony J. Kearsley, Arun Moorthy

Identifying Fentanyl with Mass Spectral Libraries

Posted

Mar 11, 2021

10.26434/chemrxiv.14176952.v1

Tomaz Einfalt, Pascal Detampel, Daniel Häussinger, Jens Casper, Christoph R. Meier, Maxim Puchkov, Jörg Huwyler

Hydroxychloroquine Immediate Release Tablets: Formulation and Evaluation of a Solid Dosage Form

Posted

Mar 11, 2021

10.26434/chemrxiv.14170508.v1

10.26434/chemrxiv.14191301.v1

Composition and Dimension Dependent Static and Dynamic Stabilities of Inorganic Mixed Halide Antimony Perovskites

Jack Yang

Posted

Mar 11, 2021

jayanta dana, Tal Binyamin, Lioz Etgar, Sanford Ruhman

Unusually Strong Bi-Exciton Repulsion Detected in Quantum Confined CsPbBr3 Nanocrystals with Two and Three Pulse Femtosecond Spectroscopy

Posted

Mar 11, 2021

10.26434/chemrxiv.14191454.v1

Maciej Korzynski, Zachariah Berkson, Boris Le Guennic, Olivier Cador, Christophe Copéret

Leveraging Surface Siloxide Electronics to Enhance Relaxation Properties of a Single-Molecule Magnet

Posted

Mar 11, 2021

10.26434/chemrxiv.12818183.v3

Chemical Engineering and Industrial Chemistry

Jonas Rein, James R. Annand, Michael K. Wismer, Jiantao Fu, Juno C. Siu, Artis Klapars, Neil A. Strotman, Dipannita Kalyani, Dan Lehnherr, Song Lin

Unlocking the Potential of High-Throughput Experimentation for Electrochemistry with a Standardized Microscale Reactor

Posted

Mar 11, 2021

10.26434/chemrxiv.14173538.v2

Ting Chen, Cheng-Yin Fei, Yi-Ping Chen, Karen Sargsyan, Chun Ping Chang, Hanna S. Yuan, Carmay Lim

Synergistic Inhibition of SARS-CoV-2 Replication using Disulfiram/Ebselen and Remdesivir

Posted

Mar 11, 2021

10.26434/chemrxiv.13604015.v2

Abigail Enders, Nicole North, Chase Fensore, Juan Velez-Alvarez, Heather Allen

Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

Posted

Mar 11, 2021

10.26434/chemrxiv.14188679.v1

David Drewry, Joel K. Annor-Gyamfi, Carrow Wells, Julie E. Pickett, Alison Axtman

Strategy for Lead Identification for Understudied Kinases

Posted

Mar 11, 2021

10.26434/chemrxiv.14195207.v1

Jelle De Vos, Patricia Pereira Aguilar, Christoph Köppl, Andreas Fischer, Clemens Grünwald-Gruber, Mark Dürkop, Miriam Klausberger, Juergen Mairhofer, Gerald Striedner, Monika Cserjan-Puschmann, Alois Jungbauer, Nico Lingg

Native Hydrophobic Interaction Chromatography Hyphenated to Multi-Angle Light Scattering Detection for In-Process Control of SARS-CoV-2 Nucleocapsid Protein Produced in Escherichia Coli

Posted

Mar 11, 2021

10.26434/chemrxiv.14195318.v1

Katharine Greco, Jude Bonesteel, Nicolas Chanut, Charles Wan, Yet- Ming Chiang, Fikile Brushett

Limited Accessibility to Surface Area Generated by Thermal Pretreatment of Electrodes Reduces Its Impact on Redox Flow Battery Performance

Posted

Mar 11, 2021

10.26434/chemrxiv.14195648.v1

Tom Kunde, Tobias Pausch, Bernd M. Schmidt

Supramolecular Alloys from Fluorinated Hybrid [4+6] Imine Cages

Posted

Mar 11, 2021

10.26434/chemrxiv.14192234.v1

Nicolaj Kofod, Patrick Nawrocki, Carlos Platas-Iglesias, Thomas Just Sørensen

Electronic Structure of Ytterbium(III) Solvates – A Combined Spectro-scopic and Theoretical Study

Posted

Mar 11, 2021

10.26434/chemrxiv.14103740.v2

Gergo Peter Szekeres, Szilvia Krekic, Rebecca L. Miller, Mark Mero, Kevin Pagel, Zsuzsanna Heiner

The Interaction of Chondroitin Sulfate with a Lipid Monolayer Observed by Using Nonlinear Vibrational Spectroscopy

Posted

Mar 11, 2021

10.26434/chemrxiv.14192879.v1

Stefano Mazzanti, Giovanni Manfredi, Alex J. Barker, Markus Antonietti, Aleksandr Savateev, Paolo Giusto

Photocatalysis Goes Thinner Than a Hair: Carbon Nitride Thin Films as All-in-one Technology for Photocatalysis

Posted

Mar 11, 2021

10.26434/chemrxiv.14198357.v1

Astrid Boje, William E. Taifan, Henrik Ström, Tomas Bucko, Jonas Baltrusaitis, Anders Hellman

First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO

Posted

Mar 12, 2021

10.26434/chemrxiv.13118420.v2

Andrey A. Buglak, Asterios Charisiadis, Aimee Sheehan, Christopher J. Kingsbury, Mathias O.. Senge, Mikhail A. Filatov

Quantitative Structure–property Relationship Modelling for the Prediction of Singlet Oxygen Generation by Heavy-Atom-Free BODIPY Photosensitizers

Posted

Mar 12, 2021

10.26434/chemrxiv.14199335.v1

Julia Villalva, Sara Moreno, Palmira Villa, Luisa R. González, Cristina Navío, Saül García-Orrit, Víctor Vega-Mayoral, Juan Cabanillas-Gonzalez, Andres Castellanos-Gomez, Emerson Giovanelli, Emilio Pérez

