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Polymer Science

Working Paper

A Natural Rubber Waste Derived Surfactant for High Internal Phase Emulsion Templating of Poly(dicyclopentadiene)

Viktor Schallert, Christian Slugovc

Posted

Feb 01, 2021

10.26434/chemrxiv.13660988.v1

Theoretical and Computational Chemistry

Working Paper

Identification of the Core Chemical Structure in SureChEMBL Patents

Maria J. Falaguera, Jordi Mestres

Posted

Feb 01, 2021

10.26434/chemrxiv.13660994.v1

Theoretical and Computational Chemistry

Working Paper

Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu

Posted

Feb 01, 2021

10.26434/chemrxiv.13064225.v2

Physical Chemistry

Working Paper

Outstanding Nobility Observed in Cu5 Clusters Reveals the Key Role of Collective Quantum Effects

David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo-López, Patricia López-Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, Andreas W. Hauser, Giampaolo Barone, Cristián Huck-Iriart, Carlos Escudero, Juan Carlos Hernández-Garrido, José Calvino, Miguel Lopez-Haro, Maria Pilar de Lara-Castells, Felix G. Requejo, M. Arturo López-Quintela

Posted

Feb 01, 2021

10.26434/chemrxiv.13661081.v1

Catalysis

Working Paper

Microwave-Assisted Synthesis of 3,4-Dihydropyrimidin-2(1H)-Ones Using Acid-Functionalized Mesoporous Polymer

Bishwajit Changmai, Kalyani Rajkumari, diparjun das, Samuel Lalthazuala Rokhum

Posted

Feb 01, 2021

10.26434/chemrxiv.13662185.v1

Materials Science

Working Paper

BioAIEgens Derived from Rosin: How Does Molecular Motion Affect Their Photophysical Processes in Solid State?

Xu-Min Cai, Yuting Lin, Ying Li, Xinfei Chen, Zaiyu Wang, Xueqian ZHAO, Shenlin Huang, Zheng Zhao, Ben Zhong Tang

Posted

Feb 01, 2021

10.26434/chemrxiv.13661588.v1

Organometallic Chemistry

Working Paper

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

Thomas Louis-Goff, Huu Vinh Trinh, Eileen Chen, Arnold L. Rheingold, Christian Ehm, Jakub Hyvl

Posted

Feb 01, 2021

10.26434/chemrxiv.13424117.v2

Biological and Medicinal Chemistry

Working Paper

Design and Synthesis of 9-Dialkylamino-6-[(1H-1,2,3-triazol-4-yl)methoxy]-9H-purines

Álvaro Lorente-Macías, Juan J. Díaz-Mochón, María José Pineda de las Infantas y Villatoro, Asier Unciti-Broceta

Posted

Feb 01, 2021

10.26434/chemrxiv.13664516.v1

Polymer Science

Working Paper

Photo Cleavable Thioacetal Block Copolymers for Controlled Release

yongjun men, Tobias Brevé, Huanhuan Liu, Antonia Denkova, Rienk Eelkema

Posted

Feb 01, 2021

10.26434/chemrxiv.13664405.v1

Biological and Medicinal Chemistry

Working Paper

Phosphonofluoresceins: Synthesis, Spectroscopy, and Applications

Joshua Turnbull, Brittany Benlian, Ryan Golden, Evan Miller

Posted

Feb 01, 2021

10.26434/chemrxiv.13665083.v1

Agriculture and Food Chemistry

Working Paper

Engineered Jute Bags for Storing Food Grains within Harrington’s Safe Zone of Seed Moisture Content

Kennedy Odokonyero, Himanshu Mishra, Adair Gallo Junior

Posted

Feb 01, 2021

10.26434/chemrxiv.13664576.v1

Catalysis

Working Paper

Electrolytic Conversion of Bicarbonate Solutions to CO at >500 mA cm-2 and 2.2 V

Zishuai Zhang, Eric W. Lees, Shaoxuan Ren, Aoxue Huang, Curtis P. Berlinguette

Posted

Feb 01, 2021

10.26434/chemrxiv.13665074.v1

Analytical Chemistry

Working Paper

Detection of Metabolite-Protein Interactions in Complex Biological Samples by High-Resolution Relaxometry: Towards Interactomics by NMR

Ziqing Wang, Veronica Ghini, Pavel Kaderavek, Simone Pisano, Milan Zachrdla, Philippe Pelupessy, Morgan Kazmierczak, Thorsten Marquardsen, Jean-Max Tyburn, Guillaume Bouvignies, Giacomo Parigi, Claudio Luchinat, Fabien Ferrage

Posted

Feb 01, 2021

10.26434/chemrxiv.13603301.v2

Chemical Engineering and Industrial Chemistry

Working Paper

Marrying Wright's Law to Thermodynamics for an Ideal Relative Final Cost-predicting Model of Carbon-fuel Substitution

Roland Hermann Pawelke

Posted

Feb 01, 2021

10.26434/chemrxiv.12613049.v2

Theoretical and Computational Chemistry

Working Paper

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Posted

Feb 01, 2021

10.26434/chemrxiv.11770023.v2

Biological and Medicinal Chemistry

Working Paper

Halogen bonding: an underestimated player in membrane-ligand interactions

Rafael Nunes, Diogo Vila Viçosa, Paulo J. Costa

Posted

Feb 01, 2021

10.26434/chemrxiv.11894547.v3

Organic Chemistry

Working Paper

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity

Felix Plasser, Florian Glöcklhofer

Posted

Feb 01, 2021

10.26434/chemrxiv.13580885.v2

Inorganic Chemistry

Working Paper

Design of Pure Heterodinuclear Lanthanoid Cryptate Complexes

Christian Dirk Buch, Steen Hansen, Dmitri Mitcov, Camilla Mia Tram, Gary Nichol, Euan Brechin, Stergios Piligkos

Posted

Feb 01, 2021

10.26434/chemrxiv.13667729.v1

Polymer Science

Working Paper

Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

Aditi Khot, Brett Savoie

Posted

Feb 01, 2021

10.26434/chemrxiv.13668302.v1

Biological and Medicinal Chemistry

Working Paper

Phytochemical Analysis and Cellular Uptake Study of an Ayurvedic Formulation, Vyaghryadi Kashayam Used in the Clinical Management of COVID-19.

Nandakumar G, Deepu Mohanan, Minsha MG, Rammanohar P

Posted

Feb 02, 2021

10.26434/chemrxiv.13664678.v1

Organometallic Chemistry

Working Paper

Origin of Protonation Side Products in Pd-Catalyzed Decarboxylative Allylation Reactions: Evidence for In Situ Modification of Triphenylphosphine Ligand

Monica A. Gill, Samuel W. J. Shields, Jeff Manthorpe

Posted

Feb 02, 2021

10.26434/chemrxiv.13669235.v1

Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

Yejian Wu, Chengyun Zhang, Ling Wang, Hongliang Duan

Posted

Feb 02, 2021

10.26434/chemrxiv.13669214.v1

Theoretical and Computational Chemistry

Working Paper

Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors

Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Hopmann

Posted

Feb 02, 2021

10.26434/chemrxiv.13669951.v1

Catalysis

Working Paper

Interrogation of O-ATRP Activation Conducted by Singlet and Triplet Excited States of Phenoxazine Photocatalysts

Yisrael M. Lattke, Daniel Corbin, Steven M. Sartor, Blaine G. McCarthy, Garret Miyake, Niels Damrauer

Posted

Feb 02, 2021

10.26434/chemrxiv.13670158.v1

Physical Chemistry

Working Paper

Active Coacervate Droplets Are Protocells That Grow and Resist Ostwald Ripening

Karina K. Nakashima, Merlijn H. I. van Haren, Alain A. M. André, Irina Robu, Evan Spruijt

Posted

Feb 02, 2021

10.26434/chemrxiv.13670212.v1

Organic Chemistry

Working Paper

Correlation Between Yield and Reduced Mass of Raw Materials in Enzymatic Reactions

Masatoshi Kawashima

Posted

Feb 02, 2021

10.26434/chemrxiv.13670737.v1

Organic Chemistry

Working Paper

Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects

Anna Lucia de Marco, Davide Bochicchio, Andrea Gardin, Giovanni Doni, Giovanni M. Pavan

Posted

Feb 02, 2021

10.26434/chemrxiv.13655864.v2

Theoretical and Computational Chemistry

Working Paper

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

Posted

Feb 02, 2021

10.26434/chemrxiv.12395120.v2

Analytical Chemistry

Working Paper

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

Alexander Zestos, Hanning Chen

Posted

Feb 02, 2021

10.26434/chemrxiv.13671613.v1

Theoretical and Computational Chemistry

Working Paper

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

Posted

Feb 02, 2021

10.26434/chemrxiv.13663337.v1

Physical Chemistry

Working Paper

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Sharma Yamijala, Hyuna Kwon, Juchen Guo, Bryan Wong

Posted

Feb 02, 2021

10.26434/chemrxiv.13674277.v1

Biological and Medicinal Chemistry

Working Paper

Detection of Nail Oncometabolite SAICAR in Oral Cancer and Its Molecular Interactions with PKM2 Enzyme

Rushikesh Patel, Ajay Kumar, Kiran Bharat Lokhande, K. Venkateswara Swamy, Prof. Sachin C Sarode, Prof. Nilesh Kumar Sharma

Posted

Feb 02, 2021

10.26434/chemrxiv.13668728.v1

Physical Chemistry

Working Paper

Dynamical Decoupling in Water-Glycerol Glasses: A Comparison of Nitroxides, Trityl Radicals and Gadolinium Complexes

Janne Soetbeer, Marthe Millen, Konstantin Zouboulis, Miriam Hülsmann, Adelheid Godt, Yevhen Polyhach, Gunnar Jeschke

Posted

Feb 02, 2021

10.26434/chemrxiv.13678447.v1

Organic Chemistry

Working Paper

Enantioselective Hydroalkylation of α,β-Unsaturated Amides through Reversed syn-Hydrometallation of NiH

Fang Zhou, Shaolin Zhu

Posted

Feb 02, 2021

10.26434/chemrxiv.13681579.v1

Organic Chemistry

Working Paper

Nickel-Catalyzed Benzylic Alkynylation: Migratory Hydroalkynylation and Enantioselective Hydroalkynylation of Olefins with Bromoalkynes

Xiaoli Jiang, Bo Han, Yuhang Xue, Mei Duan, Zhuofan Gui, You Wang, Shaolin Zhu

Posted

Feb 02, 2021

10.26434/chemrxiv.13681432.v1

Organic Chemistry

Working Paper

A Mechanistic Analysis of Trimethylanilinium Salt Degradation: Implications for Methylation and Cross-coupling Applications

