Archive | ChemRxiv | Cambridge Open Engage

Theoretical and Computational Chemistry

Working Paper

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen, Björn Grüning, Frank von Delft

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-zr4xn

Analytical Chemistry

Working Paper

User-friendly, magnetically sealed plug-and-play sensor module for online electrochemical sensing for fluidic devices

Amanda Roley, Kaylee Clark, Alec Richardson, Brandaise Martinez, Stuart Tobet, Charles Henry, Alec Richardson

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-tth3p

Organometallic Chemistry

Working Paper

Effect of Photolysis on Zirconium Amino Phenoxides for the Hydrophosphination of Alkenes: Improving Catalysis

Bryan Novas, Jacob Morris, Matthew Liptak, Rory Waterman

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-rh3nt

Biological and Medicinal Chemistry

Working Paper

Structure-Activity Relationship and Bioactivity Studies of Neurotrophic trans-Banglene

Khyati Gohil, M. Zain Kazmi, Florence Williams

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-0b2wc-v3

Organic Chemistry

Working Paper

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

Timothy Wilson, Anastassia Alexandrova, Mark Eberhart

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-9tjtw-v4

Analytical Chemistry

Working Paper

Pattern Recognition of microRNA Expression in Body Fluids using Nanopore Decoding at Sub-femtomolar Concentration

Nanami Takeuchi, Moe Hiratani, Ryuji Kawano

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-p71pl-v2

Theoretical and Computational Chemistry

Working Paper

Revisiting the chevrel phase: Impact of dispersion corrections on the properties of Mo6S8 for cathode applications

Katharina Helmbrecht, Holger Euchner, Axel Gross

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-d77zd

Catalysis

Working Paper

Linker modulated peroxide electrosynthesis using metal-organic nanosheets

Kiran Kuruvinashetti, Nikolay Kornienko

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-f3mc8

Theoretical and Computational Chemistry

Working Paper

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-crpd0

Energy

Working Paper

A Nonaqueous Redox-Matched Flow Battery with Charge Storage in Insoluble Polymer Beads

Dukhan Kim, Melanie Sanford, Thomas Vaid, Anne McNeil

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-mf70j

Organic Chemistry

Working Paper

Reaction of Sulfur and Sustainable Algae Oil for Polymer Synthesis and Enrichment of Saturated Triglycerides

Adarsha Gupta, Max Worthington, Munish Puri, Justin Chalker

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-jll98

Biological and Medicinal Chemistry

Working Paper

Targeting the energy-coupling factor (ECF) transporters: identification of new tool compounds

Eleonora Diamanti, Inda Setyawati, Spyridon Bousis, Paulo C. T. Souza, leticia mojas, lotteke Swier, Jörg Haupenthal, Paddy Gibson, carsten volz, weronika stanek, manuel Jaeger, jennifer herrmann, Siewert Marrink, jan-willem veening, rolf müller, dirk J. slotboom, Anna K.H. Hirsch

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-xq08b-v2

Catalysis

Working Paper

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-46d50-v3

Materials Chemistry

Working Paper

A Database of Low-Energy Atomically Precise Nanoclusters

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

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-0fq3q

Catalysis

Working Paper

Kinetic Probes of the Origin of Activity in MOF-Based C–H Oxidation Catalysts

Aishanee Sur, Nicholas Jernigan, David Powers

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-8nllf

Inorganic Chemistry

Working Paper

Exploration of glassy state in Prussian blue analogues

Nattapol Ma, Ryo Ohtani, Hung M. Le, Ryuta Ishikawa, Satoshi Kawata, Sareeya Bureekaew, Soracha Kosasang, Yoshiyuki Kawazoe, Koji Ohara, Satoshi Horike

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-bj35s

Energy

Working Paper

Is maximising current density always the optimum strategy in electrolyser design for electrochemical CO2 conversion to chemicals?

Sahil Garg, Mengran Li, Mohamed Nazmi Idros, Yuming Wu, Geoff Wang, Thomas Edward Rufford

Posted

Dec 01, 2021

10.26434/chemrxiv-2021-7chqx

Inorganic Chemistry

Working Paper

Iron(IV) Complexes with Tetraazaadamantane-based Ligands: Synthesis, Structure, Application in Dioxygen Activation and Labeling of Biomolecules

Ivan Golovanov, Anton Leonov, Vladislav Lesnikov, Evgeny Pospelov, Kirill Frolov, Alexander Korlyukov, Yulia Nelyubina, Valentin Novikov, Alexey Sukhorukov

Posted

Dec 02, 2021

10.26434/chemrxiv-2021-xqd8s

Physical Chemistry

Working Paper

Stochastic Adsorption of Diluted Solute Molecules at Interfaces

Jixin Chen

Posted

Dec 02, 2021

10.26434/chemrxiv-2021-g4zp8-v3

Catalysis

Working Paper

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

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

Posted

Dec 02, 2021

10.26434/chemrxiv-2021-klvqt-v3

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel alkyl ring-substituted t-butyl phenylcyanoacrylates

Daniah H. Ibrahim, Tarick Abu-Alrob, Maria Agoytia, John K. Butterfield, Maura K. Devine, Jennifer Y. Dinh, Angelo R. Donis, Kristen A. Folkes, Firyal M. Khan, Caroline J. Shishem, Sara Rocus, William Schjerven, Gregory Kharas

Posted

Dec 02, 2021

10.26434/chemrxiv-2021-7tclk

Biological and Medicinal Chemistry

Working Paper

An efficient way to screen inhibitors of energy-coupling factor (ECF) transporters in bacteria uptake assay

Spyridon Bousis, Steffen Winkler, Jörg Haupenthal, Francesco Fulco, Eleonora Diamanti, Anna K. H. Hirsch

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-b50gj

Analytical Chemistry

Working Paper

Enzymatic digestion of luminescent albumin-stabilized gold nanoclusters under anaerobic conditions: clues to the quenching mechanism

Matylda Wacławska, Wojciech Dzwolak

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-zn0x4

Catalysis

Working Paper

Electrophilic Sulfur Reagent Design Enables Catalytic syn-Carbosulfenylation of Unactivated Alkenes

Zi-Qi Li, Yilin Cao, Taeho Kang, Keary Engle

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-bj205

Nanoscience

Working Paper

Single-molecule conductance of double-stranded RNA oligonucleotides

Subrata Chandra, Keshani Pattiya Arachchillage, Evgenii Kliuchnikov, Farkhad Maksudov, Steven Ayoub, Valeri Barsegov, Juan Manuel Artés Vivancos

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-x9088

Theoretical and Computational Chemistry

Working Paper

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Jingbai Li, Steven Lopez

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-6csxm

Materials Chemistry

Working Paper

Computation-informed optimization of Ni(PyC)₂ functionalization for noble gas separations