Covalent Chemistry on a Van Der Waals Heterostructure

Posted

Mar 12, 2021

10.26434/chemrxiv.9878870.v3

Gianluca Ciancaleoni, Luca Rocchigiani

Assessing the Orbital Contribution in the “Spodium Bond” by Natural Orbital for Chemical Valence-Charge Displacement Analysis

Posted

Mar 15, 2021

10.26434/chemrxiv.12936230.v5

Ilya Vinogradov, Suryansh Singh, Hanna Lyle, Aritra Mandal, Jan Rossmeisl, Tanja Cuk

Measuring Theoretical Descriptors of Water Oxidation: Free Energy Differences Between Intermediates Using Time-Resolved Optical Spectroscopy

Posted

Mar 15, 2021

10.26434/chemrxiv.13003490.v2

Shan Wang, Tian-Yi Zhang, Jian-Xin Zhang, Huan Meng, Bi-Hong Chen, Wei Shu

Enantioselective Access to Dialkyl Amines and Alcohols via Ni-Catalyzed Reductive Hydroalkylations

Posted

Mar 15, 2021

10.26434/chemrxiv.13284416.v2

Eleftherios Lambros, Jie Hu, Francesco Paesani, Paesani Lab

Assessing the Accuracy of the SCAN Functional for Water Through a Many-Body Analysis of the Adiabatic Connection Formula

Posted

Mar 15, 2021

10.26434/chemrxiv.13728109.v2

Yan Yang, Yanmin Zhang, Xingye Chen, Yi Hua, Guomeng Xing, Chenglong Deng, Li Liang, Tao Lu, Yadong Chen, Haichun Liu

Reducing hERG Toxicity Using hERG Classification Model and Fragment-growing Network

Posted

Mar 15, 2021

10.26434/chemrxiv.13153112.v2

Zeyu Liu, Tian Lu, Aihua Yuan, Qinxue Chen, Xiufen Yan

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All-Carboatomic Rings, Cyclo[18]carbon and Its Analogues

Posted

Mar 15, 2021

10.26434/chemrxiv.13557941.v2

Xi Chen, Zhuang Ma, Wubin Yan, Guodong Yao, qiuju li, Binbin Jin, Yaling Guo, yudi wang

Facile and Selective Conversion of Levulinic Acid into γ-Valerolactone by Low-cost Fe and Ni Catalysts in Water

Posted

Mar 16, 2021

10.26434/chemrxiv.14215310.v1

10.26434/chemrxiv.14207474.v1

Cobalt Hydride Oxidase Catalysis Enabled Hydroamination of Unactivated Olefins

Wei-Ting Ye, Rong Zhu

Posted

Mar 16, 2021

Bao-Nguyen Nguyen, John D. Thoburn, Angela Grommet, Duncan Howe, Tanya K. Ronson, Hugh Ryan, Jeanne L. Bolliger, Jonathan Nitschke

Coordination Cages Transport Molecular Cargoes Across Liquid Membranes

Posted

Mar 16, 2021

10.26434/chemrxiv.14208248.v1

Tianwen Hu, Yuanchao Xie, Yin Liu, Haitao Xue, Fuqiang Zhu, Haji A. Aisa, Jingshan Shen

A Convenient and Cost Efficient Route Suitable for “One-Pot” Synthesis of Molnupiravir

Posted

Mar 16, 2021

10.26434/chemrxiv.14208206.v1

Jerzy J. Langer, Katarzyna C. Ratajczak, Ewelina Frąckowiak, Sebastian Golczak

Competitive Light Emission from Excited Electron and Proton Systems in Polyaniline Doped with P-Toluenesulfonic Acid When Electrically Powered

Posted

Mar 16, 2021

10.26434/chemrxiv.14208296.v1

Molly Kozminsky, Thomas Carey, Lydia L. Sohn

DNA-Directed Patterning for Versatile Validation and Characterization of a Lipid-Based Nanoparticle Model of SARS-CoV-2

Posted

Mar 16, 2021

10.26434/chemrxiv.14208455.v1

Madison Feng, Sara Mata Lopez, Soraya Manaviazar, Hamish A. Watson, Karl Hale, Peter P Nghiem

Osteopontin (OPN) Downregulatory Alkaloid (-)-Agelastatin A Prevents Muscle Damage in a Mouse Model of Duchenne Muscular Dystrophy

Posted

Mar 16, 2021

10.26434/chemrxiv.14210882.v1

Lisa M. Barton, Longrui Chen, Donna Blackmond, Phil Baran

Electrochemical Borylation of Carboxylic Acids

Posted

Mar 16, 2021

10.26434/chemrxiv.14210963.v1

Duc Tuan Cao, Thi Mai Huong DOAN, Van Cuong PHAM, Thi Hong Lien HOANG, Jung-Woo Chae, Hwi-yeol YUN, Min-Kyun NA, Young-Ho KIM, Minh Quan PHAM, Van Hung NGUYEN

Molecular Design of Anticancer Drug from Marine Fungi Derivatives

Posted

Mar 16, 2021

10.26434/chemrxiv.14211146.v1

Peter T. Smith, Bahiru Punja Benke, Lun An, Younghoon Kim, Kimoon Kim, Christopher Chang

A Supramolecular Porous Organic Cage Platform Promotes Electrochemical Hydrogen Evolution from Water Catalyzed by Cobalt Porphyrins

Posted

Mar 16, 2021

10.26434/chemrxiv.14213528.v1

Qianru Wang, Jianping Guo, Ping Chen

Ruthenium Complex Hydride Catalysts as a Platform for Ammonia Synthesis

Posted

Mar 16, 2021

10.26434/chemrxiv.14213711.v1

Dae Young Bae, Gunhee Lee, Eunsung Lee

Fixation of Dinitrogen at an Asymmetric Binuclear Titanium N2 Complex

Posted

Mar 16, 2021

10.26434/chemrxiv.14213876.v1

Ilker Tezsevin, M.C.M. van de Sanden, Süleyman Er

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Posted

Mar 16, 2021

10.26434/chemrxiv.14213900.v1

Meng Ge, Taimin Yang, Yanzhi Wang, Francesco Carraro, Weibin Liang, Christian Doonan, paolo falcaro, Haoquan Zheng, Xiaodong Zou, Zhehao Huang