Jack B. Washington, Michele Assante, Chunhui Yan, David McKinney, Vanessa Juba, Andrew Leach, Sharon E. Baillie, Marc Reid

Posted

Feb 02, 2021

10.26434/chemrxiv.13681426.v1

Chemical Education

Working Paper

Using Python and Google Colab to Teach Physical Chemistry During Pandemic

Leonardo Baptista

Posted

Feb 02, 2021

10.26434/chemrxiv.13656665.v1

Materials Science

Working Paper

Study on Interface Reaction of BN-Al Composite Materials-ChemRxiv.pdf

Chao Wang, Mengge Dong, Lu Zhang, Xiaozhou Cao, Xiangxin Xue

Posted

Feb 03, 2021

10.26434/chemrxiv.13681792.v1

Energy

Working Paper

A Guide to Water Free Lithium Bis(oxalate) Borate (LiBOB)

Ceren Zor, Yaprak Subaşı, Durata Haciu, Mehmet Somer, Semih Afyon

Posted

Feb 03, 2021

10.26434/chemrxiv.13681765.v1

Materials Science

Working Paper

Colloidal Lyotropic Liquid Crystalline Phases of Two-Dimensional Nanoparticles of Layered Hybrid Organic-Inorganic Metal Halide Perovskites

PEI-XI WANG

Posted

Feb 03, 2021

10.26434/chemrxiv.13692448.v1

Organometallic Chemistry

Working Paper

Mechanism of 8-Aminoquinoline Directed Ni-Catalyzed C(sp3)-H Functionalization: Paramagnetic Ni(II) Species, and the Deleterious Effect of Na2CO3 as a Base

Junyang Liu, Samuel Johnson

Posted

Feb 03, 2021

10.26434/chemrxiv.13667807.v2

Organic Chemistry

Working Paper

Comprehensive Characterization of the Self-Folding Cavitand Dynamics

Ricard López-Coll, Rubén Álvarez-Yebra, Ferran Feixas, Agustí Lledó

Posted

Feb 03, 2021

10.26434/chemrxiv.13370195.v2

Organic Chemistry

Working Paper

A Rearrangement of Allylic Silanols

Shyam Sathyamoorthi, Ranjeet Dhokale, Frederick Seidl

Posted

Feb 03, 2021

10.26434/chemrxiv.13679083.v1

Physical Chemistry

Working Paper

Macroscale Superlubricity and Polymorphism of Long-Chain n-Alcohols

Tom Reddyhoff, James Ewen, Pushkar Deshpande, Mark Frogley, Mark D. Welch, Wren Montgomery

Posted

Feb 03, 2021

10.26434/chemrxiv.13347593.v4

Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Posted

Feb 03, 2021

10.26434/chemrxiv.12764726.v3

Chemical Engineering and Industrial Chemistry

Working Paper

Quasi-3D Modeling of Li-ion Batteries Based on Single 2D Image

Yoichi Takagishi, Tatsuya Yamaue, Takumi Yamanaka

Posted

Feb 03, 2021

10.26434/chemrxiv.13671268.v1

Nanoscience

Working Paper

Local, Single-Molecule Oxidative Cleaving of DNA Origami by C60 on an AFM Tip

Ankita Ray, Cristiana Passiu, S.N Ramakrishna, Antonella Rossi, Akinori Kuzuya, Nicholas D. Spencer, Yoko Yamakoshi

Posted

Feb 03, 2021

10.26434/chemrxiv.13685917.v1

Physical Chemistry

Working Paper

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

Posted

Feb 03, 2021

10.26434/chemrxiv.13688050.v1

Organic Chemistry

Working Paper

General, Divergent Platform for Diastereoselective Synthesis of trans-Cyclooctenes with High Reactivity and Favorable Physiochemical Properties

Jessica E. Pigga, Julia Rosenberger, Andrew Jemas, Samantha Boyd, Olga Dmitrenko, Yixin Xie, Joseph Fox

Posted

Feb 03, 2021

10.26434/chemrxiv.13669160.v1

Organic Chemistry

Working Paper

Mechanistic Studies of Pd-Catalyzed Fluorination of Cyclic Vinyl Triflates: Evidence for in situ Ligand Modification

Yuxuan Ye, Seoung-Tae Kim, Ryan P. King, Mu-Hyun Baik, Stephen L. Buchwald

Posted

Feb 03, 2021

10.26434/chemrxiv.13693540.v1

Earth, Space, and Environmental Chemistry

Working Paper

Prebiotic Photoredox Synthesis from Carbon Dioxide and Sulfite

Ziwei Liu, Long-Fei Wu, Corinna Kufner, Dimitar D. Sasselov, Woodward Fischer, John Sutherland

Posted

Feb 03, 2021

10.26434/chemrxiv.13692772.v1

Organometallic Chemistry

Working Paper

Additive-Free Formic Acid Dehydrogenation Catalyzed by a Cobalt Complex

Nicolas Lentz, Alicia Aloisi, Pierre Thuéry, Emmanuel Nicolas, Thibault Cantat

Posted

Feb 03, 2021

10.26434/chemrxiv.12901925.v3

Catalysis

Working Paper

Methanol Carbonylation over Acid Mordenite: Insights from Ab Initio Molecular Dynamics and Machine Learning Thermodynamic Perturbation Theory

Monika Gešvandtnerová, Dario Rocca, Tomas Bucko

Posted

Feb 03, 2021

10.26434/chemrxiv.13693648.v1

Organic Chemistry

Working Paper

Folding in Place: Design of β-Strap Motifs to Stabilize the Folding of Hairpins with Long Loops

Alexis Richaud, Guangkuan zhao, Stephane Roche, Samir Hobloss

Posted

Feb 03, 2021

10.26434/chemrxiv.12912452.v2

Nanoscience

Working Paper

Laser-induced, Surface Plasmon-enhanced Two-photon Excitation for Efficient Chemical Functionalization of Nanostructured Gold Surfaces

Kitjanit Neranon, Mattias Äslund, Max Yan, Hao Xu, Ying Fu, Ingemar Petermann, Per Björk, Olof Ramstrom

Posted

Feb 04, 2021

10.26434/chemrxiv.13695994.v1

Energy

Working Paper

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Matthew Witman, Gustav Ek, Sanliang Ling, Jeffery Chames, Sapan Agarwal, Justin Chuan-Chi Wong, Mark Allendorf, Martin Sahlberg, Vitalie Stavila

Posted

Feb 04, 2021

10.26434/chemrxiv.13697464.v1

Organic Chemistry

Working Paper

Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

P Rajamalli, Federica Rizzi, Wenbo Li, Michael Jinks, Abhishek Gupta, Beth Laidlaw, Ifor Samuel, Thomas Penfold, Stephen Goldup, Eli Zysman-Colman

Posted

Feb 04, 2021

10.26434/chemrxiv.13696483.v1

Physical Chemistry

Working Paper

Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

Cayo Gonçalves, Raphael D. Levine, Francoise Remacle

Posted

Feb 04, 2021

10.26434/chemrxiv.13702456.v1

Organic Chemistry

Working Paper

Benzyl and Phenyl Glucosinolates Are Metabolized by the Specific Plant Pathogen Alternaria Brassicicola but Not by the Generalist Fungal Pathogens Rhizoctonia Solani or Sclerotinia Sclerotiorum

M. Soledade C. Pedras, Chintamani Thapa, Sajjad Hossain

Posted

Feb 04, 2021

10.26434/chemrxiv.13681603.v1

Organic Chemistry

Working Paper

Cycloparaphenylene-Phenalenyl Radical and Its Dimeric Double Nanohoop

Yong Yang, Olivier Blacque, Sota Sato, Michal Juricek

Posted

Feb 04, 2021

10.26434/chemrxiv.13705516.v1

Biological and Medicinal Chemistry

Working Paper

A Phage-Compatible Strategy to Access Macrocyclic Peptides Featuring Asymmetric Molecular Scaffolds as Cyclization Units

Titia Rixt Oppewal, Johan Hekelaar, Clemens Mayer

Posted

Feb 04, 2021

10.26434/chemrxiv.13705618.v1

Catalysis

Working Paper

Diastereoselective Synthesis of b-Branched a-Amino Acids via Bio-catalytic Dynamic Kinetic Resolution

Fuzhuo Li, Li-Cheng Yang, Jingyang Zhang, Jason Chen, Hans Renata

Posted

Feb 04, 2021

10.26434/chemrxiv.13708201.v1

Biological and Medicinal Chemistry

Working Paper

Preparation of 2-((4-Methylpentan-2-Yl)amino)-5-(Phenylamino)cyclohexa-2,5-Diene-1,4-Dione (6PPD-Quinone), an Environmental Hazard for Salmon

Alon Agua, Ryan Stanton, Michael Pirrung

Posted

Feb 04, 2021

10.26434/chemrxiv.13698985.v1

Biological and Medicinal Chemistry

Working Paper

A New Azo Dye Based Sensor for Selective and Sensitive Detection of Cu(II), Sn(II), and Al(III) Ions

Vivekshinh Kshtriya, Bharti Koshti, Nidhi Gour

Posted

Feb 04, 2021

10.26434/chemrxiv.13708249.v1

Biological and Medicinal Chemistry

Working Paper

Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors

David Quach, Guanghui Tang, Jothi Anantharajan, Nithya Baburajendran, Anders Poulsen, John Wee, Priya Retna, Rong Li, Boping Liu, Doris Tee, Perlyn Kwek, Joma Joy, Wan-Qi Yang, Chong-Jing Zhang, Klement Foo, Thomas Keller, Shao Yao

Posted

Feb 04, 2021

10.26434/chemrxiv.13710097.v1

Nanoscience

Working Paper

Synthesis and Characterization of Novel Ternary Hybrid Nanoparticles as Thermal Additives in H2O

Mohammed Zayan, Abdul Khaliq Rasheed, Akbar John, Shalini Muniandi, leo bay fen, Ahmad Faris

Posted

Feb 04, 2021

10.26434/chemrxiv.13710130.v1

Materials Science

Working Paper

Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available

Andrei Tchougreeff, Evgeny Plekhanov, Richard Dronskowski

Posted

Feb 05, 2021

10.26434/chemrxiv.13675831.v1

Nanoscience

Working Paper

Mapping Organic Functional Groups at Nanosurfaces Using Colloidal Gold Conjugation