Nickolas Gantzler, Min-Bum Kim, Alexander Robinson, Maxwell W. Terban, Sanjit Ghose, Robert E. Dinnebier, Arthur Henry York, Davide Tiana, Cory M. Simon, Praveen K. Thallapally

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-sr171

Theoretical and Computational Chemistry

Working Paper

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-ggjfx-v4

Catalysis

Working Paper

Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity

Sebastian T. Emmerling, Felix Ziegler, Felix R. Fischer, Roland Schoch, Matthias Bauer, Bernd Plietker, Michael R. Buchmeiser, Bettina V. Lotsch

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-gg41j

Catalysis

Working Paper

A Binuclear Cobalt Complex for Molecular CO2 Electrocatalysis

Antoine Bohn, Juan José Moreno, Pierre Thuéry, Marc Robert, Orestes Rivada Wheelaghan

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-2q31m

Organic Chemistry

Working Paper

Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes

Qiaolin Yan, Meng Duan, Cien Chen, Zhiqin Deng, Mandi Wu, Peiyuan Yu, Ming-liang He, Guangyu Zhu, K. N. Houk, Jianwei Sun

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-z3wgm-v2

Organic Chemistry

Working Paper

Ring Contraction Reactions of a Non-Benzenoid Aromatic Cation and a Neutral Homoaromatic System into Benzene Derivatives

Demelza Lyons, An Huy Dinh, Nhan Nu Hong Ton, Reece Crocker, Binh Khanh Mai, Thanh Vinh Nguyen

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-lrkb9-v2

Catalysis

Working Paper

Using pH dependence to understand mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-jn28g-v3

Catalysis

Working Paper

Transferrable Selectivity Profiles Enable Prediction in Synergistic Catalyst Space

Yutao Kuang, Jolene Reid

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-q5n18

Catalysis

Working Paper

Synergistic Brønsted/Lewis Acid Catalyzed Aromatic Alkylation with Unactivated Tertiary Alcohols or Di-tert-Butylperoxide to Synthesize Quaternary Carbon Centers

Aaron Pan, Maja Chojnacka, Robert Crowley, Lucas Gottemann, Brandon Haines, Kevin Kou

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-108w2

Materials Science

Working Paper

Tuning the magnetic properties of NiPS3 through organic-ion intercalation

Daniel Tezze, José M. Pereira, Yaiza Asensio, Mihail Ipatov, Francesco Calavalle, Fèlix Casanova, Alexander M. Bittner, Maider Ormaza, Beatriz Martín-García, Luis E. Hueso, Marco Gobbi

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-bwhp6

Energy

Working Paper

Monitoring electrode/electrolyte interfaces of Li-ion batteries under working conditions: A surface-enhanced Raman spectroscopic study on LiCoO2 composite cathodes

Marcel Heber, Christian Hess

Posted

Dec 03, 2021

10.26434/chemrxiv-2021-13zcn

Catalysis

Working Paper

Co/Ba/La2O3 catalyst for ammonia synthesis under mild reaction conditions

Katsutoshi Nagaoka, Shin-ichiro Miyahara, Katsutoshi Sato, Yuta Ogura, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Koji Inazu

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-1qb7z

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates

Ana K Delgado Ayala, Ellie C. Mink, Surbhee J. Patil, Abdul Rafay, Aisha A. Shoneye, Jonathan Tran, Spencer J. Weis, Judy Zakieh, Sara M. Rocus, William Schjerven, Gregory Kharas

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-862d4

Catalysis

Working Paper

A Generalized Kinetic Model for Compartmentalization of Organometallic Catalysis

Brandon Jolly, Nathalie Co, Ashton Davis, Paula Diaconescu, Chong Liu

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-fk45p-v4

Theoretical and Computational Chemistry

Working Paper

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

Tian Lu, Qinxue Chen

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-628vh-v2

Catalysis

Working Paper

Facile Polyolefin Plastics Hydrogenolysis Catalyzed by a Surface Electrophilic d0 Hydride

Alexander H. Mason, Alessandro Motta, Anusheela Das, Qing Ma, Michael J. Bedzyk, Yosi Kratish, Tobin Marks

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-7bx90

Materials Chemistry

Working Paper

Clustering and Halogen Effects Enabled Red/Near-Infrared Room Temperature Phosphorescence from Aliphatic Cyclic Imides

Tianwen Zhu, Tianjia Yang, Qiang Zhang, Wang Zhang Yuan

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-cpq5j-v2

Energy

Working Paper

Alcohol Assisted Solution-Combustion Technique for the Synthesis of Phase-Pure BaSnO3 Nanoparticles at 130 °C

Sushobhita Chawla, Garima Aggarwal, Akash Kumar, Akhilender Jeet Singh, Dr. Balasubramaniam Kavaipatti

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-c0500

Theoretical and Computational Chemistry

Working Paper

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

Vineeth Chelur, U. Deva Priyakumar

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-013gn-v2

Organic Chemistry

Working Paper

Reactivity Studies of Thiophosgene and its Halo Versions towards Diazo Derivatives

SUDERSHAN GONDI

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-jj003

Nanoscience

Working Paper

Redox-addressable single-molecule junctions incorporating a persistent organic radical

Saman Naghibi, Sara Sangtarash, Varshini J. Kumar, Jian-Zhong Wu, Martyna M. Judd, Xiaohang Qiao, Elena Gorenskaia, Simon J. Higgins, Nicholas Cox, Richard J. Nichols, Hatef Sadeghi, Paul J. Low, Andrea Vezzoli

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-3lqf7

Theoretical and Computational Chemistry

Working Paper

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Evgenii Ziaikin, Timur Madzhidov, Alexandre Varnek

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-18x0d

Theoretical and Computational Chemistry

Working Paper

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

Eike Caldeweyher, Christoph Bauer, Ali Soltani Tehrani

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-8gthw

Inorganic Chemistry

Working Paper

Thermal Stability and Decomposition Pathways in Volatile Molybdenum(VI) Bis-Imides

Michael Land, Goran Bacic, Katherine Robertson, Sean Barry

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-pgfm8

Biological and Medicinal Chemistry

Working Paper

Galactose Oxidase Enables Modular Assembly of Conjugates from Native Antibodies with High Drug-to-Antibody Ratios

Antonio Angelastro, Alexey Barkhanskiy, Ashley P. Mattey, Edward G. Pallister, Reynard Spiess, William Goundry, Perdita Barran, Sabine L. Flitsch

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-mr3p9

Theoretical and Computational Chemistry

Working Paper

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-px6kz

Theoretical and Computational Chemistry

Working Paper

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Xi Xu, Zehua Chen, Yang Yang