On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks

Posted

Mar 16, 2021

10.26434/chemrxiv.14213966.v1

Rosa V. Espinoza, Kersti Caddell Haatveit, S. Wald Grossman, Jin Yi Tan, Caylie A. McGlade, Yogan Khatri, Sean A. Newmister, Jennifer J. Schmidt, Marc Garcia-Borràs, John Montgomery, Kendall N Houk, David H. Sherman

Engineering P450 TamI as an Iterative Biocatalyst for Selective Late-Stage C-H Functionalization and Epoxidation of Tirandamycin Antibiotics

Posted

Mar 16, 2021

10.26434/chemrxiv.14213984.v1

10.26434/chemrxiv.14214014.v1

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Veejendra Yadav

Posted

Mar 16, 2021

Qiaobo Liao, Can Ke, Dongni Wang, Yiying Zhang, Qingwen Han, Yifan Zhang, Kai Xi

Metal-Free Fenton-like Photocatalysts Based on Covalent Organic Frameworks

Posted

Mar 16, 2021

10.26434/chemrxiv.14214479.v1

Bin Zheng, Chao Hang, Jason Zhu, Geoffrey Purdum, Melda Sezen-Edmonds, Daniel Treitler, Miao Yu, Changxia Yuan, Ye Zhu, Adam Freitag, Siwei Guo, Guanghui Zhu, Benjamin Hritzko, James Paulson, Jonanthan Shackman, Brian He, Weiqing Fu, HuaChia Tai, Sloan Ayers, Hyunsoo Park, Martin Eastgate, Benjamin Cohen, Amanda Rogers, Qinggang Wang, Michael A. Schmidt

P(III) vs. P(V): A P(V) Reagent for Thiophosphoramidate Linkages and Application to An Asymmetric Synthesis of a Cyclic Dinucleotide STING Agonist

Posted

Mar 16, 2021

10.26434/chemrxiv.14207360.v1

Kevin Wöhner, Toshiki Wulf, Nina Vankova, Thomas Heine

Strong Binding of Noble Gases to [B12X11]˗: A Theoretical Study

Posted

Mar 16, 2021

10.26434/chemrxiv.14152655.v1

Laura Colombaioni, Beatrice Campanella, Riccardo Nieri, Massimo Onor, Edoardo Benedetti, Emilia Bramanti

Time-Dependent Influence of High Glucose Environment on the Metabolism of Neuronal Immortalized Cells

Posted

Mar 16, 2021

10.26434/chemrxiv.14215871.v1

10.26434/chemrxiv.14215964.v1

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants

Peter Ertl

Posted

Mar 16, 2021

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Posted

Mar 16, 2021

10.26434/chemrxiv.14178212.v2

Wei Shu, Peng-Fei Yang, Jian-Xin Liang, Han-Tong Zhao, Jian-Xin Zhang, Xian-Wang Zeng

Enantioselective Construction of Trialkyl Tertiary Centers via Ni-Catalyzed Markovnikov Hydrocarbofunctionalizations of Unactivated Olefins and Electrophiles

Posted

Mar 16, 2021

10.26434/chemrxiv.14213588.v1

Swathi Naidu Vakamulla Raghu, Manuela S Killian, Khajidkhand Chuluunbandi

Zirconia Nanotube Coatings - UV-Resistant Superhydrophobic Surfaces

Posted

Mar 16, 2021

10.26434/chemrxiv.14199236.v1

Tian-Ren Li, Fabian Huck, GiovanniMaria Piccini, Konrad Tiefenbacher

Hydrogen Bond Synchronized Dual Activation Enables the Unified β-Selective O-Glycosylation Inside a Molecular Capsule

Posted

Mar 16, 2021

10.26434/chemrxiv.14199443.v1

Wagner Richter, Leonardo J. Duarte, Roy E. Bruns

Are GAPT Charges Really Charges?

Posted

Mar 16, 2021

10.26434/chemrxiv.14199560.v1

Aleksa Stanišić, Annika Hüsken, Philipp Stephan, David L. Niquille, Jochen Reinstein, Hajo Kries

An Engineered Nonribosomal Peptide Synthetase Shows Opposite Amino Acid Loading and Condensation Specificity

Posted

Mar 16, 2021

10.26434/chemrxiv.14199695.v1

Victor Stivenson Sandoval-Bohorquez, Edgar M. Morales-Valencia, Carlos Omar Castillo-Araiza, Luz Marina Ballesteros Rueda, Víctor Gabriel Baldovino Medrano

Kinetic Assessment of the Dry Reforming of Methane over a Solid Solution Ni–La Oxide Catalyst

Posted

Mar 16, 2021

10.26434/chemrxiv.14199770.v1

Arun Moorthy, Edward Sisco

A New Library-Search Algorithm for Mixture Analysis Using DART-MS

Posted

Mar 16, 2021

10.26434/chemrxiv.14199884.v1

Stefan Weber, Luis F. Veiros, Karl Kirchner

Selective Manganese-Catalyzed Dimerization and Cross-Coupling of Terminal Alkynes

Posted

Mar 16, 2021

10.26434/chemrxiv.14204210.v1

Julieth García-Sánchez, Iván Darío Mora-Vergara Vergara, Daniel R. Molina V., José Antonio Henao-Martínez, Víctor Gabriel Baldovino Medrano

Key Factors During the Milling Stage of the Seed Assisted and Solvent-Free Synthesis of MFI and Catalytic Behavior in the Alkylation of Phenol with Tert-Butyl Alcohol

Posted

Mar 16, 2021

10.26434/chemrxiv.14204231.v1

Xiaoheng Wang, Baixue Li, Jianwen Peng, Bingnan Wang, Anjun Qin, Ben Zhong Tang

Multicomponent Cyclopolymerization of Alkynes, Isocyanides and Isocyanates Toward Heterocyclic Polymers