Nicolas Debons, Dounia Dems, Thibaud Coradin, Carole Aimé

Posted

Feb 05, 2021

10.26434/chemrxiv.13712311.v1

Catalysis

Working Paper

On the Spatial Design of Co-Fed Amines for Selective Dehydration of Methyl Lactate to Acrylates

Yutong Pang, M. Alexander Ardagh, Manish Shetty, Anargyros Chatzidmitriou, Gaurav Kumar, Bess Vlaisavljevich, Paul Dauenhauer

Posted

Feb 05, 2021

10.26434/chemrxiv.13711168.v1

Theoretical and Computational Chemistry

Working Paper

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan Steinmann, Carine Michel

Posted

Feb 05, 2021

10.26434/chemrxiv.13713328.v1

Materials Chemistry

Working Paper

Cyclotetrabenzoin Acetate: A Macrocyclic Porous Molecular Crystal for CO2 Separations by Pressure Swing Adsorption

Yao-Ting Wang, Corie M. McHale, Xiqu Wang, Chung-Kai Chang, Yu-Chun Chuang, Watchareeya Kaveevivitchai, Ognjen Miljanic, Teng-Hao Chen

Posted

Feb 05, 2021

10.26434/chemrxiv.13710046.v1

Organic Chemistry

Working Paper

Total Synthesis of Ritterazine B

Yasuaki Nakayama, Michael Maser, Tatsuya Okita, Anton V. Dubrovskiy, Taryn L. Campbell, Sarah Reisman

Posted

Feb 05, 2021

10.26434/chemrxiv.13623155.v2

Theoretical and Computational Chemistry

Working Paper

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Rory Crean, Michal Biler, Marc van der Kamp, Alvan C. Hengge, Shina Caroline Lynn Kamerlin

Posted

Feb 05, 2021

10.26434/chemrxiv.13217432.v2

Catalysis

Working Paper

Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Catalyst

Xueli Zheng, Jing Tang, Alessandro Gallo, Jose Antonio Garrido Torres, Xiaoyun Yu, Constantine J Athanitis, Emily May Been, Peter Ercius, Haiyan Mao, Sirine C. Fakra, Chengyu Song, Ryan C. Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui

Posted

Feb 05, 2021

10.26434/chemrxiv.13708570.v1

Theoretical and Computational Chemistry

Working Paper

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Posted

Feb 05, 2021

10.26434/chemrxiv.13234289.v3

Theoretical and Computational Chemistry

Working Paper

Planar Tetracoordinate Carbons in Allene-Type Structures

Meng-hui Wang, Mesías Orozco-Ic, luis leyva-parra, William Tiznado, jorge barroso, Yi-hong Ding, Zhong-hua Cui, Gabriel Merino

Posted

Feb 05, 2021

10.26434/chemrxiv.13717819.v1

Analytical Chemistry

Working Paper

In-Depth Lipidome Annotation Through an Operatively Simple Method Combining Cross-Metathesis Reaction and Tandem Mass Spectrometry

Romain MAGNY, Anne Regazzetti, Karima Kessal, Christophe Baudouin, Stéphane Mélik-Parsadaniantz, Olivier Laprévote, Françoise Brignole-Baudouin, nicolas auzeil, Emmanuel Roulland

Posted

Feb 05, 2021

10.26434/chemrxiv.13713487.v1

Organic Chemistry

Working Paper

Organocatalyzed Photoelectrochemical C−H Amination of Arenes

Zhong-Wei Hou, Hong Yan, Jinshuai Song, Hai-Chao Xu

Posted

Feb 05, 2021

10.26434/chemrxiv.13718392.v1

Biological and Medicinal Chemistry

Working Paper

Multifunctional Inhibitor Mixture for Reducing Bacteria Growth and Corrosion on Marine Grade Steel

Rainier Catubig, Agnes Michalczyk, Wayne Neil, Grant McAdam, John Forsyth, Mahdi Ghorbani, Ruhamah Yunis, Leigh Ackland, Maria Forsyth, Anthony Somers

Posted

Feb 05, 2021

10.26434/chemrxiv.13719649.v1

Chemical Education

Working Paper

Getting Students Back on Track: Persistent Effects of Flipping Accelerated Organic Chemistry on Student Achievement, Study Strategies, and Perceptions of Instruction

Lynn C. Reimer, Kameryn Denaro, Wenliang He, Renee Link

Posted

Feb 08, 2021

10.26434/chemrxiv.9775910.v4

Chemical Engineering and Industrial Chemistry

Working Paper

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

Mark Edward Fuller, Philipp Morsch, Franklin Goldsmith, Karl Alexander Heufer

Posted

Feb 08, 2021

10.26434/chemrxiv.13720105.v1

Inorganic Chemistry

Working Paper

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

Aaron Scott, Julia Vallejo, Arup Sarkar, Lucy Smythe, Emma Regincós Martí, Gary Nichol, Wim Klooster, Simon Coles, Mark Murrie, Rajaraman Gopalan, Stergios Piligkos, Paul J. Lusby, Euan Brechin

Posted

Feb 08, 2021

10.26434/chemrxiv.13720849.v1

Analytical Chemistry

Working Paper

Rationally Designing Simple Rod-Like Amphiphilic NIR-Emissive AIE Probes for Precise In-Vivo Detection of Aβ Fibrils/Plaques at A Super-Early Stage

Yipu Wang, Dong Mei, Xinyi Zhang, Da-Hui Qu, Ju Mei, He Tian

Posted

Feb 08, 2021

10.26434/chemrxiv.13699222.v1

Biological and Medicinal Chemistry

Working Paper

Binding Profile Assessment of N501Y: a More Infectious Mutation on the Receptor Binding Domain of SARS-CoV-2 Spike Protein

Yuzhao Zhang, Xibing He, Viet Hoang Man, Jingchen Zhai, Beihong Ji, Junmei Wang

Posted

Feb 08, 2021

10.26434/chemrxiv.13710961.v2

Materials Science

Working Paper

The Thermodynamic Way of Assessing Reversible Metal Hydride Volume Expansion: Getting a Grip on Metal Hydride Formation Overpotential

Roland Hermann Pawelke

Posted

Feb 08, 2021

10.26434/chemrxiv.10316819.v4

Energy

Working Paper

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Jordi Sastre, Moritz H. Futscher, Lea Pompizi, Abdessalem Aribia, Agnieszka Priebe, Jan Overbeck, Michael Stiefel, Ayodhya N. Tiwari, Yaroslav E. Romanyuk

Posted

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10.26434/chemrxiv.13331084.v2

Energy

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Qian Cheng, yupeng miao, Zhe Liu, James Borovilas, Hanrui Zhang, Shuwei Liu, Haozhen Wang, Xi Chen, Long-Qing Chen, Wei Min, Yuan Yang

Posted

Feb 08, 2021

10.26434/chemrxiv.13726243.v1

Materials Science

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Posted

Feb 08, 2021

10.26434/chemrxiv.13726474.v1

Organic Chemistry

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Jordan D. Galloway, Cristian Sarabia, James C. Fettinger, Hrant Hratchian, Ryan Baxter

Posted

Feb 08, 2021

10.26434/chemrxiv.13726513.v1

Physical Chemistry

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Characterization of Excited States in a Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Molecule Using Time-resolved Infrared Spectroscopy

Yuushi Shimoda, Masaki Saigo, Tomohiro Ryu, Takumi Ehara, Kiyoshi Miyata, Ken Onda

Posted

Feb 08, 2021

10.26434/chemrxiv.13726543.v1

Polymer Science

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Physical Property Scaling Relationships for Polyelectrolyte Complex Micelles

Alexander Marras, Trinity Campagna, Jeffrey Vieregg, Matthew Tirrell

Posted

Feb 08, 2021

10.26434/chemrxiv.13721719.v1

Biological and Medicinal Chemistry

Working Paper

Targeted Isolation of Photoactive Pigments from Mushrooms Yielded a Highly Potent New Photosensitizer: 7,7’-Biphyscion

Fabian Hammerle, Isabella Bingger, Andrea Pannwitz, Alexander Magnutzki, Ronald Gstir, Adriano Rutz, Jean-Luc Wolfender, Ursula Peintner, Bianka Siewert

Posted

Feb 08, 2021

10.26434/chemrxiv.13721770.v1

Earth, Space, and Environmental Chemistry

Working Paper

Importance of Meteorology and Chemistry in Determining Air Pollutant Levels During COVID-19 Lockdown in Indian Cities

Leigh Crilley, Yashar Iranpour, Cora J. Young

Posted

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10.26434/chemrxiv.13724026.v1

Catalysis

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Enhancing The Photocatalytic Conversion Of Pt(IV) Substrates By Flavoprotein Engineering

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Posted

Feb 08, 2021

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Theoretical and Computational Chemistry

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Posted

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10.26434/chemrxiv.13724629.v1

Organic Chemistry

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Yangyang Yang, Jet Tsien, Jonathan Hughes, Byron Peters, Rohan Merchant, Tian Qin

Posted

Feb 08, 2021

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Physical Chemistry

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A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Posted

Feb 09, 2021

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Catalysis

Working Paper

One-Pot Synthesis and Characterization of Biomimetic Copper(I) Complexes

Isabelle Gerz, Chiara Negri, David Wragg, Sigurd Øien-Ødegaard, Mats Tilset, Unni Olsbye, Mohamed Amedjkouh

Posted

Feb 09, 2021

10.26434/chemrxiv.13727857.v1

Biological and Medicinal Chemistry

Working Paper

Enzymatic β-Oxidation of the Cholesterol Side Chain in Mycobacterium Tuberculosis Bifurcates Stereospecifically at Hydration of 3-Oxo-Cholest-4,22- Dien-24-Oyl-CoA

Tianao Yuan, Joshua Werman, Xingyu Yin, Meng Yang, Miguel Garcia-Diaz, Nicole Sampson

Posted

Feb 09, 2021

10.26434/chemrxiv.13728112.v1

Biological and Medicinal Chemistry

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The Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis

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Posted

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Organometallic Chemistry

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Late-Stage Carbon Isotope Exchange of Aryl Nitriles through Ni-Catalyzed C–CN Bond Activation

Sean Reilly, Yu-hong Lam, Sumei Ren, Neil Strotman

Posted

Feb 09, 2021

10.26434/chemrxiv.13724023.v2

Inorganic Chemistry

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Outstanding Enhancement in the Axial Coordination Ability of the Highly Rigid Cofacial Cyclic Metalloporphyrin Dimer

Ken-ichi Yamashita, Kazuhiro Furutani, Takuji Ogawa

Posted

Feb 09, 2021

10.26434/chemrxiv.13728373.v1

Biological and Medicinal Chemistry

Working Paper

Neutral Metal-Chelating Compounds with High 64Cu Affinity for PET Imaging Applications in Alzheimer’s Disease