Posted

Dec 06, 2021

10.26434/chemrxiv-2021-w44b8

Theoretical and Computational Chemistry

Working Paper

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

Alzbeta Tuerkova, Brandon Bongers, Ulf Norinder, Orsolya Ungvári, Virag Szekely, Andrey Tarnovskiy, Gergely Szakács, Csilla Özvegy-Laczka, Gerard J. P. van Westen, Barbara Zdrazil

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-whpsw

Theoretical and Computational Chemistry

Working Paper

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

Sara Kelly, Hendrik Heenen, Nitish Govindarajan, Karen Chan, Jens Nørskov

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-dkb6l

Chemical Engineering and Industrial Chemistry

Working Paper

The Probabilistic Deconvolution of the Distribution of Relaxation Times with Finite Gaussian Processes

Adeleke Maradesa, Baptiste Py, Emanuele Quattrocchi, Francesco Ciucci

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-g0mq2

Biological and Medicinal Chemistry

Working Paper

Self-assembled ruthenium and osmium nanosystems display potent anticancer profile by interfering with metabolic activity

Mickaël Marloye, Inam Haider, Connor J. Moore, Tyler R. Mertens, Aude Ingels, Marilin Koch, Michal O. Nowicki, Véronique Mathieu, Justin Pritchard, Samuel Awuah, Sean E. Lawler, Franck Meyer, François Dufrasne, Gilles Berger

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-cjj3w

Catalysis

Working Paper

Glycosyl Exchange of Unactivated Glycosidic Bonds: Suppressing or Embracing Side Reactivity in Catalytic Glycosylations

Joshua Martin, Girish Sati, Tanmay Malakar, Jessica Hatt, Paul Zimmerman, John Montgomery

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-xwv1j

Theoretical and Computational Chemistry

Working Paper

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-tdg7f

Materials Science

Working Paper

Variation between Antiferromagnetism and Ferrimagnetism in NiPS3 by Electron Doping

Mengjuan Mi, Xingwen Zheng, Shilei Wang, Yang Zhou, Lixuan Yu, Han Xiao, Houning Song, Bing Shen, Fangsen Li, Lihui Bai, Yanxue Chen, Shanpeng Wang, Xiaohui Liu, Yilin Wang

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-mk8zv

Materials Chemistry

Working Paper

Chemical vapor deposition of sp2-boron nitride films on Al2O3 (0001), (11𝟐0), (1𝟏02) and (10𝟏0) substrates

Sachin Sharma, Laurent Souqui, Henrik Pedersen, Hans Högberg

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-c5q8b

Catalysis

Working Paper

Facile synthesis of biomass-based carbon materials nano-Ni-based catalysts and its application in selective hydrogenation of alkynes

Jianguo liu, Jiangmin Sun, Longlong Ma

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-q62pm

Inorganic Chemistry

Working Paper

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Toru Shiozaki, Bess Vlaisavljevich

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-rk2lf-v2

Biological and Medicinal Chemistry

Working Paper

Quantitative profiling and dynamics of mRNA modifications in Escherichia coli

Dimitar Plamenov Petrov, Steffen Kaiser, Stefanie Kaiser, Kirsten Jung

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-0wc9g-v3

Physical Chemistry

Working Paper

Modulating the influenza A virus – target membrane fusion interface with synthetic DNA-lipid receptors

Elizabeth Webster, Katherine Liu, Robert Rawle, Steven Boxer

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-cm9cl-v2

Catalysis

Working Paper

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

Martin Pfeiffer, Bernd Nidetzky, Rory Crean, Cátia Moreira, Antonietta Parracino, Lothar Brecker, Friedrich Hammerschmidt, Gustav Oberdorfer, Shina Caroline Lynn Kamerlin

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-qsk5m

Materials Chemistry

Working Paper

Artificial quantum photosynthetic materials

James Quach, Sabrina L. Slimani, Roman Kostecki, Ahmed Nuri Kursunlu, Tak W. Kee, Patrick C. Tapping, Adrian M. Mak

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-wg8t6

Materials Chemistry

Working Paper

Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)

Omer Tayfuroglu, Abdul Kadir Kocak, Yunus Zorlu

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-25n6h

Analytical Chemistry

Working Paper

UV-Spectroscopic Detection of (Pyro-)Phosphate with the PUB module

Lea Eilert, Anett Schallmey, Felix Kaspar

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-846w3

Theoretical and Computational Chemistry

Working Paper

The effect of the multiple mutations in Omicron RBD on its binding to human ACE2 receptor and immune evasion: an investigation of molecular dynamics simulations

Leyun Wu, Liping Zhou, Mengxia Mo, Yishui Li, Jiaxin Han, Jintian Li, Yanqing Yang, Xinben Zhang, Chunye Gong, Kai Lu, Likun Gong, Chengkun Wu, Weiliang Zhu, Zhijian Xu

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-n23f5

Organic Chemistry

Working Paper

Merging Directed C−H Activations with High-Throughput Experimentation: Development of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization

Erik Weis, Maria Johansson, Pernilla Korsgren, Belén Martín-Matute, Magnus J Johansson

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-vp0kl

Materials Chemistry

Working Paper

More Than Carbazole Derivative Activates Room Temperature Ultralong Organic Phosphorescence of Benzoindole Derivative

Zhiyong Ma, Chen Qian, Zhimin Ma, Xiaohua Fu, Xue Zhang, Zewei Li, Huiwen Jin, Mingxing Chen, Hong Jiang, Xinru Jia

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-2dz95

Biological and Medicinal Chemistry

Working Paper

Mechanism-Based Strategy for Optimizing HaloTag Protein Labeling

Sérgio Marques, Michaela Slanska, Klaudia Chmelova, Radka Chaloupkova, Martin Marek, Spencer Clark, Jiri Damborsky, Eric T. Kool, David Bednar, Zbynek Prokop

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-9w10v

Theoretical and Computational Chemistry

Working Paper

Optimization of an in silico protocol to characterize membrane PAINS

Pedro R. Magalhães, Pedro B. P. S. Reis, Diogo Vila-Viçosa, Miguel Machuqueiro, Bruno L. Victor

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-t036h

Materials Chemistry

Working Paper

TEM study of boron phosphide: Discovery of rhombohedral BP

Boris Kulnitskiy, Vladimir Blank, Tatyana Gordeeva, Vladimir Mukhanov, Vladimir Solozhenko

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-qkn56

Materials Chemistry

Working Paper

Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks

Mohammad R. Momeni, Dil K. Limbu, Sara Abdelhamid, Shaina Pearson, Farnaz A. Shakib

Posted

Dec 07, 2021

10.26434/chemrxiv-2021-0ccx8

Theoretical and Computational Chemistry

Working Paper

A simple fragment-based method for van der Waals corrections over density functional theory