Posted

Mar 16, 2021

10.26434/chemrxiv.14204453.v1

Taeho Kang, Nana Kim, Peter Cheng, Hao Zhang, Klement Foo, Keary Engle

Nickel-Catalyzed 1,2-Carboamination of Alkenyl Alcohols

Posted

Mar 16, 2021

10.26434/chemrxiv.14195426.v1

Nicholas S. Akins, Nisha Mishra, Hannah M. Harris, Narendar Dudhipala, Seong Jong Kim, Adam W. Keasling, Soumyajit Majumdar, Jordan K. Zjawiony, Nicole Ashpole, Hoang V. Le

6,5-Fused Ring, C2-Salvinorin Ester, Dual Kappa and Mu Opioid Receptor Agonists as Analgesics Devoid of Anxiogenic Effects

Posted

Mar 16, 2021

10.26434/chemrxiv.14204834.v1

Hans Renata, Emily Shimizu, Christian Zwick

Regiodivergent Biocatalytic Hydroxylation of L-Glutamine Facilitated by Characterization of Non-Heme Dioxygenases from Non-Ribosomal Peptide Biosyntheses

Posted

Mar 16, 2021

10.26434/chemrxiv.14206172.v1

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Posted

Mar 16, 2021

10.26434/chemrxiv.13521377.v2

David Zanders, Ji Liu, Jorit Obenlüneschloß, Claudia Bock, Detlef Rogalla, Lukas Mai, Michael Nolan, Sean Barry, Anjana Devi

Cobalt Metal ALD: Understanding the Mechanism and Role of Zink Alkyl Precursors as Reductants for Low Resistivity Co Thin Films

Posted

Mar 16, 2021

10.26434/chemrxiv.14206619.v1

Ashley M. Hancock, Minjung Son, Muath Nairat, Tiejun Wei, Lars J. C. Jeuken, Christopher D. P. Duffy, Gabriela S. Schlau-Cohen, Peter G. Adams

Ultrafast Energy Transfer Between Lipid-Linked Chromophores and Plant Light-Harvesting Complex II

Posted

Mar 16, 2021

10.26434/chemrxiv.14207348.v1

Guillaume Le Breton, Oriane Bonhomme, Pierre-François Brevet, Emmanuel Benichou, Claire Loison

Hyperpolarizability of Water at the Air-Vapor Interface: Numerical Modeling Questions Standard Experimental Approximations

Posted

Mar 16, 2021

10.26434/chemrxiv.14216837.v1

Kuhali Das, Koushik Sarkar, Biplab Maji

Manganese Catalyzed Anti-Markovnikov Hydroamination of Allyl Alcohols via Hydrogen Borrowing Catalysis

Posted

Mar 16, 2021

10.26434/chemrxiv.14216921.v1

Michael Strauss, Manping Jia, Austin Evans, Ioannina Castano, Rebecca Li, Xavier Aguilar-Enriquez, Emily Roesner, Jeremy Swartz, Anton Chavez, Alan E. Enciso, J. Fraser Stoddart, Marco Rolandi, William Dichtel

Diverse Proton-Conducting Nanotubes via a Tandem Macrocyclization and Assembly Strategy

Posted

Mar 16, 2021

10.26434/chemrxiv.14217089.v1

Jordan N. Bentley, Selvyn A. Simoes, Ekadashi Pradhan, Tao Zeng, Chris Caputo

The Synthesis Properties and Reactivity of Lewis Acidic Aminoboranes

Posted

Mar 16, 2021

10.26434/chemrxiv.14217263.v1

Georgios Toupalas, Bill Morandi

Non-Innocent Electrophiles Unlock Exogenous Base-Free Coupling Reactions

Posted

Mar 16, 2021

10.26434/chemrxiv.14217314.v1

Junnan Li, Nikolay Kornienko

Probing Electrosynthetic Reactions with Furfural on Copper Surfaces

Posted

Mar 16, 2021

10.26434/chemrxiv.14219228.v1

Abhoy Karmakar, Srija Mukhopadhyay, Pierre Gachod, Arturo Gomez, Guy Bernard, Alex Brown, Vladimir Michaelis

Uncovering Halide Mixing and Octahedral Dynamics in Vacancy-Ordered Double Perovskites by Multinuclear Magnetic Resonance Spectroscopy

Posted

Mar 16, 2021

10.26434/chemrxiv.14219450.v1

Jarod Fincher, Katerina Djambazova, Dustin R. Klein, Martin Dufresne, Lukasz Migas, Raf Van de Plas, Richard Caprioli, Jeffrey Spraggins

Molecular Mapping of Neutral Lipids using Silicon Nanopost Arrays and TIMS Imaging Mass Spectrometry

Posted

Mar 16, 2021

10.26434/chemrxiv.14216963.v1

Abraham Colin-Molina, Jessica Arcudia, Eliseo R. López-López, Marcus J. Jellen, Ma. Carmen García-González, Gabriel Merino, Braulio Rodríguez-Molina

Multicomponent Crystals with Two Fast Reorienting Constituents: Mutually Affected Rotation of DABCO and THF

Posted

Mar 16, 2021

10.26434/chemrxiv.14219726.v1

Jacob Garcia, Lauren Heald, ryan shaffer, Scott Sayres

Oscillation in Excited State Lifetimes with Size of Sub-Nanometer Neutral (TiO2)n Clusters Observed with Ultrafast Pump-Probe Spectroscopy

Posted

Mar 16, 2021

10.26434/chemrxiv.14219816.v1

Ingrid Fatima Zattoni, Luciano F. Huergo, Edileusa C. M. Gerhardt, Jeanine M. Nardin, Alexia Marques Fernandes dos Santos, Fabiane Gomes de Moraes Rego, Geraldo Picheth, Vivian Rotuno Moure, Glaucio Valdameri