Liviu M. Mirica, Yiran Huang, Truc T. Huynh, Liang Sun, Chi-Herng Hu, Wang Yung-Ching, Buck E. Rogers

Posted

Feb 09, 2021

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Materials Science

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Size Isn’t Everything - Compositional Variation in Hybrid Organic-Inorganic Lead Halide Perovskites: Kinetically- versus Thermodynamically-controlled Synthesis

Jiyu Tian, Eli Zysman-Colman, Finlay Morrison

Posted

Feb 09, 2021

10.26434/chemrxiv.13729063.v1

Physical Chemistry

Working Paper

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Serena Rosa Alfarano, Simone Pezzotti, Christopher Stein, Zhou Lin, federico sebastiani, Sarah Funke, Katja Mauelshagen, Claudius Hoberg, Inga kolling, Chun Yu Ma, T Ockelmann, G. Schwaab, Li Fu, JB brubach, roy pascale, Martin Head-Gordon, Marie-Pierre Gaigeot, Kristina Tschulik, martina havenith

Posted

Feb 09, 2021

10.26434/chemrxiv.13721179.v1

Biological and Medicinal Chemistry

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Electron Inventory of the Iron-Sulfur Scaffold Complex HypCD Essential in [NiFe]-Hydrogenase Cofactor Assembly

Sven T. Stripp, Jonathan Oltmanns, Christina S. Müller, David Ehrenberg, Ramona Schlesinger, Joachim Heberle, Lorenz Adrian, Volker Schünemann, Antonio J. Pierik, Basem Soboh

Posted

Feb 09, 2021

10.26434/chemrxiv.13736632.v1

Biological and Medicinal Chemistry

Working Paper

Protein Conjugation with Triazolinediones: Switching from a General Tyrosine-Selective Labeling Method to a Highly Specific Tryptophan Bioconjugation Strategy

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Posted

Feb 09, 2021

10.26434/chemrxiv.13739320.v1

Energy

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Posted

Feb 09, 2021

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

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Feb 09, 2021

10.26434/chemrxiv.13750414.v1

Theoretical and Computational Chemistry

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Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

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Posted

Feb 10, 2021

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Analytical Chemistry

Working Paper

[89Zr]Zr(oxinate)4 Allows Direct Radiolabelling and PET Imaging of Small Extracellular Vesicles

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Posted

Feb 10, 2021

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Catalysis

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Kristal Lopez, Michael Groves

Posted

Feb 10, 2021

10.26434/chemrxiv.12665468.v2

Physical Chemistry

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Posted

Feb 10, 2021

10.26434/chemrxiv.13765819.v1

Theoretical and Computational Chemistry

Working Paper

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Feb 10, 2021

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Physical Chemistry

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Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

Shigenori Tanaka, Shusuke Tokutomi, Ryo Hatada,, Koji Okuwaki, Kazuki Akisawa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki

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Feb 10, 2021

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Theoretical and Computational Chemistry

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Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

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Feb 10, 2021

10.26434/chemrxiv.13029437.v2

Polymer Science

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Immobilization of Nanobodies with Vapor-Deposited Polymer Encapsulation for Robust Biosensors

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Posted

Feb 10, 2021

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Polymer Science

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CO2-Involved and Isocyanide-based Three-component Polymerization toward Functional Heterocyclic Polymers with Self-assembly and Sensing Properties

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Feb 10, 2021

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Materials Science

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The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111) Single Atom Alloys

Scott Simpson

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Feb 10, 2021

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Catalysis

Working Paper

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Posted

Feb 10, 2021

10.26434/chemrxiv.13813691.v1

Organic Chemistry

Working Paper

Figure-of-Eight Helicene Carbon Nanohoop with Möbius Topology

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Posted

Feb 10, 2021

10.26434/chemrxiv.13817498.v1

Materials Science

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Gabriel Sanoja, Xavier P. Morelle, Jean Comtet, C. Joshua Yeh, Matteo Ciccotti, Costantino Creton

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Feb 10, 2021

10.26434/chemrxiv.13712875.v2

Analytical Chemistry

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A Theoretical and Experimental Study of Electrochemical pH Control at Gold Interdigitated Microband Arrays

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Posted

Feb 10, 2021

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Biological and Medicinal Chemistry

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Structure-Guided Design, Synthesis, and Evaluation of 1-Indanone and 1,3-Indandione Derivatives as Ligands for Misfolded α-Synuclein Aggregates

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Posted

Feb 10, 2021

10.26434/chemrxiv.13817243.v1

Catalysis

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Thermochemical Aerobic Oxidation Catalysis in Water Proceeds via Coupled Electrochemical Half-Reactions

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Posted

Feb 10, 2021

10.26434/chemrxiv.13830920.v1

Biological and Medicinal Chemistry

Working Paper

Terphenyl-based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein−Protein Interaction

Damian Muszak, Ewa Surmiak, Jacek Plewka, Katarzyna Magiera-Mularz, Justyna Kocik, Bogdan Musielak, Dominik Sala, Radosław Kitel, Małgorzata Stec, Maciej Siedlar, Alexander Domling, Łukasz Skalniak, Tad Holak

Posted

Feb 11, 2021

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Analytical Chemistry

Working Paper

High-Capacity Reversible Lithium Storage in Defined Microporous Carbon Framework for All Solid-State Lithium Batteries

Luise Bloi, Felix Hippauf, Tom Boenke, Marcus Rauche, Silvia Paasch, Konstantin Schutjajew, Jonas Pampel, Friedrich Schwotzer, Susanne Dörfler, Holger Althues, Martin Oschatz, Eike Brunner, Stefan Kaskel

Posted

Feb 11, 2021

10.26434/chemrxiv.13819373.v1

Physical Chemistry

Working Paper

A Study of K/Ti-co-doped NaAlH₄ on Thermodynamic Tailoring, Surplus Hydrogen Amount and Metal Hydride Molar Volume

Roland Hermann Pawelke

Posted

Feb 11, 2021

10.26434/chemrxiv.13857623.v1

Catalysis

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Silica-supported PdGa Nanoparticles: Metal Synergy for Highly Active and Selective CO2-to-CH3OH Hydrogenation

Scott Docherty, Nat Phongprueksathat, Erwin Lam, Gina Noh, Olga V. Safonova, Atsushi Urakawa, Christophe Copéret

Posted

Feb 11, 2021

10.26434/chemrxiv.13580942.v2

Inorganic Chemistry

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Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites

Benjamin Morgan

Posted

Feb 11, 2021

10.26434/chemrxiv.12349703.v3

Theoretical and Computational Chemistry

Working Paper

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

Kaihua Zhang, Ty Balduf, Marco Caricato

Posted

Feb 11, 2021

10.26434/chemrxiv.13204064.v3

Catalysis

Working Paper

Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

Prajay Patel, Robert Wells, David Kaphan, Massimiliano Delferro, Rex T. Skodje, Cong Liu

Posted

Feb 11, 2021

10.26434/chemrxiv.13694446.v2

Chemical Engineering and Industrial Chemistry

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Artificial Neural Network (FFBP-ANN) Based Grey Relational Analysis for Modeling Dyestuff Solubility in Supercritical CO2 with Ethanol as the Co-Solvent

FNU Srinidhi

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Feb 11, 2021

10.26434/chemrxiv.11973273.v4

Catalysis

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Posted

Feb 11, 2021

10.26434/chemrxiv.13856942.v1

Biological and Medicinal Chemistry

Working Paper

Amyloid β-binding Bifunctional Chelators with Favorable Lipophilicity for 64Cu PET Imaging in Alzheimer’s Disease

Yujue Wang, Truc T. Huynh, Hong-Jun Cho, Wang Yung-Ching, Buck E. Rogers, Liviu M. Mirica

Posted

Feb 11, 2021

10.26434/chemrxiv.13606055.v1

Biological and Medicinal Chemistry

Working Paper

Genetically-Encoded Discovery of Proteolytically Stable Bicyclic Inhibitors of Morphogen NODAL

Jeffrey Y. K. Wong, Raja Mukherjee, Olena Bilyk, Jiayuan Miao, Vivian Triana, Mark Miskolzie, Yu-Shan Lin, Antoine Henninot, John Dwyer, Serhii Kharchenko, Anna Iampolska, Dmitriy Volochnyuk, John J. Postovit, Ratmir Derda

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Feb 11, 2021

10.26434/chemrxiv.13870592.v1

Theoretical and Computational Chemistry

Working Paper

Predicting the Potential Effect of E484K Mutation on the Binding of 28 Antibodies to the Spike Protein of SARS-CoV-2 by Molecular Dynamics Simulation and Free Energy Calculation

Leyun Wu, Cheng Peng, Zhijian Xu, weiliang zhu

Posted

Feb 11, 2021

10.26434/chemrxiv.13897091.v1

Theoretical and Computational Chemistry

Working Paper

Imputation of Missing Gas Permeability Data for Polymer Membranes using Machine Learning

Qi Yuan, Mariagiulia Longo, Aaron Thornton, Neil B. McKeown, Bibiana Comesana-Gandara, Johannes C. Jansen, Kim Jelfs

Posted

Feb 12, 2021

10.26434/chemrxiv.13124993.v2

Catalysis

Working Paper

Absence of Non-Linear Effects Despite Evidence for Catalyst Aggregation

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Posted

Feb 12, 2021

10.26434/chemrxiv.13911659.v1

Analytical Chemistry

Working Paper

An Ultrafast and Flexible LC-MS/MS System Paves the Way for Machine Learning Driven Sample Processing and Data Evaluation in Early Drug Discovery

Tim Häbe, Christian Späth, Steffen Schrade, Wolfgang Jörg, Roderich Süssmuth, Daniel Bischoff, Andreas Luippold

Posted

Feb 12, 2021

10.26434/chemrxiv.13917179.v1

Materials Science

Working Paper

Functions of Magnetic Nanoparticles in Selective Laser Sintering (SLS) 3D Printing of Pharmaceutical Dosage Forms

Yu Zhang, Jiaxiang Zhang, Rishi Thakkar, Amit R Pillai, Jiawei Wang, Anqi Lu, Mohammed Maniruzzaman

Posted

Feb 12, 2021

10.26434/chemrxiv.13925177.v1

Materials Science

Working Paper

Synthesis and Characterization of the Fluorescent Self-Assembled Structures Formed by Benzothiazolone Conjugates and Applications in Cellular Imaging