Prasanta Bandyopadhyay, Priya Priya, Mainak Sadhukhan

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-glt8v

Biological and Medicinal Chemistry

Working Paper

Zika Virus Enters Soma of Neuron through NGF/TrkA-Like Endosomal Signaling Pathway

wenzhong liu, hualan li

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-2c9mg

Polymer Science

Working Paper

Synthesis of Vinylene-Linked Covalent Organic Frameworks by Monomer-Self-Catalyzed Activation of Knoevenagel Condensation

Shuai Bi, Fancheng Meng, Dongqing Wu, Fan Zhang

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-4sxn0

Theoretical and Computational Chemistry

Working Paper

Surge - A Fast Open-Source Chemical Graph Generator

Brendan D. McKay, Mehmet Aziz Yirik, Christoph Steinbeck

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-gt5lb

Materials Science

Working Paper

Upstream rheotaxis of catalytic Janus spheres

Priyanka Sharan, Zuyao Xiao, Viviana Mancuso, William E. Uspal, Juliane Simmchen

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-9s6wz

Inorganic Chemistry

Working Paper

Phosphinate MOF formed from tetratopic ligands as proton conductive materials

Matouš Kloda, Tomáš Plecháček, Soňa Ondrušová, Petr Brázda, Petr Chalupský, Jan Rohlíček, Jan Demel, Jan Hynek

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-dmjz0

Energy

Working Paper

Chemical Decomposition of the TFSI Anion Under Aqueous Basic Conditions

Arthur France-Lanord, Fabio Pietrucci, A. Marco Saitta, Jean-Marie Tarascon, Alexis Grimaud, Mathieu Salanne

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-x7z1v

Theoretical and Computational Chemistry

Working Paper

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-7hp1s

Analytical Chemistry

Working Paper

Iodine determination in mineral water using ICP-MS: method development and analysis of brands available in Israeli stores

Vasiliy Rosen, Orit Gal Garber, Yona Chen

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-nz14l-v2

Physical Chemistry

Working Paper

A Simple and Practical Theoretical Model for Interpreting Binary Azeotropes

Jingsong Huang, Panchapakesan Ganesh, Bobby G. Sumpter, David S. Sholl, Kunlun Hong

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-xsj92-v2

Catalysis

Working Paper

Electrochemical Reduction of CO2 on Au Electrocatalysts in a Zero-Gap, Half-Cell Gas Diffusion Electrode Setup: a Systematic Performance Evaluation and Comparison to a H-cell Setup

Shima Alinejad, Jonathan Quinson, Gustav K.H. Wiberg, Nicolas Schlegel, Damin Zhang, Yao Li, Sven Reichenberger, Stephan Barcikowski, Matthias Arenz

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-1t50s-v3

Physical Chemistry

Working Paper

Evaluating Fast Methods for Static Polarizabilities on Extended Conjugated Oligomers

Danielle Heiner, Dakota Folmsbee, Luke Langkamp, Geoffrey Hutchison

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-pv54s-v2

Chemical Engineering and Industrial Chemistry

Working Paper

NeuralTPL: a deep learning approach for efficient reaction space exploration

Yue Wan, Xin Li, Xiaorui Wang, Xiaojun Yao, Benben Liao, Cheng-Yu Hsieh, Shengyu Zhang

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-xvcwb

Biological and Medicinal Chemistry

Working Paper

Structure-based Discovery of a Series of NSD2-PWWP1 Inhibitors

Na Li, Hong Yang, Ke Liu, Liwei Zhou, Yuting Huang, Danyan Cao, Yanlian Li, Yaoliang Sun, Aisong Yu, Zhiyan Du, Feng Yu, Ying Zhang, Bingyang Wang, Meiyu Geng, Jian Li, Shilin Xu, Bing Xiong, Xun Huang, Tongchao Liu

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-16gl7-v2

Biological and Medicinal Chemistry

Working Paper

Structure-Guided Optimization of Small-Molecule Folate Uptake Inhibitors Targeting the Energy-Coupling Factor Transporters

Alexander F. Kiefer, Spyridon Bousis, Mostafa M. Hamed, Eleonora Diamanti, Jörg Haupenthal, Anna K. H. Hirsch

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-gstjz

Organic Chemistry

Working Paper

Oxygen Stable Electrochemical CO2 Capture and Concentration through Alcohol Additives

Jenny Yang, Jeffrey Barlow

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-2lg87

Theoretical and Computational Chemistry

Working Paper

Polymer Degradation through Chemical Change: A Quantum-based Test of Inferred Reactions in Irradiated Polydimethylsiloxane

Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-7c1j0

Catalysis

Working Paper

Mechanistic insight into deep holes from interband transitions in Palladium nanoparticle photocatalysts

Pin Lyu, Randy Espinoza, Md. Imran Khan, William C. Spaller, Sayantani Ghosh, Son C. Nguyen

Posted

Dec 08, 2021

10.26434/chemrxiv-2021-2qx43

Biological and Medicinal Chemistry

Working Paper

Glycosylation as a key for enhancing drug recognition into spike glycoprotein of SARS-CoV-2

Georcki Ropón-Palacios, Jhon Pérez-Silva, Ricardo Rojas-Humpire, Gustavo E. Olivos-Ramírez, Manuel Chenet-Zuta, Victor Cornejo-Villanueva, Sheyla Carmen-Sifuentes, Kewin Otazu, Yaritza L. Ramirez-Díaz, Ihosvany Camps

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-gq85t

Catalysis

Working Paper

Alkali metal cations can inhibit non-covalent catalysis

Nazar Rad, Volodymyr Sashuk

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-slgsn

Theoretical and Computational Chemistry

Working Paper

Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques

Umberto Raucci, Valerio Rizzi, Michele Parrinello

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-qm95t

Polymer Science

Working Paper

Ratiometric Flapping Force Probe That Works in Polymer Gels

Takuya Yamakado, Shohei Saito

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-g0k1t

Theoretical and Computational Chemistry

Working Paper

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ernest Awoonor-Williams

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-zpp2j-v2

Physical Chemistry

Working Paper

Na-β-Al2O3 stabilized Fe2O3 oxygen carriers for chemical looping water splitting: correlating structure with redox stability

Nur Sena Yüzbasi, Andac Armutlulu, Thomas Huthwelker, Paula Abdala, Christoph Müller

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-zgvvm-v2

Organic Chemistry

Working Paper

Organic Photoredox Catalyzed Direct Hydroamination of Ynamides with Azoles

Yongming Deng, Ban Wang, Gavin Mccabe, Mitchell Parrish, Jujhar Singh, Matthias Zeller

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-bwwfv

Materials Science

Working Paper

Graphitic Cathodes for Aluminum Batteries with Aqueous Electrolytes

Jasmin Smajic, Amira Alazmi, Nimer Wehbe, Pedro M. F. J. Costa

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-q1rw1-v3

Catalysis

Working Paper

Tandem Triphosgene-Assisted Metal-Free One-pot Preparation of Nitriles and Amides from Aldehydes and Ketones