Multiplexed Flow Cytometric Approach for Detection of Anti-SARS-CoV-2 IgG, IgM and IgA Using Beads Covalently Coupled to the Nucleocapsid Protein

Posted

Mar 17, 2021

10.26434/chemrxiv.14219999.v1

Theodore A. Cohen, Yunping Huang, Nico A. Bricker, Connor S. Juhl, Tyler J. Milstein, J. Devin MacKenzie, Christine K. Luscombe, Daniel R. Gamelin

Modular Zwitterion-Functionalized Poly(Isopropyl Methacrylate) Polymers for Hosting Luminescent Lead-Halide Perovskite Nanocrystals

Posted

Mar 17, 2021

10.26434/chemrxiv.14219879.v1

Xiao Ren, Tianze Wu, Yuanmiao Sun, Yan Li, Guoyu Xian, Xianhu Liu, Chengmin Sheng, Jose Gracia, Hong-jun Gao, Haitao Yang, Zhichuan J. Xu

Spin-Polarized Oxygen Evolution Reaction Under Magnetic Field

Posted

Mar 17, 2021

10.26434/chemrxiv.14221685.v1

Christopher Jones, Laurence J. Kershaw Cook, David Marquez-Gamez, Konstantin V. Luzyanin, Jonathan Steed, Anna Slater

High Yielding Flow Synthesis of a Macrocyclic Molecular Hinge

Posted

Mar 17, 2021

10.26434/chemrxiv.14222303.v1

Maxime Bouquin, Florian Jaroschik, Marc Taillefer

Versatile and Ligand-Free Copper-Catalyzed α-Arylations of Aromatic Ketones Using Diaryliodonium Salts

Posted

Mar 17, 2021

10.26434/chemrxiv.14222372.v1

Jordan Cox, Mike Kellogg, Matthew Bain, Stephen E. Bradforth, Steven Lopez

Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene

Posted

Mar 17, 2021

10.26434/chemrxiv.13727932.v3

Madushani Dharmarwardana, Srimanta Pakhira, Raymond P. Welch, Carlos Caicedo Narvaez, Michael A. Luzuriaga, Bhargav S. Arimilli, Gregory T. McCandless, Babak Fahimi, Jose Mendoza-Cortes, Jeremiah J. Gassensmith

Rapidly Reversible Organic Crystalline Switch for Conversion of Heat into Mechanical Energy

Posted

Mar 17, 2021

10.26434/chemrxiv.12657230.v5

Sven Kochmann, Nikita A. Ivanov, Kevin S. Lucas, Sergey Krylov

Topino: A Graphical Tool for Quantitative Assessment of Molecular Stream Separations

Posted

Mar 17, 2021

10.26434/chemrxiv.13515086.v2

Yunhua Chen, Rick Dorn, Michael Hanrahan, Lin Wei, Rafael Blome-Fernandez, Alan Medina-Gonzalez, Marquix Adamson, Anne Flintgruber, Javier Vela, Aaron Rossini

Revealing the Surface Structure of CdSe Nanocrystals by Dynamic Nuclear Polarization-Enhanced 77Se and 113Cd Solid-State NMR Spectroscopy

Posted

Mar 17, 2021

10.26434/chemrxiv.14224148.v1

Evgeny Tretyakov, Pavel Petunin, Svetlana Zhivetyeva, Dmitry Gorbunov, Nina Gritsan, Matvey V. Fedin, Dmitri V. Stass, Rimma I. Samoilova, Irina Bagryanskaya, Artem Bogomyakov, Maxim Kazantsev, Pavel Postnikov, Marina Trusova, Victor Ovcharenko

Platform for High-Spin Molecules: A Verdazyl-Nitronyl Nitroxide Triradical with Quartet Ground State

Posted

Mar 17, 2021

10.26434/chemrxiv.14224139.v1

Chemical Education

10.26434/chemrxiv.14226065.v1

Covalent d-Block Organometallics: Teaching Lewis Structures and sd/sd2 Hybridization Gives Students Additional Explanations and Powerful Predictive Tools

Ulrich Fekl

Posted

Mar 17, 2021

Gayashani Ginige, Youngdong Song, Brian Olsen, Erik Luber, Cafer Yavuz, Jillian Buriak

Solvent Vapor Annealing, Defect Analysis, and Optimization of Self-assembly of Block Copolymers Using Machine Learning Approaches

Posted

Mar 17, 2021

10.26434/chemrxiv.14226554.v1

Isaac Ramphal, Mark Shapero, Daniel Neumark

Photodissociation Dynamics of the Cyclohexyl Radical from the 3p Rydberg State at 248 nm

Posted

Mar 17, 2021

10.26434/chemrxiv.14226836.v1

Satoshi Ishii, Shogo Yoshimoto, Katsutoshi Hori

Single-Cell Adhesion Force Mapping of a Highly Sticky Bacterium in Liquid

Posted

Mar 18, 2021

10.26434/chemrxiv.14221709.v1

Tianze Wu, Xiao Ren, Yuanmiao Sun, Shengnan Sun, Guoyu Xian, Günther G. Scherer, Adrian C. Fisher, Daniel Mandler, Joel Ager, Alexis Grimaud, Junling Wang, Chengmin Sheng, Haitao Yang, Jose Gracia, Hong-jun Gao, Zhichuan J. Xu

Controlled Surface Reconstruction on Ferromagnetic Oxides: Spin Pinning Effect to the Oxyhydroxide Layer and Its Enhanced Oxygen Evolution Activity

Posted

Mar 18, 2021

10.26434/chemrxiv.14227388.v1

Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Hidetsugu Shiozawa

Room Temperature Synthesis of Cu-BTC Coordination Polymer and Metal-Organic Framework by pH Control

Posted

Mar 18, 2021

10.26434/chemrxiv.14229254.v1

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

Unusual Aggregation Properties of Single Amino Acid L-Lysine Hydrochloride

Posted

Mar 18, 2021

10.26434/chemrxiv.14152976.v1

Agriculture and Food Chemistry

Jörg Rau, Ekkehard Hiller, Annegret Männig, Martin Dyk, Olivera Wenninger, Philipp Stoll, Gudrun Wibbelt, Pat Schreiter