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

Posted

Feb 12, 2021

10.26434/chemrxiv.13928792.v1

Biological and Medicinal Chemistry

Working Paper

Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities

Bruno Villoutreix, Rajagopal Krishnamoorthy, Ryad Tamouza, Marion Leboyer, Philippe Beaune

Posted

Feb 12, 2021

10.26434/chemrxiv.13643690.v4

Theoretical and Computational Chemistry

Working Paper

Efficient Hierarchical Models for Reactivity of Organic Layers on Semiconductor Surfaces

Jan-Niclas Luy, Mahlet Molla, Lisa Pecher, Ralf Tonner

Posted

Feb 12, 2021

10.26434/chemrxiv.13342037.v2

Organic Chemistry

Working Paper

Synthesis and Configurational Assignment of Vinyl Sulfoximines and Sulfonimidamides

Gregory Craven, Edward L. Briggs, Charlotte Zammit, Alex McDermott, Stephanie Greed, Dominic Affron, Charlotte Leinfellner, Hannah Cudmore, Ruth Tweedy, Renzo Luisi, James Bull, Alan Armstrong

Posted

Feb 15, 2021

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Inorganic Chemistry

Working Paper

Iron (II/III) Halide Complexes Promote the Interconversion of Nitric Oxide and S-nitrosothiols through Reversible Fe-S Interaction

Anna Poptic, Shiyu Zhang

Posted

Feb 15, 2021

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Materials Science

Working Paper

Shear-Mediated Sol-Gel Transition of Regenerated Silk Allows the Formation of Janus-like Microgels

Zenon Toprakcioglu, Tuomas Knowles

Posted

Feb 15, 2021

10.26434/chemrxiv.13909250.v1

Materials Science

Working Paper

Liquid-Phase Exfoliation of Biochars in Green Solvents and Correlation with Solvent Parameters

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Posted

Feb 15, 2021

10.26434/chemrxiv.11571225.v3

Chemical Education

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Alex Colburn, Katharine Levey, Danny O'Hare, Julie Macpherson

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Feb 15, 2021

10.26434/chemrxiv.13760167.v1

Physical Chemistry

Working Paper

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Posted

Feb 15, 2021

10.26434/chemrxiv.13930874.v1

Organic Chemistry

Working Paper

Progress Towards a Large-Scale Synthesis of Molnupiravir (MK-4482, EIDD-2801) from Cytidine

Grace P. Ahlqvist, Catherine P. McGeough, Chris Senanayake, Joseph D. Armstrong, Ajay Yadaw, Sarabindu Roy, Saeed Ahmad, David R. Snead, Tim Jamison

Posted

Feb 16, 2021

10.26434/chemrxiv.13809527.v1

Biological and Medicinal Chemistry

Working Paper

Liquiritin from Glycirrhyza Glabra L (Fabaceae) - a Natural Derived Drug, as a Potential Inhibitor for SARS-CoV-2

Akash Vanzara, Ravi Patel, Amisha Patel, Nimisha Patel, Kapil Yadav, Padamnabhi Nagar

Posted

Feb 16, 2021

10.26434/chemrxiv.13853345.v1

Biological and Medicinal Chemistry

Working Paper

Translation of Collagen Ultrastructure to Biomaterial Fabrication for Material Independent but Highly Efficient Topographic Immunomodulation

matthias ryma, tina tylek, julia liebscher, robin fernandez, christoph böhm, carina blum, wolfgang kastenmüller, georg gasteiger, Jürgen Groll

Posted

Feb 16, 2021

10.26434/chemrxiv.13947575.v1

Biological and Medicinal Chemistry

Working Paper

Enzymatic RNA Production from NTPs Synthesized from Nucleosides and Trimetaphosphate

Fabio Chizzolini, Alexandra Kent, Luiz F. M. Passalacqua, Andrej Lupták

Posted

Feb 16, 2021

10.26434/chemrxiv.13875842.v2

Theoretical and Computational Chemistry

Working Paper

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

Yunhui Ge, David F. Hahn, David Mobley

Posted

Feb 16, 2021

10.26434/chemrxiv.13353410.v2

Analytical Chemistry

Working Paper

Assembly of Model Membrane Nanodiscs for Native Mass Spectrometry

Marius Kostelic, Ciara K. Zak, Hiruni Jayasekera, Michael Marty

Posted

Feb 16, 2021

10.26434/chemrxiv.13954415.v1

Organic Chemistry

Working Paper

Structure Revision of the Lomaiviticins

Lee Joon Kim, Mengzhao Xue, Xin Li, Zhi Xu, Eric Paulson, Brandon Q. Mercado, Hosea Nelson, Seth Herzon

Posted

Feb 16, 2021

10.26434/chemrxiv.13956122.v1

Inorganic Chemistry

Working Paper

Synergistic Effect of Urease and Nitrification Inhibitors in the Reduction of Ammonia Volatilization

Asim Hussain,, Zara Jabeen, Nadia Afsheen, Hamza Rafiq, Zill e Huma, Khalil Ur Rahman, Muhammad Naeem, Abu Hazafa

Posted

Feb 16, 2021

10.26434/chemrxiv.13966805.v1

Theoretical and Computational Chemistry

Working Paper

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz

Posted

Feb 16, 2021

10.26434/chemrxiv.13984028.v1

Theoretical and Computational Chemistry

Working Paper

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

Eduardo Romero-Montalvo, Gino A. DiLabio

Posted

Feb 16, 2021

10.26434/chemrxiv.14024024.v1

Theoretical and Computational Chemistry

Working Paper

Theoretical Studies on the Reactions of Aryl and Hetaryl Thioketones with Nitrilimines

George Baffour Pipim, Ernest Opoku

Posted

Feb 16, 2021

10.26434/chemrxiv.14012888.v1

Physical Chemistry

Working Paper

Screening of Hydrogen Bonding Interactions by a Single Layer Graphene

Babu Gaire, Saranshu Singla, Ali Dhinojwala

Posted

Feb 16, 2021

10.26434/chemrxiv.14004356.v1

Materials Science

Working Paper

Air-Stable and Visible-Light-Active P-Type Organic Long-Persistent-Luminescence System by Using Organic Photoredox Catalyst

Kazuya Jinnai, Ryota Kabe, Zesen Lin, Chihaya Adachi

Posted

Feb 16, 2021

10.26434/chemrxiv.14029313.v1

Organic Chemistry

Working Paper

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Rosemary Goodwin, Mitchell Blyth, Alfred Fung, Leesa Smith, Philip Norcott, Sara Tanovic, Michelle Coote, Nicholas White

Posted

Feb 16, 2021

10.26434/chemrxiv.14030342.v1

Biological and Medicinal Chemistry

Working Paper

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Tim M. G. MacKenzie, Fayal Abderemane-Ali, Catherine E. Garrison, Daniel L. Minor Jr., Justin Du Bois

Posted

Feb 16, 2021

10.26434/chemrxiv.14026406.v1

Analytical Chemistry

Working Paper

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Feb 16, 2021

10.26434/chemrxiv.14035691.v1

Physical Chemistry

Working Paper

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Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni

Posted

Feb 16, 2021

10.26434/chemrxiv.14034917.v1

Nanoscience

Working Paper

How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring

irene casademont-reig, Raúl Guerrero-Avilés, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard Matito

Posted

Feb 16, 2021

10.26434/chemrxiv.14035919.v1

Physical Chemistry

Working Paper

Unraveling the Guest-Induced Switchability in the Metal-Organic Framework DUT-13(Zn)

Bodo Felsner, Volodymyr Bon, Jack D. Evans, Friedrich Schwotzer, Ronny Grünker, Irena Senkovska, Stefan Kaskel

Posted

Feb 17, 2021

10.26434/chemrxiv.14036558.v1

Inorganic Chemistry

Working Paper

Changing the Game of Time Resolved X-Ray Diffraction on the Mechanochemistry Playground by Downsizing

Giulio I. Lampronti, Adam Michalchuk, Paolo P. Mazzeo, Ana Belenguer, Jeremy K. M. Sanders, Alessia Bacchi, Franziska Emmerling

Posted

Feb 17, 2021

10.26434/chemrxiv.14034623.v1

Analytical Chemistry

Working Paper

Sequential Ion-Ion Reactions for Enhanced Gas-Phase Sequencing of Large Intact Proteins in a Tribrid Orbitrap Mass Spectrometer

Jake Kline, Christopher Mullen, Kenneth Durbin, Ryan Oates, Romain Huguet, John Syka, Luca Fornelli

Posted

Feb 17, 2021

10.26434/chemrxiv.14036810.v1

Materials Chemistry

Working Paper

Unravelling Defect Passivation Mechanisms in Sulfur-treated Sb2Se3

Rajiv Ramanujam Prabhakar, Thomas Moehl, Dennis Friedrich, Marinus Kunst, Sudhanshu Shukla, Damilola Adeleye, Vinayaka H. Damle, Sebastian Siol, Wei Cui, Laxman Gouda, Jihye Suh, Yaakov R. Tischler, Roel van de Krol, David Tilley

Posted

Feb 17, 2021

10.26434/chemrxiv.14038871.v1

Organic Chemistry

Working Paper

Production of High Value Amine Intermediates via Biocatalytic Cascades in Continuous Flow

Ashley P. Mattey, grayson ford, Joan Citoler, Christopher Baldwin, James Marshall, Ryan Pamer, Matthew P. thompson, Nicholas Turner, Sebastian Cosgrove, Sabine Flitsch

Posted

Feb 17, 2021

10.26434/chemrxiv.14039141.v1

Analytical Chemistry

Working Paper

DECIMER Segmentation - Automated Extraction of Chemical Structure Depictions from Scientific Literature

Kohulan Rajan, Henning Otto brinkhaus, Maria Sorokina, Achim Zielesny, Christoph Steinbeck

Posted

Feb 17, 2021

10.26434/chemrxiv.13536950.v2

Catalysis

Working Paper

CH4-to-CH3OH on Mononuclear Cu(II) Sites Supported on Al2O3: Structure of Active Sites from Electron Paramagnetic Resonance

Jordan Meyet, Anton Ashuiev, Gina Noh, Mark Newton, Daniel Klose, Keith Searles, Alexander van Bavel, Andrew Horton, Gunnar Jeschke, Jeroen A. van Bokhoven, Christophe Copéret

Posted

Feb 17, 2021

10.26434/chemrxiv.13295879.v2

Analytical Chemistry

Working Paper

Gas-Phase Ion/Ion Chemistry for Structurally Sensitive Probes of Gaseous Protein Ion Structure: Electrostatic and Electrostatic to Covalent Cross-Linking