Jianguo liu, Xiu-Zhi Wei, Longlong Ma

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-gnlmf

Materials Chemistry

Working Paper

Role of Central Atom on the Pressure Response of 2D Perovskites Containing a Long Alkyl Chain (Decylammonium, DA): DA2PbI4 and DA2GeI4

Lorenzo Malavasi, Marta Morana, Boby Joseph, Mauro Coduri, Ausonio Tuissi, Thomas B. Shiell, Timothy A. Strobel, Gianluca Accorsi, Rossella Chiara

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-mfkh0

Catalysis

Working Paper

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

Anand Mohan Verma, Laura Laverdure, Marko Melander, Karoliina Honkala

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-chhng-v5

Inorganic Chemistry

Working Paper

New Modular Organic Platform For Understanding The Effect Of Structural Changes On Slow Magnetic Relaxation In Mononuclear Octahedral Copper(II) Complexes

Dawid Marcinkowski, Ariel Adamski, Maciej Kubicki, Giuseppe Consiglio, Violetta Patroniak, Tomasz Ślusarski, Muhammed Açıkgöz, Daria Szeliga, Nahir Vadra, Mirosław Karbowiak, Ireneusz Stefaniuk, Czesław Rudowicz, Adam Gorczyński, Maria Korabik

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-gzrgj-v2

Inorganic Chemistry

Working Paper

A complete biomimetic iron-sulfur cubane redox series

Liam Grunwald, Martin Clémancey, Daniel Klose, Lionel Dubois, Serge Gambarelli, Gunnar Jeschke, Michael Wörle, Geneviève Blondin, Victor Mougel

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-4qzlh-v2

Inorganic Chemistry

Working Paper

Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

Hanna Oher, Geoffroy Ferru, Laurent Couston, Laurence Berthon, Dominique Guillaumont, Florent Réal, Thomas Vercouter, Valérie Vallet

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-9sjjh-v2

Materials Science

Working Paper

The Growth Mechanism of Lithium Dendrites and its Coupling to Mechanical Stress

Julian Becherer, Dominik Kramer, Reiner Mönig

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-spdlx

Materials Science

Working Paper

Nanoscale electrochemical 3D deposition of cobalt with nanosecond voltage pulses in an STM

Alain Reiser, Rolf Schuster, Ralph Spolenak

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-3pq2v

Analytical Chemistry

Working Paper

Characterization of DNA nanostructure stability by size exclusion chromatography

Nicole Langlois, Heather Clark

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-ph8tz

Polymer Science

Working Paper

Non-enzymatic oligonucleotide ligation in photoswitchable coacervate protocells sustains compartment-content coupling

Tommaso Pietro FRACCIA, Nicolas MARTIN

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-zg20r

Chemical Engineering and Industrial Chemistry

Working Paper

Technical and economic performance of the dithionite-assisted organosolv fractionation of lignocellulosic biomass

Filippo Brienza, Korneel Van Aelst, François Devred, Delphine Magnin, Maxim Tschulkow, Philippe Nimmegeers, Steven Van Passel, Bert F. Sels, Patrick Gerin, Damien Debecker, Iwona Cybulska

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-668nw

Biological and Medicinal Chemistry

Working Paper

Interaction of a Short Antimicrobial Peptide on Charged Lipid Bilayer: A Case Study on Aurein 1.2 Peptide

Shuo Qian, Piotr Zolnierczuk

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-48vzg

Catalysis

Working Paper

Abiotic sugar synthesis from CO2 electrolysis

Stefano Cestellos-Blanco, Sheena Louisia, Michael Ross, Yifan Li, Tyler Detomasi, Jessica Cestellos Spradlin, Daniel Nomura, Peidong Yang

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-9srsx

Organic Chemistry

Working Paper

The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes

Croix Laconsay, Tyler Rho, Dean Tantillo

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-x39fb

Catalysis

Working Paper

Graphene encapsulated low-load nitrogen-doped bimetallic magnetic Pd/Fe@N/C catalyst for the reductive amination of nitroarene under mild conditions

Jianguo liu, Shanshan Lin, Longlong Ma

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-jr4xf

Organic Chemistry

Working Paper

Formation of supramolecular nanostructures via in situ self-assembly and post-assembly modification of a biocatalytically constructed dipeptide hydrazide

Yuki Shintani, Taku Ohtomi, Aya Shibata, Yoshiaki Kitamura, Koichiro M. Hirosawa, Kenichi G.N. Suzuki, Masato Ikeda

Posted

Dec 09, 2021

10.26434/chemrxiv-2021-45rks

Catalysis

Working Paper

Alkene Difunctionalization Directed by Free Amines: Diamine Synthesis via Nickel-Catalyzed 1,2-Carboamination

Taeho Kang, José Manuel González, Zi-Qi Li, Klement Foo, Peter Cheng, Keary Engle

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-x6h4c

Catalysis

Working Paper

Calculation of the Tafel slope and reaction order of the oxygen evolution reaction between pH 12 and pH 14 for the adsorbate mechanism

Denis Antipin, Marcel Risch

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-hgbq6

Physical Chemistry

Working Paper

Gently Does It!: In Situ Preparation of Alkali Metal - Solid Electrolyte Interfaces for Photoelectron Spectroscopy

Joshua Gibson, Sudarshan Narayanan, Jack Swallow, Pardeep Kumar-Thakur, Mauro Pasta, Tien-Lin Lee, Robert Weatherup

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-xzkl8

Organic Chemistry

Working Paper

Synthesis and emission properties of 1,1,4,4-tetracyanobutadienes derived from ynamides bearing fluorophores

Clotilde Philippe, Anh Thy Bui, Maxime Beau, Hugo Bloux, François Riobé, Olivier Mongin, Thierry Roisnel, Marie Cordier, Frédéric Paul, Loïc Lemiègre, Yann Trolez

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-g35z0

Chemical Education

Working Paper

Application of Linear Free Energy Relationships (LFER) to pKaH+ of Benzimidazolium Cations: Chemical Education Perspective

Sanjeev Rachuru, Jagannadham Vandanapu

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-fkd5j

Biological and Medicinal Chemistry

Working Paper

Size dependent inhibition of sperm motility by copper particles as a path towards reversible male contraception

Purnesh Chattopadhyay, Veronika Magdanz, Konstantin Borchert, Dana Schwarz, Juliane Simmchen

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-zmv6h

Biological and Medicinal Chemistry

Working Paper

Online tools to easily build augmented reality models of biomolecules that run right on the web

Fabio Cortés Rodríguez, Matteo Dal Peraro, Luciano Abriata

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-bj119-v2

Biological and Medicinal Chemistry

Working Paper

Highly Chemo-, Regio- and Stereoselective Cysteine Modification of Peptides and Proteins with Ynamides