Animal Species Identification of Meat Using MALDI-TOF Mass Spectrometry

Posted

Mar 18, 2021

10.26434/chemrxiv.14229413.v1

Klas Bratteby, Vladimir Shalgunov, Umberto Maria Battisti, Ida Nymann Petersen, Sara Lopes van den Broek, Tomas G Ohlsson, Nic Gillings, Maria Erlandsson, Matthias Herth

Insights into Elution of Anion Exchange Cartridges: Opening the Path towards Aliphatic 18F-Radiolabeling of Base-Sensitive Tracers

Posted

Mar 18, 2021

10.26434/chemrxiv.14229491.v1

Alonso Gamero-Quijano, Shayon Bhattacharya, Pierre-André Cazade, Andrés F. Molina-Osorio, Cillian Beecher, Ahmed Djeghader, Tewfik Soulimane, Manuel Dossot, Damien Thompson, Grégoire Herzog, Micheal D. Scanlon

Modulating the Pro-apoptotic Activity of Cytochrome c at a Biomimetic Electrified Interface

Posted

Mar 18, 2021

10.26434/chemrxiv.14229605.v1

Giovanni Cincilla, Simone Masoni, Jascha Blobel

Individual & Collective Human Intelligence in Drug Design: Evaluating the Search Strategy

Posted

Mar 18, 2021

10.26434/chemrxiv.13354328.v2

Johanna-Barbara Linse, Jochen S. Hub

Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

Posted

Mar 18, 2021

10.26434/chemrxiv.14229755.v1

Sebastian Ponath, Chetan Joshi, Amy T. Merrill, Volker Schmidts, Kim Greis, Maike Lettow, Manuela Weber, Simon Steinhauer, Kevin Pagel, Christina Thiele, Dean Tantillo, Mathew Vetticatt, Mathias Christmann

On Stereocontrol in Organocatalytic α-Chlorinations of Aldehydes

Posted

Mar 18, 2021

10.26434/chemrxiv.14229875.v1

Srikanth Nayak, Raju R. Kumal, Zhu Liu, Baofu Qiao, Aurora Clark, Ahmet Uysal

Origins of Clustering of Metalate-Extractant Complexes in Liquid-Liquid Extraction

Posted

Mar 18, 2021

10.26434/chemrxiv.13500960.v2

Jason Sanchez, Govinda KC, Julian Franco, Jesus Garcia, suman sirimulla

BiasNet: A model to predict ligand bias towards GPCR signaling

Posted

Mar 18, 2021

10.26434/chemrxiv.13202846.v2

Martina Cirulli, Enrico Salvadori, Zhi-Hui Zhang, Michael Dommett, Floriana Tuna, Heiko Bamberger, James Lewis, Amanpreet Kaur, Graham Tizzard, Joris van Slageren, Rachel Crespo Otero, Stephen Goldup, Maxie Roessler

Rotaxane CoII Complexes as Field-Induced Single-Ion Magnets

Posted

Mar 18, 2021

10.26434/chemrxiv.14230058.v1

Alexander A. Malär, Laura A. Völker, Riccardo Cadalbert, Lauriane Lecoq, Matthias Ernst, Anja Böckmann, Beat H. Meier, Thomas Wiegand

Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding

Posted

Mar 18, 2021

10.26434/chemrxiv.14230043.v1

Niels R.M. Reintjens, Liubov Yakovlieva, Nittert Marinus, Johan Hekelaar, Francesca Nuti, Anna Maria Papini, Martin D. Witte, Adriaan J. Minnaard, Marthe Walvoort

Site-Selective Palladium-Catalyzed Oxidation of Glucose in Glycopeptides

Posted

Mar 18, 2021

10.26434/chemrxiv.14230244.v1

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

Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl

Posted

Mar 18, 2021

10.26434/chemrxiv.14226833.v1

Shaun Kelsey, Amit Kumar, Allen G. Oliver, Victor W. Day, James Blakemore

Promotion and Tuning of the Electrochemical Reduction of Hetero- and Homobimetallic Zinc Complexes

Posted

Mar 18, 2021

10.26434/chemrxiv.14230406.v1

Kwabena Ofori-Atta, Clayton Springer

The Price is Right: Predicting Reagent Prices

Posted

Mar 18, 2021

10.26434/chemrxiv.14233103.v1

Alice Capecchi, Xingguang Cai, Hippolyte Personne, Thilo Köhler, Christian van Delden, Jean-Louis Reymond

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Posted

Mar 18, 2021

10.26434/chemrxiv.14233418.v1

Govinda KC, Giovanni Bocci, Srijan Verma, Mahmudulla Hassan, Jayme Holmes, Jeremy Yang, suman sirimulla, Tudor I. Oprea

A machine learning platform to estimate anti-SARS-CoV-2 activities

Posted

Mar 19, 2021

10.26434/chemrxiv.12915779.v3

Yuliana Zabolotna, Peter Ertl, Dragos Horvath, Fanny Bonachera, Gilles Marcou, Alexandre Varnek

NP Navigator: a New Look at the Natural Product Chemical Space

Posted

Mar 19, 2021

10.26434/chemrxiv.14236457.v1

Diego Garay-Ruiz, Carles Bo, Diego Garay Ruiz

Human-Readable SMILES: Translating Cheminformatics to Chemistry

Posted

Mar 19, 2021

10.26434/chemrxiv.14230034.v1

Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J Logsdail

Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide

Posted

Mar 19, 2021

10.26434/chemrxiv.14236466.v1

Ezgi Gulcay, Paul Iacomi, Youngsang Ko, Jong-San Chang, Guillaume Rioland, Sabine Devautour-Vinot, Guillaume Maurin

Breaking the Upper Bound of Siloxane Uptake: Metal-Organic Frameworks as an Adsorbent Platform