Melanie Cheung See Kit, Veronica V. Carvalho, Jonah Z. Vilseck, Ian Webb

Posted

Feb 17, 2021

10.26434/chemrxiv.13171754.v2

Earth, Space, and Environmental Chemistry

Working Paper

Predicting Environmental Chemical Toxicity using a New Hybrid Deep Machine Learning Method

Sarita Limbu, Cyril Zakka, Sivanesan Dakshanamurthy

Posted

Feb 17, 2021

10.26434/chemrxiv.13726258.v2

Nanoscience

Working Paper

A Method for the Growth of Uniform Silica Shells on Different Size and Morphology Upconversion Nanoparticles

Elena Ureña-Horno, Maria Eleni Kyriazi, Antonios Kanaras

Posted

Feb 17, 2021

10.26434/chemrxiv.14039738.v1

Theoretical and Computational Chemistry

Working Paper

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Posted

Feb 17, 2021

10.26434/chemrxiv.13972493.v1

Biological and Medicinal Chemistry

Working Paper

Synchronized Reagent Delivery in Double Emulsions for Triggering Chemical Reactions and Gene Expression

Ariane Stucki, Petra Jusková, Nicola Nuti, Steven Schmitt, Petra Dittrich

Posted

Feb 17, 2021

10.26434/chemrxiv.14039825.v1

Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Posted

Feb 17, 2021

10.26434/chemrxiv.14039810.v1

Inorganic Chemistry

Working Paper

Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

Lucas Foppa, Luca Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler

Posted

Feb 17, 2021

10.26434/chemrxiv.14043740.v1

Biological and Medicinal Chemistry

Working Paper

Myxobacterial Depsipeptide Chondramides Interrupt SARS-CoV-2 Entry by Targeting Its Broad, Cell Tropic Spike Protein: Antagonistic Prospects for Anti-COVID-19 Drug Discovery

Rey Arturo T. Fernandez, Mark Tristan J. Quimque, Kin Israel Notarte, Joe Anthony Manzano, Delfin Yñigo H. Pilapil, Von Novi de Leon, John Jeric P. San Jose, Omar Villalobos, Allan Patrick Macabeo

Posted

Feb 17, 2021

10.26434/chemrxiv.14043641.v1

Theoretical and Computational Chemistry

Working Paper

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Amin Alibakhshi, Bernd Hartke

Posted

Feb 17, 2021

10.26434/chemrxiv.14043503.v1

Materials Science

Working Paper

Compatible Ferroelectricity, Antiferroelectricity and Broadband Emission for a Multi-Functional 2D Organic-Inorganic Hybrid Perovskite

Wenjuan Wei, Hongqiang Gao, Yuhui Tan, Yunzhi Tang

Posted

Feb 18, 2021

10.26434/chemrxiv.14043434.v1

Biological and Medicinal Chemistry

Working Paper

Performance of a FRET-Based Point-of-Care Immunoassay for the Quantitation of Fecal Calprotectin

Manisha Yadav, Michael Skinner, Rukmini Reddy, Matthew Wong, Kevin Chon, Raj Srikrishnan, Ruo Huang, Edgar Ong, Kurt Bray, Valerie Day, Larry Mimms, Michael Hale

Posted

Feb 18, 2021

10.26434/chemrxiv.14043821.v1

Theoretical and Computational Chemistry

Working Paper

Investigating 3,4-Bis(3-Nitrofurazan-4-Yl)furoxan Detonation with a Rapidly Tuned Density Functional Tight Binding Model

Rebecca Lindsey, Sorin Bastea, Nir Goldman, Laurence E. Fried

Posted

Feb 18, 2021

10.26434/chemrxiv.14043839.v1

Theoretical and Computational Chemistry

Working Paper

Pareto Optimization of Oligomer Polarizability and Dipole Moment using a Genetic Algorithm

Danielle Hiener, Geoffrey Hutchison

Posted

Feb 18, 2021

10.26434/chemrxiv.14043782.v1

Catalysis

Working Paper

Standardized Stirring for Small Scale Surveys

Isaac Omari, Mathias Paul, J Scott McIndoe

Posted

Feb 18, 2021

10.26434/chemrxiv.13289354.v2

Materials Science

Working Paper

A Revised Relationship Between Fracture Toughness and Y2O3 Content in Modern Dental Zirconias

Renan Belli, Katrin Hurle, Jana Schürrlein, Anselm Petschelt, Katharina Werbach, Herwig Peterlik, Torsten Rabe, Björn Mieller, Ulrich LOHBAUER

Posted

Feb 18, 2021

10.26434/chemrxiv.14044205.v1

Physical Chemistry

Working Paper

Highly Sensitive Optical Sensor for Selective Detection of Fluoride Level in Drinking Water: Methodology to Fabrication of Prototype Device

Arka Chatterjee, Nivedita Pan, Tuhin Kumar Maji, Sheik Saleem Pasha, Soumendra Singh, Saleh A. Ahmed, Jalal T. Al-Thakafy, Samir Kumar Pal

Posted

Feb 18, 2021

10.26434/chemrxiv.14034605.v1

Catalysis

Working Paper

Rational Engineering of a Carboxylesterase for the Synthesis of Polyesters for Biomedical Applications

Beatriz Almeida, Pedro Figueiredo, Daniel F.A.R. Dourado, Stephanie Paul, Derek J. Quinn, Thomas S. Moody, Andreia F. Sousa, Armando J.D. Silvestre, Alexandra Carvalho

Posted

Feb 18, 2021

10.26434/chemrxiv.14045915.v1

Materials Science

Working Paper

Heavy-Atom Effect Promotes Multi-Resonance Thermally Activated Delayed Fluorescence

Tao Hua, Lisi Zhan, Nengquan Li, Zhongyan Huang, Xiaosong Cao, Zhengqi Xiao, Shaolong Gong, Changjiang Zhou, Cheng Zhong, Chuluo Yang

Posted

Feb 18, 2021

10.26434/chemrxiv.14046296.v1

Biological and Medicinal Chemistry

Working Paper

Large Scale Profiling of SARS-CoV-2-Infected Patients Identified Potential Therapeutic Host Targets and Drug Candidates for COVID-19

Sidharth Jain, Samantha Rego, Sivanesan Dakshanamurthy

Posted

Feb 18, 2021

10.26434/chemrxiv.13660982.v3

Organometallic Chemistry

Working Paper

Wide Bite Angle Disphosphine Ligands in Thermally Activated Delayed Fluorescent Copper(I) Complexes: Impact on the Performance of Electroluminescence Applications

Chenfei Li, Campbell Mackenzie, Said Said, Amlan Pal, Mohammad Haghighatbin, Azin Babaei, Michele Sessolo, David Cordes, Alexandra Slawin, Paul Kamer, Henk Bolink, Conor Hogan, Eli Zysman-Colman

Posted

Feb 18, 2021

10.26434/chemrxiv.14046449.v1

Organic Chemistry

Working Paper

CuH-Catalyzed Regio- and Enantioselective Hydrocarboxylation of Allenes: Towards Carboxylic Acids with Acyclic Quaternary Centers

Sheng Feng, Stephen L. Buchwald

Posted

Feb 18, 2021

10.26434/chemrxiv.14046845.v1

Theoretical and Computational Chemistry

Working Paper

Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

Daniel Adrion, Danil Kaliakin, Patrick Neal, Steven Lopez

Posted

Feb 18, 2021

10.26434/chemrxiv.14046890.v1

Biological and Medicinal Chemistry

Working Paper

Rational Design and Synthesis of Novel Dual Protacs for Simultaneous Degradation of EGFR and PARP

Mengzhu Zheng, Junfeng Huo, Xiaoxia Gu, Canrong Wu, Qingzhe Zhang, Wang Wang, Yang Liu, Yu Liu, Xuechen Zhou, Lixia Chen, Yirong Zhou, Hua Li

Posted

Feb 18, 2021

10.26434/chemrxiv.14046857.v1

Chemical Engineering and Industrial Chemistry

Working Paper

The Role of Hydrogen Bonding in the Dehydration of Bioalcohols in Hydrophobic Pervaporation Membranes

Rafael M. Madero-Castro, Sofía Calero, A. Ozgur Yazaydin

Posted

Feb 18, 2021

10.26434/chemrxiv.14049719.v1

Chemical Engineering and Industrial Chemistry

Working Paper

Passive Permeate-Side-Heated Solar Thermal Membrane Distillation: Extracting Potable Water from Seawater, Surface Water, and Municipal Wastewater at High Single-Stage Solar Efficiencies

Rahamat Ullah Tanvir, Shahin Ahmed Sujon, Peng Yi

Posted

Feb 18, 2021

10.26434/chemrxiv.14047214.v1

Organic Chemistry

Working Paper

Direct Carbon Isotope Exchange of Pharmaceuticals via Reversible Decyanation

Minghao Feng, Joao De Oliveira, Antoine Sallustrau, Gianluca Destro, Pierre Thuéry, Sebastien Roy, Thibault Cantat, Charles S. Elmore, Jörg Blankenstein, Frédéric Taran, Davide Audisio

Posted

Feb 18, 2021

10.26434/chemrxiv.14049896.v1

Theoretical and Computational Chemistry

Working Paper

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

Lorena Ruano, Gustavo Cárdenas, Juan Jose Nogueira

Posted

Feb 19, 2021

10.26434/chemrxiv.12917957.v2

Analytical Chemistry

Working Paper

A Pipeline for Making 31P NMR Accessible for Small- and Large-Scale Lipidomics Studies

Samuel Furse, Huw Williams, Adam Watkins, Samuel Virtue, Antonio Vidal-Puig, Marika Charalambous, Albert Koulman

Posted

Feb 19, 2021

10.26434/chemrxiv.14053976.v1

Physical Chemistry

Working Paper

Reevaluating the Solution Photophysics of Tetraphenylethylene at the Origin of their Aggregation-Induced Emission Properties

jean rouillon, Cyrille Monnereau, Chantal Andraud

Posted

Feb 19, 2021

10.26434/chemrxiv.14053904.v1

Biological and Medicinal Chemistry

Working Paper

Spherical Neutralizing Aptamer Inhibits SARS-CoV-2 Infection

Miao Sun, Siwen Liu, Ting Song, Fude Chen, Jialu Zhang, Jiaao Huang, Shuang Wan, Yao Lu, Honglin Chen, Weihong Tan, Yanling Song, Chaoyong Yang