Changliu Wang, Zhenguang Zhao, Reem Ghadir, Yuqing Li, Yongli Zhao, Norman Metanis, Junfeng Zhao

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-9gxpp

Physical Chemistry

Working Paper

Visualizing the three-step freezing process and three-phase reaction not predicted by the (NH4) 2SO4/H2O phase diagram

Anatoli Bogdan

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-8t2vk

Catalysis

Working Paper

Asymmetric Synthesis of Propargylic alfa-Chiral Tertiary Amines by Reductive Alkynylation of Tertiary Amides Using Ir/Cu Tandem Catalysis

Toolika Agrawal, Kimberly Perez-Morales, Jermaine Cort, Joshua Sieber

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-9fhcr

Theoretical and Computational Chemistry

Working Paper

An Electric Field–Based Approach for Quantifying Volumes and Radii of Chemically Affected Space

Austin Mroz, Joshua Davis, Christopher Hendon

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-hdg10

Theoretical and Computational Chemistry

Working Paper

Ultrafast intersystem crossing in xanthone from wavepacket dynamics

Marc Alías Rodríguez, Coen De Graaf, Miquel Huix-Rotllant

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-k6hqt-v3

Catalysis

Working Paper

Solvent controlled selective photocatalytic oxidation of benzyl alcohol over Ni@C/TiO2

Song Zhenlong, Jianguo Liu, Qi Zhang

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-l53j3

Theoretical and Computational Chemistry

Working Paper

Conformational Sampling for Transition State Searches on a Computational Budget

Qiyuan Zhao, Hsuan-Hao Hsu, Brett Savoie

Posted

Dec 10, 2021

10.26434/chemrxiv-2021-xhxtc

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel phenoxy and benzyloxy ring-substituted tert-butyl phenylcyanoacrylates

Divya Reddy, Sierra S. Schmitt, Paige E. Sevald, Teodora Simic, Catalina S. Torres Reyes, Daya K. Yadav, Sara Rocus, William S. Schjerven, Gregory Kharas

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-qk59n

Theoretical and Computational Chemistry

Working Paper

Dissociation pathways of the p53 DNA binding domain from DNA and critical roles of key residues elucidated by dPaCS-MD/MSM

Mohamed Sobeh, Akio kitao

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-z08zx

Biological and Medicinal Chemistry

Working Paper

A Chemical Chaperone That Prevents Insulin Fibrillation

Anirban Das, Yogesh Gangarde, Ishu Saraogi

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-3vhn4

Theoretical and Computational Chemistry

Working Paper

Heterogeneous Catalysts in Grammar School

Johannes T. Margraf, Zachary W. Ulissi, Yousung Jung, Karsten Reuter

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-bd6g6

Catalysis

Working Paper

Visible-Light-Mediated Photocatalytic Selective N-Methylation of Amines using CO2 under mild reaction condition via NH2-MIL-125 (Ti) MOF catalyst

Jianguo liu, Xiuzhi Wei, Longlong Ma

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-hzkzn

Catalysis

Working Paper

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

Daniel Ess, Nathan Morgan, Steven Maley, Doo-Hyun Kwon, Michael Webster-Gardiner, Brooke Small, Orson Sydora, Steven Bischof

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-brx24

Chemical Engineering and Industrial Chemistry

Working Paper

Super-bridging Fibrous Materials for Water Treatment: Impacts on Removal of Plastic Particles, Phosphorus and Natural Organic Matter

Mathieu Lapointe, Heidi Jahandideh, Jeffrey Farner, Nathalie Tufenkji

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-jrrhr-v3

Inorganic Chemistry

Working Paper

Analysis of vibronic coupling in a 4f molecular magnet with FIRMS

Jon G. C. Kragskow, Jonathan Marbey, Christian Dirk Buch, Joscha Nehrkorn, Mykhaylo Ozerov, Stergios Piligkos, Stephen Hill, Nicholas Chilton

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-jhlt2-v2

Physical Chemistry

Working Paper

Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence Fried, Sorin Bastea

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-l2wrp-v2

Polymer Science

Working Paper

Machine learning to explain printability induced by rheology additives

Ali Nadernezhad, Jürgen Groll

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-41mn8

Biological and Medicinal Chemistry

Working Paper

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Gabriela C. Schröder, William B. O'Dell, Simon P. Webb, Pratul K. Agarwal, Flora Meilleur

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-n4c1x

Chemical Engineering and Industrial Chemistry

Working Paper

Waste apple pomace conversion to acrylic acid: Economic and environmental assessment

Oseweuba Okoro, Lei Nie, Houman Alimoradi, Amin Shavandi

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-0brbt

Theoretical and Computational Chemistry

Working Paper

High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O'Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-6cs91

Materials Science

Working Paper

Highly luminescent hetero-ligand MOF nanocrystals with engineered massive Stokes shift for photonic applications.

Jacopo Perego, Charl Bezuidenhout, Irene Villa, Francesca Cova, Roberta Crapanzano, Isabel Frank, Fiammetta Pagano, Nicolaus Kratochwill, Etiennette Auffray, Silvia Bracco, Anna Vedda, Christophe Dujardin, Piero Sozzani, Francesco Meinardi, Angiolina Comotti, Angelo Monguzzi

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-j78m4

Materials Science

Working Paper

indexGIXS – software for visualizing and interactive indexing of grazing-incidence scattering data

Detlef-M. Smilgies, Ruipeng Li

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-j1bww-v2

Organic Chemistry

Working Paper

Ring-Opening of Epoxides by Pendant Silanols

SHYAM SATHYAMOORTHI, Someshwar Nagamalla, Joel Mague

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-ldl9p

Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-8x13n

Catalysis

Working Paper

Finding the Sweet Spot of Photocatalysis – A Case Study using Bipyridine-based CTFs

Marcelo Alves Fávaro, Daniel Ditz, Jin Yang, Ashta C. Ghosh, Chantal Lorentz, Jérôme Roeser, Elsje Alessandra Quadrelli, Arne Thomas, Regina Palkovits, Jérôme Canivet, Florian M. Wisser

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-zthkp

Organic Chemistry

Working Paper

Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures

Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Yamamoto

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-9nhm1-v2

Analytical Chemistry

Working Paper

In vitro/ In vivo Electrochemical Detection of Pt(II) Species

Alexander Vaneev, Petr Gorelkin, Olga Krasnovskaya, Roman Akasov, Daniil Spector, Elena Lopatukhina, Roman Timoshenko, Anastasia Garanina, Yanjun Zhang, Sergey Salikhov, Christopher Edwards, Natalia Klyachko, Yasufumi Takahashi, Alexander Majouga, Yuri Korchev, Alexander Erofeev