Posted

Mar 19, 2021

10.26434/chemrxiv.14222261.v1

10.26434/chemrxiv.14075900.v2

Statistical Treatment of Activity and Durability of Electrocatalysts with Distributed Binding Energies

Jun Huang

Posted

Mar 19, 2021

Guy Jacoby, Merav Segal Asher, Tamara Ehm, Inbal Abutbul-Ionita, Hila Shinar, Salome Azoulay-Ginsburg, Dganit Danino, Michael M. Kozlov, Roey J. Amir, Roy Beck

Order from Disorder with Intrinsically Disordered Peptide Amphiphiles

Posted

Mar 19, 2021

10.26434/chemrxiv.14236886.v1

P. Rafael Donnarumma, Sahara Frojmovic, Hudson de Aguiar Bicalho, Hatem M. Titi, Ashlee J Howarth

Synthetic Approaches for Accessing Rare-Earth Analogues of UiO-66

Posted

Mar 19, 2021

10.26434/chemrxiv.14227109.v1

Jeremy Demarteau, alexander epstein, Peter Christensen, Mark Abubekerov, hai wang, Simon J Teat, Trevor Seguin, Christopher Chan, Corinne D. Scown, Thomas Russell, Jay Keasling, Kristin Persson, Brett Helms

Circularity in Mixed Plastics Chemical Recycling Enabled by Variable Rates of Polydiketoenamine Hydrolysis

Posted

Mar 19, 2021

10.26434/chemrxiv.14228576.v1

Ettore Fois, Mario Oriani, gloria tabacchi

A Post-HF Approach to the Sunscreen Octyl Methoxycinnamate

Posted

Mar 19, 2021

10.26434/chemrxiv.13671226.v2

M. Soledade C. Pedras, Mahla Alavi, Abbas Abdoli

Phytoalexins and Signalling Metabolites Produced in the Wild Crucifer Neslia Paniculata: Camalexins and Arabidopsides

Posted

Mar 19, 2021

10.26434/chemrxiv.14166866.v2

Cara-Lena Nies, Michael Nolan

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Posted

Mar 19, 2021

10.26434/chemrxiv.14237336.v1

Kate Jesse, Mu-Chieh Chang, Alexander S. Filatov, John Anderson

Iron(II) Complexes Featuring a Redox-Active Dihydrazonopyrrole Ligand

Posted

Mar 19, 2021

10.26434/chemrxiv.14237690.v1

Susanne Fischer, Simon Renner, Adrian Daniel Böse, Christian Slugovc

Electron Rich Triarylphosphines as Nucleophilic Catalysts for Oxa-Michael Reactions

Posted

Mar 19, 2021

10.26434/chemrxiv.14241953.v1

Evgeniy Redekop, Niclas Johansson, Esko Kokkonen, Samuli Urpelainen, Felipe Lopes da Silva, Mikko Kaipio, Heta-Elisa Nieminen, Foqia Rehman, Ville Miikkulainen, Mikko Ritala, Unni Olsbye

Synchronizing Gas Injections and Time-Resolved Data Acquisition for Perturbation-Enhanced APXPS Experiments

Posted

Mar 19, 2021

10.26434/chemrxiv.13241444.v2

Yusuke Sato, Masahiro Takinoue

Pattern Regulation of DNA Hydrogels Formed by Lateral Phase Separation of DNA Nanostructures on Water-in-Oil Droplet Interfaces

Posted

Mar 19, 2021

10.26434/chemrxiv.14245532.v1

Tiffany Poynder, Analia Orue, Tania _, Lachlan Sharp-Bucknall, Matthew Flynn, David J. D. Wilson, Kasun Athukoroala, Jack K. Clegg, Jason Dutton

On the Activation of PhICl2 with Pyridine

Posted

Mar 19, 2021

10.26434/chemrxiv.14245712.v1

Mickaël Avanthay, Robin Bedford, Callum Begg, Dietrich Böse, Jonathan Clayden, Sean Davis, Jean-Charles Eloi, Georgy P. Goryunov, Ingo V. Hartung, Joseph Heeley, Kirill A. Khaikin, Matthew Kitching, Johannes Krieger, Pavel S. Kulyabin, Alastair Lennox, Roberto Nolla-Saltiel, Natalie E. Pridmore, Benjamin J. S. Rowsell, Hazel A. Sparkes, Dmitry V. Uborsky, Alexander Z. Voskoboynikov, Mark Walsh, Harry J. Wilkinson

Amine-Catalysed Suzuki–Miyaura-Type Coupling? the Identification and Isolation of the Palladium Culprits.

Posted

Mar 19, 2021

10.26434/chemrxiv.14237288.v1

Yevhen Cherniavskyi, Svetlana Baoukina, Bryan W. Holland, D. Peter Tieleman

Lipid Bilayer Structure Refinement with SAXS/SANS Based Restrained Ensemble Molecular Dynamics

Posted

Mar 22, 2021

10.26434/chemrxiv.14182763.v2

Laura. H. John, Gail. M. Preston, Mark S. P. Sansom, Luke Clifton

Large Scale Membrane Movement Induced by a Cation Switch

Posted

Mar 22, 2021

10.26434/chemrxiv.13603325.v2

Benedikt Grau, Maximilian Dill, Frank Hampel, Axel Kahnt, Norbert Jux, Svetlana B. Tsogoeva

Metal-Free Four-Step Domino Reaction Enables Fully Controlled Non-Statistical Synthesis of Hexaarylbenzene with Six Different Aryl Groups

Posted

Mar 22, 2021

10.26434/chemrxiv.14248463.v1

Olga Gigopulu, Nikola Geskovski, Gjoshe Stefkov, Veronika Stoilkovska Gjorgievska, Irena Slaveska Spirevska, Christian Huck, Petre Makreski

Synergistic Use of FTIR Spectroscopy and TG to Elucidate the Solid State THCA Decarboxylation Reaction Kinetics in THCA Standard and Cannabis Flower