Posted

Feb 19, 2021

10.26434/chemrxiv.14054153.v1

Biological and Medicinal Chemistry

Working Paper

SARS-CoV-2 Mutations in Brazil: From Genomics to Clinical Conditions

Luis Timmers, Julia Peixoto, Rodrigo Ducati, Jose Fernando Bachega, Leandro Mattos Pereira, Rafael Andrade Caceres, Fernanda Majolo, Guilherme Liberato Da Silva, Debora Bublitz Anton, Marcia Inês Goettert, Odir Antônio Dellagostin, Joao Henriques, Leder Xavier, Stefan Laufer

Posted

Feb 19, 2021

10.26434/chemrxiv.14045783.v1

Theoretical and Computational Chemistry

Working Paper

LigTMap: Ligand and Structure-Based Target Identification and Activity Prediction for Small Molecular Compounds

Faraz Shaikh, Hio Kuan Tai, Nirali Desai, Shirley Siu

Posted

Feb 19, 2021

10.26434/chemrxiv.12923474.v2

Inorganic Chemistry

Working Paper

Co-crystals of Praziquantel: Discovery by Network-Based Link Prediction

Jan-Joris Devogelaer, Maxime D. Charpentier, Arnoud Tijink, Valérie Dupray, Gérard Coquerel, Karen Johnston, Hugo Meekes, Paul Tinnemans, Elias Vlieg, Joop H. ter Horst, Rene de Gelder

Posted

Feb 19, 2021

10.26434/chemrxiv.13562795.v2

Physical Chemistry

Working Paper

Intrinsically Polar Piezoelectric Self-Assembled Oligopeptide Monolayers

Christopher Petroff, Giuseppe Cassone, Jiří Šponer, Geoffrey Hutchison

Posted

Feb 19, 2021

10.26434/chemrxiv.13151069.v1

Organic Chemistry

Working Paper

Unified Synthesis of Polycyclic Alkaloids via Complementary Carbonyl Activation

Guoli He, Benjamin List, Mathias Christmann

Posted

Feb 19, 2021

10.26434/chemrxiv.14054558.v1

Earth, Space, and Environmental Chemistry

Working Paper

Spatial and Temporal Distributions of Polycyclic Aromatic Hydrocarbons in Sediments from the Canadian Arctic Archipelago

Anne Corminboeuf, Jean-Carlos Montero-Serrano, Richard St-Louis

Posted

Feb 19, 2021

10.26434/chemrxiv.14055398.v1

Catalysis

Working Paper

Unlocking Iminium Catalysis in Artificial Enzymes to Create a Friedel-Crafts Alkylase

Reuben B. Leveson-Gower, Zhi Zhou, Ivana Drienovská, Gerard Roelfes

Posted

Feb 19, 2021

10.26434/chemrxiv.14054807.v1

Catalysis

Working Paper

N-Ammonium Ylide Mediators for Selective Electrochemical C–H Oxidation

Masato Saito, Yu Kawamata, Michael Meanwell, Rafael Navratil, Debora Chiodi, Ethan Carlson, Pengfei Hu, Longrui Chen, Sagar Udyavara, Cian Kingston, Mayank Tanwar, Sameer Tyagi, Bruce Mckillican, Moses Gichinga, Michael A. Schmidt, Martin Eastgate, Max Lamberto, Chi He, Tianhua Tang, Christian A. Malapit, Matthew S. Sigman, Shelley D. Minteer, Matthew Neurock, Phil Baran

Posted

Feb 19, 2021

10.26434/chemrxiv.14054783.v1

Physical Chemistry

Working Paper

Hot Carrier Transfer in graphene/PtSe2 Heterostructure Tuned by Built-in Electric Field

Qiushi Ma, Wenjie Zhang, Chunwei Wang, Ruihua Pu, Cheng-Wei Ju, Xian Lin, Zeyu Zhang, Weimin Liu, Ruxin Li

Posted

Feb 19, 2021

10.26434/chemrxiv.14058380.v1

Organic Chemistry

Working Paper

Iron-Catalyzed Halogen Exchange of Trifluoromethyl Arenes

Andreas Dorian, Emily Landgreen, Hayley Petras, James Shepherd, Florence Williams

Posted

Feb 19, 2021

10.26434/chemrxiv.14058332.v1

Organic Chemistry

Working Paper

Total Synthesis, Isolation, Surfactant Properties, and Biological Evaluation of Ananatosides and Related Macrodilactone-Containing Rhamnolipids

Maude Cloutier, Marie-Joëlle Prévost, Serge Lavoie, Thomas Feroldi, Marianne Piochon, Marie-Christine Groleau, Jean Legault, Sandra Villaume, Jérôme Crouzet, Stéphan Dorey, Mayri Alejandra Dìaz De Rienzo, Eric Déziel, Charles Gauthier

Posted

Feb 19, 2021

10.26434/chemrxiv.14058269.v1

Inorganic Chemistry

Working Paper

Role of Host-Guest Interaction in Understanding Polymerisation in Metal Organic Frameworks

Dinga Wonanke, Poppy Bennett, Lewis Caldwell, Mathew Addicoat

Posted

Feb 19, 2021

10.26434/chemrxiv.14058152.v1

Physical Chemistry

Working Paper

Boosting Self-interaction of Molecular Vibrations under Ultra-strong Coupling Condition

Akhila Kadyan, Anil Shaji, Jino George

Posted

Feb 22, 2021

10.26434/chemrxiv.14060636.v1

Theoretical and Computational Chemistry

Working Paper

Ab Initio Calculations of Dissociation Energy of Water Molecule on Near-Term Quantum Devices Using the Pennylane Interface to Quantum Hardware

Ben Geoffrey A S

Posted

Feb 22, 2021

10.26434/chemrxiv.14060948.v1

Inorganic Chemistry

Working Paper

Synergic Topological- and Size-Control on Phosphazane Chemistry: First Unfolded Hybrid Tetrameric Macrocycle

Ying Sim, felix leon, Rakesh Ganguly, jesus diaz, Jack K. Clegg, Felipe Garcia

Posted

Feb 22, 2021

10.26434/chemrxiv.14060936.v1

Analytical Chemistry

Working Paper

Chemical Space Mapping for Multicomponent Gas Mixtures

Airat Kotliar-Shapirov, Fedor S. Fedorov, Henni Ouerdane, Stanislav Evlashin, Albert G. Nasibulin, Keith J. Stevenson

Posted

Feb 22, 2021

10.26434/chemrxiv.14061047.v1

Analytical Chemistry

Working Paper

Combined Metabolic and Chemical (CoMetChem) Labeling Using Stable Isotopes – a Strategy to Reveal Site-Specific Histone Acetylation and Deacetylation Rates by LC-MS

Alienke van Pijkeren, Jörn Dietze, Alejandro Sánchez Brotons, Tim Lijster, Andrei Barcaru, Anna-Sophia Egger, Madlen Hotze, Frank J. Dekker, Peter Horvatovich, Barbro Melgert, Mathias Ziegler, Kathrin Thedieck, Ines Heiland, Rainer Bischoff, Marcel Kwiatkowski

Posted

Feb 22, 2021

10.26434/chemrxiv.13726843.v2

Materials Science

Working Paper

Attaching Strong Auxiliary Acceptor onto B-N-Containing Multiple Resonance Framework and Achieving Highly Efficient Electroluminescence with Ultrahigh Color Purity

Chenglong Li, Yue Wang, Yincai Xu, Zhiqaing Li, Jiaxuan Wang, Jianan Xue, Qingyang Wang, Xinliang Cai

Posted

Feb 22, 2021

10.26434/chemrxiv.14050712.v1

Biological and Medicinal Chemistry

Working Paper

Limited Hydrolysis of Polysialic Acid by Human Neuraminidase Enzymes

Carmanah D. Hunter, Christopher Cairo

Posted

Feb 22, 2021

10.26434/chemrxiv.14065025.v1

Agriculture and Food Chemistry

Working Paper

Rapid and Accurate Discrimination Between Pure and Adulterated Commercial Indian Honey Brands Using FTIR Spectroscopy and Principal Component Analysis

Bipin Singh, Sanmitra Barman

Posted

Feb 22, 2021

10.26434/chemrxiv.14068094.v1

Biological and Medicinal Chemistry

Working Paper

Identification of Bioisosteric Scaffolds using Scaffold Keys

Peter Ertl

Posted

Feb 22, 2021

10.26434/chemrxiv.13525457.v2

Catalysis

Working Paper

Mixed Metal-Antimony Oxide Nanocomposites: Low pH Water Oxidation Electrocatalysts with Outstanding Durability at Ambient and Elevated Temperatures

Luke Sibimol, Manjunath Chatti, Asha Yadav, Brittany Kerr, Jiban Kangsabanik, Tim Williams, Pavel V. Cherepanov, Akshat Tanksale, Bernt Johannessen, Douglas Macfarlane, Rosalie K. Hocking, Aftab Alam, Aswani Yella, Alexandr Simonov

Posted

Feb 22, 2021

10.26434/chemrxiv.13602764.v2

Biological and Medicinal Chemistry

Working Paper

Gausemycins A,B – Cyclic Lipoglycopeptides from Streptomyces Sp.