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-dhk4c

Organic Chemistry

Working Paper

Mechanically axially chiral catenanes and noncanonical chiral rotaxanes

John Maynard, Peter Gallagher, David Lozano, Patrick Butler, Steve Goldup

Posted

Dec 13, 2021

10.26434/chemrxiv-2021-rlm8t-v3

Organic Chemistry

Working Paper

Polyyne [3]rotaxanes: Synthesis via dicobalt carbonyl complexes and enhanced stability

Connor Patrick, Joseph Woods, Przemyslaw Gawel, Claire Otteson, Amber Thompson, Tim Claridge, Ramesh Jasti, Harry Anderson

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-wlz9b

Physical Chemistry

Working Paper

Exploring Structural Nuances in Germanium Halide Perovskites using Solid-state 73Ge and 133Cs NMR Spectroscopy

Riley Hooper, Chuyi Ni, Dylan Tkachuk, Yingjie He, Victor Terskikh, Jonathan Veinot, Vladimir Michaelis

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-6tl3z

Theoretical and Computational Chemistry

Working Paper

CalcUS: An Open-Source Computational Chemistry Web Platform

Raphaël Robidas, Claude Legault

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-jw10x

Biological and Medicinal Chemistry

Working Paper

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Andrew McNutt, David Koes

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-vcmzz

Physical Chemistry

Working Paper

Highly ordered N-heterocyclic carbene monolayers on Cu(111)

Eloise Angove, Federico Grillo, Herbert Früchtl, Alex Veinot, Ishwar Singh, Hugh Horton, Cathleen Crudden, Christopher Baddeley

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-dl7mg-v2

Materials Chemistry

Working Paper

Communication and Cross-Regulation Between Multiple Concatenated Enzymatic Reaction Networks

Mo Sun, Jie Deng, Andreas Walther

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-l3hzf

Materials Chemistry

Working Paper

Engineering Mesophase Stability and Structure via Incorporation of Cyclic Terminal Groups

Richard Mandle, Laurence Abbott, Luma Fritsch, Rachel Parker, Sam Hart, Adrian Whitwood, Stephen Cowling, John Moore, John Goodby

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-knz5s

Catalysis

Working Paper

Exploration of the Photocatalytic Cycle for Sacrificial Hydrogen Evolution by Conjugated Polymers Containing Heteroatoms

Andrew Prentice, Martijn Zwijnenburg

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-7dfbv

Organic Chemistry

Working Paper

Electrochemically Driven Cross-Electrophile Coupling of Alkyl Halides

Song Lin, Wen Zhang, Lingxiang Lu, Wendy Zhang, Jose Mondragon, Skyler Ware, Jonas Rein, Neil Strotman, Dan Lehnherr, Kimberly See

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-c2hd6-v2

Organic Chemistry

Working Paper

Mn-Mediated Alpha-Radical Addition of Carbonyls to Olefins: Systematic Study, Scope, and Electrocatalysis

Sylvain CHARVET, Maurice MÉDEBIELLE, Julien VANTOUROUT

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-1fd9k

Catalysis

Working Paper

The Role of an Inert Electrode Support in Plasmonic Electrocatalysis

Sagar Ganguli, Alina Sekretareva

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-412k8

Biological and Medicinal Chemistry

Working Paper

Protein pKa prediction by tree-based machine learning

Ada Y. Chen, Juyong Lee, Ana Damjanovic, Bernard R. Brooks

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-4d420

Catalysis

Working Paper

Synthesis of Cyclohexanones by a Tandem Photocatalyzed Annulation

Anna Bay, Emmie Farnam, Karl Scheidt

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-nhz03

Organic Chemistry

Working Paper

Biocatalytic asymmetric construction of secondary and tertiary fluorides from β-fluoro-α-ketoacids

Jason Fang, Laura Turner, Michelle Chang

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-674rl

Catalysis

Working Paper

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

Hao Zhou, Lu Chen, Yong Guo, Xiaohui Liu, Xin-Ping Wu, Xue-Qing Gong, Yanqin Wang

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-g3gbd

Physical Chemistry

Working Paper

Dendrite-free alkali-metal electrodeposition from contact-ion-pair state induced by mixing alkaline earth cation

Hongyi Li, Masaki Murayama, Tetsu Ichitsubo

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-v0rdz

Organic Chemistry

Working Paper

Convergent Total Synthesis of (+)-Calcipotriol: A Scalable, Modular Approach to Vitamin D Analogs

Jieyu Gu, Kevin Rodriguez, yuzuru kanda, Shenghua Yang, Michal Ociepa, Henrik Wilke, Arteen Abrishami, Lars Joergensen, Tine Skak-Nielsen, Jason Chen, phil baran

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-kn6tl

Catalysis

Working Paper

Reactivity of Iridium Complexes of a Triphosphorus-Pincer Ligand Based on a Secondary Phosphine. Catalytic Alkane Dehydrogenation and the Origin of Extremely High Activity

Benjamin Gordon, Nicholas Lease, Thomas Emge, Faraj Hasanayn, Alan Goldman

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-mqjrc

Organic Chemistry

Working Paper

Hierarchical living assembly: fabrication and visualization of multiblock microstructures

Xiujuan Shi, Jun Zhang, Junkai Liu, Xueqian Zhao, Haoran Wang, Peifa Wei, Xin-Long Ni, Herman H.-Y. Sung, Ian D. Williams, Wai Kit Ng, Kam Sing Wong, Jacky W. Y. Lam, Lin Wang, Ben Zhong Tang

Posted

Dec 14, 2021

10.26434/chemrxiv-2021-dh4vj

Chemical Education

Working Paper

Reactivity-Selectivity Principle: Phenyl Group in Indazole Makes It More Lucid

Sanjeev Rachuru, Jagannadham Vandanapu

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-9jdkr

Materials Chemistry

Working Paper

Helical Molecular Springs under High Pressure

Jiaxu Liang, Cheng-Wei Ju, Wenhao Zheng, Manfred Wagner, Zijie Qiu, Tanja Weil, Klaus Müllen

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-w3r3j

Theoretical and Computational Chemistry

Working Paper

Fast and automated identification of reactions with low barriers using meta-MD simulations

Maria H. Rasmussen, Jan H. Jensen

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-qlsgm

Energy

Working Paper

The properties of highly concentrated aqueous CH3COOK/Na binary electrolyte and its use in sodium-ion batteries

Shahid Khalid, Nicolò Pianta, Simone Bonizzoni, Percarlo Mustarelli, Riccardo Ruffo

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-1jxxp

Polymer Science

Working Paper

Explore High Thermal Conductivity Amorphous Polymers using Reinforcement Learning

RUIMIN MA, Hanfeng Zhang, Tengfei Luo

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-6jftj-v2

Theoretical and Computational Chemistry

Working Paper

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Alice Brankin, Philip Fowler