Posted

Mar 22, 2021

10.26434/chemrxiv.14216561.v1

Lorenzo Gualandi, Paola Franchi, Elisabetta Mezzina, Stephen Goldup, marco lucarini

Spin-Labelled Mechanically Interlocked Molecules as Models for the Interpretation of Biradical EPR Spectra

Posted

Mar 22, 2021

10.26434/chemrxiv.14247224.v1

Richard Swartwout, Rahul Patidar, Emma Belliveau, Benjia Dou, David Beynon, Peter Greenwood, Nicole Moody, Dane W. deQuilettes, Moungi Bawendi, Trystan M. Watson, Vladimir Bulovic

Predicting Low Toxicity and Scalable Solvent Systems for High Speed Roll-to-Roll Perovskite Manufacturing

Posted

Mar 22, 2021

10.26434/chemrxiv.13221851.v2

Michael R. Reynolds, Fraser S. Pick, John Hayward, John F. Trant

A Concise Synthesis of a Methyl Ester 2-Resorcinarene: A Chair-Conformation Macrocycle

Posted

Mar 22, 2021

10.26434/chemrxiv.14252861.v1

C. Meric Guvenc, sinan balci

Seed Mediated Synthesis of Colloidal Halide Perovskite Nanoplatelets

Posted

Mar 22, 2021

10.26434/chemrxiv.14252681.v1

Yang Gao, david hill, wei hao, Brendon J. McNicholas, julien Vantourout, Ryan Hadt, Sarah Reisman, Donna Blackmond, Phil Baran

Electrochemical Nozaki–Hiyama–Kishi Coupling: Scope, Applications, and Mechanism

Posted

Mar 22, 2021

10.26434/chemrxiv.14251787.v1

Dongyang Zhu, Yifan Zhu, Qianqian Yan, Fangxin Liu, Pingfeng Yu, Chia-Ping Tseng, Nicholas Tjahjono, Po-Chun Huang, Muhammad M. Rahman, Eilaf Egap, Pulickel M. Ajayan, Rafael Verduzco

Crystalline Covalent Organic Framework Aerogels

Posted

Mar 22, 2021

10.26434/chemrxiv.14252351.v1

Nino Läubli, Michael Gerlt, Alexander Wüthrich, Renard Lewis, Naveen Shamsudhin, Ulrike Kutay, Daniel Ahmed, Jürg Dual, Bradley J. Nelson

Embedded Microbubbles for Acoustic Manipulation of Single Cells and Microfluidic Applications

Posted

Mar 22, 2021

10.26434/chemrxiv.14252393.v1

Urbi Pal, Dmitrii Rakov, Bingyu Lu, Baharak Sayahpour, Fangfang Chen, Binayak Roy, Douglas R. MacFarlane, Michel Armand, Patrick C. Howlett, Ying Shirley Meng, Maria Forsyth, Dmitrii A. Rakov

Interphase Control in Lithium Metal Batteries Through Electrolyte Design

Posted

Mar 22, 2021

10.26434/chemrxiv.14254109.v1

Nicolaas P. van Leest, Bas de Bruin

Revisiting the Electronic Structure of Cobalt-Porphyrin Nitrene and Carbene Radicals with NEVPT2-CASSCF Calculations: Doublet versus Quartet Ground States

Posted

Mar 22, 2021

10.26434/chemrxiv.14254289.v1

Nicolas G Hörmann, Karsten Reuter

Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes

Posted

Mar 22, 2021

10.26434/chemrxiv.14248889.v1

Julia Madden, Colm Barrett, Fathima Laffir, Michael Thompson, Paul Galvin, Alan O'Riordan

On-Chip Glucose Detection Based on Glucose Oxidase Encapsulated on a Platinum Modified Gold Microband Electrode

Posted

Mar 22, 2021

10.26434/chemrxiv.14249057.v1

Nikolina Makivic, Jae-Young Cho, Kenneth D. Harris, Jean-Marie Tarascon, Benoit Limoges, Véronique Balland

Evidence of Bulk Proton Insertion in Nanostructured Anatase and Amorphous TiO2 Electrodes

Posted

Mar 23, 2021

10.26434/chemrxiv.14254298.v1

Vivekshinh Kshtriya, Bharti Koshti, Nidhi Gour

Controlled Morphological Changes in Self-Assembled Structures Formed by Fmoc Variants of Threonine and Serine

Posted

Mar 23, 2021

10.26434/chemrxiv.14255477.v1

Anna Skwarska, Ewen Calder, Deborah Sneddon, Hannah Bolland, Maria Odyniec, Ishna N. Mistry, Jennifer Martin, Lisa Folkes, Ester M. Hammond, Stuart Conway

Development and pre-clinical testing of a novel hypoxia-activated KDAC inhibitor

Posted

Mar 23, 2021

10.26434/chemrxiv.13502706.v2

Jenny Phan, Julia Rehbein

Mechanistic Investigations Towards a Successful PET with Breslow-Intermediates

Posted

Mar 23, 2021

10.26434/chemrxiv.14061392.v2

10.26434/chemrxiv.14256599.v1

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

Satoshi Endo

Posted

Mar 23, 2021

Jingjie Ge, Riccardo Ruixi Chen, Xiao Ren, Xia Li, Jiawei Liu, Samuel Jun Hoong Ong, Junling Wang, Zhichuan J. Xu

Ferromagnetic–Antiferromagnetic Coupling Core–Shell Nanoparticles with Spin Conservation for Water Oxidation

Posted

Mar 23, 2021

10.26434/chemrxiv.14256683.v1

Asim Najibi, Marcos Casanova Paez, Lars Goerigk

An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

Posted

Mar 23, 2021

10.26434/chemrxiv.14257274.v1

10.26434/chemrxiv.12854927.v5

Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection

FNU Srinidhi

Posted

Mar 23, 2021

Riccardo Capelli, Andrea Gardin, Charly Empereur-mot, Giovanni Doni, Giovanni M. Pavan

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Posted

Mar 23, 2021

10.26434/chemrxiv.14039834.v3