Anton Tyurin, Vera Alferova, Alexander Paramonov, Maxim Shuvalov, Gulnara Kudryakova, Eugene Rogozhin, Alexander Zherebker, Vladimir Brylev, Alexey Chistov, Anna Baranova, Mikhail Biryukov, Igor Ivanov, Igor Prokhorenko, Natalia Grammatikova, Tatyana Kravchenko, Elena Isakova, Elena Mirchink, Elena Gladkikh, Elena Svirshchevskaya, Andrey Mardanov, Aleksey Beletsky, Milita Kocharovskaya, Valeriya Kulyaeva, Alexander Shashkov, Dmitry Tsvetkov, Nikolay Nifantiev, Alexander Apt, Konstantin Majorov, Svetlana Efimova, Nikolai Ravin, Evgeny Nikolaev, Olga Ostroumova, Genrikh Katrukha, Olda Lapchinskaya, Olga Dontsova, Stanislav Terekhov, Ilya Osterman, Zakhar Shenkarev, Vladimir Korshun

Posted

Feb 22, 2021

10.26434/chemrxiv.13012814.v2

Physical Chemistry

Working Paper

Ion Pairing and Dielectric Decrement in Glycosaminoglycan Brushes

James Sterling, Wenjuan Jiang, Wesley M. Botello-Smith, Yun L. Luo

Posted

Feb 22, 2021

10.26434/chemrxiv.13501698.v3

Organic Chemistry

Working Paper

Assembly and Application of a Low Budget Photo Reactor

Olov Wallner, Kirill Mamonov, Florian Ortis, Dana Michel, Maurice Michel

Posted

Feb 22, 2021

10.26434/chemrxiv.14061680.v1

Theoretical and Computational Chemistry

Working Paper

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

Michael Craig, Max Garcia-Melchor

Posted

Feb 22, 2021

10.26434/chemrxiv.14061965.v1

Biological and Medicinal Chemistry

Working Paper

Direct Aromatic 18F-Labeling of Highly Reactive Tetrazines for Pretargeted Bioorthogonal PET Imaging

Rocio Garcia-Vazquez, Umberto Maria Battisti, Jesper Tranekjær Jørgensen, Vladimir Shalgunov, Lars Hvass, Daniel L. Stares, Ida Nymann Petersen, François Crestey, Andreas Löffler, Dennis Svatunek, Jesper Langgaard Kristensen, Hannes Mikula, Andreas Kjaer, Matthias Herth

Posted

Feb 22, 2021

10.26434/chemrxiv.14068712.v1

Polymer Science

Working Paper

On-Demand Transformation of Carbon Dioxide into Polymers Enabled by Comb Shaped Metallic Oligomer Catalyst

Han Cao, Ruoyu Zhang, zhou zhou, Shunjie Liu, Youhua Tao, Fosong Wang, Xianhong Wang

Posted

Feb 22, 2021

10.26434/chemrxiv.14068763.v1

Analytical Chemistry

Working Paper

NMR for Mixture Analysis: Concentration Ordered Spectroscopy

Bin Yuan, Zhiming Zhou, Bin Jiang, Ghulam Mustafa Kamal, Xu Zhang, Conggang Li, Xin Zhou, Maili Liu

Posted

Feb 23, 2021

10.26434/chemrxiv.14069666.v1

Biological and Medicinal Chemistry

Working Paper

Polysulfates Block SARS-CoV-2 Uptake via Electrostatic Interactions

Chuanxiong Nie, Paria Pouyan, Daniel Lauster, Jakob Trimpert, Yannic Kerkhoff, Gergo Peter Szekeres, Matthias Wallert, Stephan Block, Anil Kumar Sahoo, Jens Dernedde, Kevin Pagel, Benedikt B. Kaufer, Roland R. Netz, Matthias Ballauff, Rainer Haag

Posted

Feb 23, 2021

10.26434/chemrxiv.14074070.v1

Biological and Medicinal Chemistry

Working Paper

The Structure-Based Design of SARS-CoV-2 Nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors

Tomáš Otava, Michal Šála, Fengling Li, Jindřich Fanfrlík, Kanchan Devkota, Paknoosh Pakarian, Pavel Hobza, Masoud Vedadi, Evzen Boura, Radim Nencka

Posted

Feb 23, 2021

10.26434/chemrxiv.14075408.v1

Materials Chemistry

Working Paper

Melt-Quenched Porous Organic Cage Glasses

Michael C. Brand, Francesca Greenwell, Rob Clowes, Benjamin Egleston, Aiting Kai, Andrew I. Cooper, Thomas Bennett, Rebecca L. Greenaway

Posted

Feb 23, 2021

10.26434/chemrxiv.14076884.v1

Physical Chemistry

Working Paper

Phospholipids in motion: High Resolution 31P NMR Field Cycling Studies

Mary Roberts, Jingfei Cai, V.N. Sivanandam, Hanif M. Khan, Nathalie Reuter, Anne Gershenson, Alfred G. Redfield

Posted

Feb 23, 2021

10.26434/chemrxiv.13954526.v2

Materials Chemistry

Working Paper

Analysis on Electrolytic Behavior of Aluminium Dodecaboride/Alumina (AlB12/Al2O3) Composite Ceramic Powder

Chao Wang, Berkley Yiu,

Archive February 2021

A Natural Rubber Waste Derived Surfactant for High Internal Phase Emulsion Templating of Poly(dicyclopentadiene)

Identification of the Core Chemical Structure in SureChEMBL Patents

Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

Outstanding Nobility Observed in Cu5 Clusters Reveals the Key Role of Collective Quantum Effects

Microwave-Assisted Synthesis of 3,4-Dihydropyrimidin-2(1H)-Ones Using Acid-Functionalized Mesoporous Polymer

BioAIEgens Derived from Rosin: How Does Molecular Motion Affect Their Photophysical Processes in Solid State?

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

Design and Synthesis of 9-Dialkylamino-6-[(1H-1,2,3-triazol-4-yl)methoxy]-9H-purines

Photo Cleavable Thioacetal Block Copolymers for Controlled Release

Phosphonofluoresceins: Synthesis, Spectroscopy, and Applications

Engineered Jute Bags for Storing Food Grains within Harrington’s Safe Zone of Seed Moisture Content

Electrolytic Conversion of Bicarbonate Solutions to CO at >500 mA cm-2 and 2.2 V

Detection of Metabolite-Protein Interactions in Complex Biological Samples by High-Resolution Relaxometry: Towards Interactomics by NMR

Marrying Wright's Law to Thermodynamics for an Ideal Relative Final Cost-predicting Model of Carbon-fuel Substitution

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Halogen bonding: an underestimated player in membrane-ligand interactions

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity

Design of Pure Heterodinuclear Lanthanoid Cryptate Complexes

Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers

Phytochemical Analysis and Cellular Uptake Study of an Ayurvedic Formulation, Vyaghryadi Kashayam Used in the Clinical Management of COVID-19.

Origin of Protonation Side Products in Pd-Catalyzed Decarboxylative Allylation Reactions: Evidence for In Situ Modification of Triphenylphosphine Ligand

A Graph-Convolutional Neural Network for Addressing Small-Scale Reaction Prediction

Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors

Interrogation of O-ATRP Activation Conducted by Singlet and Triplet Excited States of Phenoxazine Photocatalysts

Active Coacervate Droplets Are Protocells That Grow and Resist Ostwald Ripening

Correlation Between Yield and Reduced Mass of Raw Materials in Enzymatic Reactions

Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Detection of Nail Oncometabolite SAICAR in Oral Cancer and Its Molecular Interactions with PKM2 Enzyme

Dynamical Decoupling in Water-Glycerol Glasses: A Comparison of Nitroxides, Trityl Radicals and Gadolinium Complexes

Enantioselective Hydroalkylation of α,β-Unsaturated Amides through Reversed syn-Hydrometallation of NiH

Nickel-Catalyzed Benzylic Alkynylation: Migratory Hydroalkynylation and Enantioselective Hydroalkynylation of Olefins with Bromoalkynes

A Mechanistic Analysis of Trimethylanilinium Salt Degradation: Implications for Methylation and Cross-coupling Applications

Using Python and Google Colab to Teach Physical Chemistry During Pandemic

Study on Interface Reaction of BN-Al Composite Materials-ChemRxiv.pdf

A Guide to Water Free Lithium Bis(oxalate) Borate (LiBOB)

Colloidal Lyotropic Liquid Crystalline Phases of Two-Dimensional Nanoparticles of Layered Hybrid Organic-Inorganic Metal Halide Perovskites

Mechanism of 8-Aminoquinoline Directed Ni-Catalyzed C(sp3)-H Functionalization: Paramagnetic Ni(II) Species, and the Deleterious Effect of Na2CO3 as a Base

Comprehensive Characterization of the Self-Folding Cavitand Dynamics

A Rearrangement of Allylic Silanols

Macroscale Superlubricity and Polymorphism of Long-Chain n-Alcohols

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

Quasi-3D Modeling of Li-ion Batteries Based on Single 2D Image

Local, Single-Molecule Oxidative Cleaving of DNA Origami by C60 on an AFM Tip

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

General, Divergent Platform for Diastereoselective Synthesis of trans-Cyclooctenes with High Reactivity and Favorable Physiochemical Properties

Mechanistic Studies of Pd-Catalyzed Fluorination of Cyclic Vinyl Triflates: Evidence for in situ Ligand Modification

Prebiotic Photoredox Synthesis from Carbon Dioxide and Sulfite

Additive-Free Formic Acid Dehydrogenation Catalyzed by a Cobalt Complex

Methanol Carbonylation over Acid Mordenite: Insights from Ab Initio Molecular Dynamics and Machine Learning Thermodynamic Perturbation Theory

Folding in Place: Design of β-Strap Motifs to Stabilize the Folding of Hairpins with Long Loops

Laser-induced, Surface Plasmon-enhanced Two-photon Excitation for Efficient Chemical Functionalization of Nanostructured Gold Surfaces

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

Geometrical Reorganization of a Methane Cation upon a Sudden Ionization: An Isotope Effect in Electronic Non Equilibrium Quantum Dynamics

Benzyl and Phenyl Glucosinolates Are Metabolized by the Specific Plant Pathogen Alternaria Brassicicola but Not by the Generalist Fungal Pathogens Rhizoctonia Solani or Sclerotinia Sclerotiorum

Cycloparaphenylene-Phenalenyl Radical and Its Dimeric Double Nanohoop

A Phage-Compatible Strategy to Access Macrocyclic Peptides Featuring Asymmetric Molecular Scaffolds as Cyclization Units

Diastereoselective Synthesis of b-Branched a-Amino Acids via Bio-catalytic Dynamic Kinetic Resolution

Preparation of 2-((4-Methylpentan-2-Yl)amino)-5-(Phenylamino)cyclohexa-2,5-Diene-1,4-Dione (6PPD-Quinone), an Environmental Hazard for Salmon

A New Azo Dye Based Sensor for Selective and Sensitive Detection of Cu(II), Sn(II), and Al(III) Ions

Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors

Synthesis and Characterization of Novel Ternary Hybrid Nanoparticles as Thermal Additives in H2O

Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available

Mapping Organic Functional Groups at Nanosurfaces Using Colloidal Gold Conjugation

On the Spatial Design of Co-Fed Amines for Selective Dehydration of Methyl Lactate to Acrylates

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Cyclotetrabenzoin Acetate: A Macrocyclic Porous Molecular Crystal for CO2 Separations by Pressure Swing Adsorption

Total Synthesis of Ritterazine B

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Catalyst

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Planar Tetracoordinate Carbons in Allene-Type Structures

In-Depth Lipidome Annotation Through an Operatively Simple Method Combining Cross-Metathesis Reaction and Tandem Mass Spectrometry

Organocatalyzed Photoelectrochemical C−H Amination of Arenes

Multifunctional Inhibitor Mixture for Reducing Bacteria Growth and Corrosion on Marine Grade Steel

A Study of K/Ti-co-doped NaAlH₄ on Thermodynamic Tailoring, Surplus Hydrogen Amount and Metal Hydride Molar Volume