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-shfgp

Polymer Science

Working Paper

Symmetric RAFT-agent for synthesizing multiblock copolymers with different activated monomers

Lena Petrozziello, Matthias Häußler, Christoph Kayser, Markus Klapper

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-72kqf

Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-jm3p8

Materials Science

Working Paper

Influence of Halide Substitution and External Stimuli on Ion Transport in Inverted MAPb(I1-xBrx)3 Perovskite Solar Cells

Hamza Javaid, Christie L.C. Ellis, Emily C. Smith, Yao Liu, Monojit Bag, D. Venkataraman

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-cw1l0

Materials Science

Working Paper

A Complementary Silicon Quantum Dot-Enzyme Platform for Selective Detection of Nitroaromatics Compounds

Leanne Milburn, Christopher Jay Robidillo, Rochelin Dalangin, Jonathan Veinot

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-vl2vz-v2

Catalysis

Working Paper

Strain-Release Arylations for the Bis-Functionalization of Azetidines

Florian Trauner, Felix Reiners, Kodjo-Edmond Apaloo-Messan, Benedikt Nißl, Muhammad Shahbaz, Jiang Dongfang, Julian Aicher, Dorian Didier

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-71t5r

Materials Chemistry

Working Paper

Thorough investigation on the high-temperature polymorphism of dipentyl-perylenediimide: thermal expansion vs polymorphic transition.

Francesco Marin, Serena Tombolesi, Tommaso Salzillo, Omer Yaffe, Lucia Maini

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-2kfrp

Energy

Working Paper

Blatter Radicals as Bipolar Materials for Symmetric Redox-Flow Batteries

Jelte Steen, Jules Nuismer, Vytautas Eiva, Albert Wiglema, Nicolas Daub, Johan Hjelm, Edwin Otten

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-d0szn

Theoretical and Computational Chemistry

Working Paper

Towards autonomous analysis of Chemical Exchange Saturation Transfer experiments using Deep Neural Networks

Gogulan Karunanithy, Tairan Yuwen, Lewis E Kay, D Flemming Hansen

Posted

Dec 15, 2021

10.26434/chemrxiv-2021-r1cmw

Chemical Engineering and Industrial Chemistry

Working Paper

Experimental validation of an adsorbent-agnostic artificial neural network (ANN) framework for the design and optimization of cyclic adsorption processes

Kasturi Nagesh Pai, Tai T.T. Nguyen, Vinay Prasad, Arvind Rajendran

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-26xgh

Catalysis

Working Paper

Non-metal photochemical reduction of CO2 to formate with organohydride-recycle strategy

Weibin Xie, Jiasheng Xu, Ubaidah Md Idros, Jouji Katsuhira, Masaaki Fuki, Masahiko Hayashi, Yasuhiro Kobori, Ryosuke Matsubara

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-ch3ts

Polymer Science

Working Paper

Growth Kinetics of Single Polymer Particles in Solution via Active-Feedback 3D Tracking

Donggeng Yu, Antonio Garcia IV, Suzanne A. Blum, Kevin D. Welsher

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-hf714

Catalysis

Working Paper

Grain-boundary-rich Pt nanoparticle assembly for catalytic hydrogen sensing at room temperature

LONG LUO, Xin Geng, Shuwei Li, Jaeyoung Heo, Yi Peng, Wenhui Hu, Yanchao Liu, Jier Huang, Yang Ren, Dongsheng Li, Liang Zhang

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-tm34c

Organic Chemistry

Working Paper

Robust organic cages prepared using hydrazone condensation display sulfate/hydrogenphosphate selectivity in water

Emer Foyle, Thomas Mason, Michelle Coote, Ekaterina Izgorodina, Nicholas White

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-qqhs8

Analytical Chemistry

Working Paper

Frequency-selective Heteronuclear Correlation (FS-HETCOR) Experiments in Solid-State NMR

Zhengfeng Zhang, Yongchao Su, Jun Yang

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-27lw3

Theoretical and Computational Chemistry

Working Paper

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, U. Deva Priyakumar

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-4hc7k

Polymer Science

Working Paper

Side Chain Dispersity Matters: Topologically Precise and Discrete Bottlebrush Polymers

Nduka Ogbonna, Michael Dearman, Cheng-Ta Cho, Bhuvnesh Bharti, Andrew J. Peters, Jimmy Lawrence

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-0vjfg

Nanoscience

Working Paper

Coarse-grained molecular models of the surface of hair

Erik Weiand, James P. Ewen, Peter H. Koenig, Yuri Roiter, Steven H. Page, Stefano Angioletti-Uberti, Daniele Dini

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-7jpc1

Theoretical and Computational Chemistry

Working Paper

KiSSim: Predicting off-targets from structural similarities in the kinome

Dominique Sydow, Eva Aßmann, Albert J. Kooistra, Friedrich Rippmann, Andrea Volkamer

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-n3288

Polymer Science

Working Paper

Synthesis and characterization of poly N-isopropylacrylamide-co-acrylic acid and their binary blend films properties

Santiago Pablo Fernandez Bordin, Juan Manuel Padró, Víctor Galván Josa, Marcelo Ricardo Romero

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-s0f6w

Theoretical and Computational Chemistry

Working Paper

Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals

Kazuki Morita, Daniel Davies, Keith Butler, Aron Walsh

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-4zs27-v3

Energy

Working Paper

Electrolyte reactivity at the charged Ni-rich cathode interface and degradation in Li-ion batteries

Wesley M. Dose, Israel Temprano, Jennifer P. Allen, Erik Björklund, Christopher A. O’Keefe, Weiqun Li, B. Layla Mehdi, Robert S. Weatherup, Michael F. L. De Volder, Clare P. Grey

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-xnjrt

Materials Chemistry

Working Paper

Designing Highly Stable Poly(sarcosine)-based Telodendrimer Micelles with High Drug Content Exemplified with Fulvestrant

Qing Yu, Richard England, Anders Gunnarsson, Robert Luxenhofer, Kevin Treacher, Marianne Ashford

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-p3jf5

Materials Chemistry

Working Paper

A Porphyrin Pentamer as a Bright Emitter for NIR OLEDs

Lara Tejerina, Alexandros Rapidis, Michel Rickhaus, Petri Murto, Zewdneh Genene, Ergang Wang, Alessandro Minotto, Harry Anderson, Franco Cacialli

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-v8b0k

Physical Chemistry

Working Paper

Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking  Assessment and Deconvolution

Leila Sakhtemanian, Mohammad Hadi Ghatee

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-1v2cb

Materials Science

Working Paper

Water transport through epoxy-based powder pipeline coatings

Hossein Zargarnezhad, Edouard Asselin, Dennis Wong, C.N. Catherine Lam

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-np0ts-v3

Theoretical and Computational Chemistry

Working Paper

Moving Mountains: Reshaping the Activity Volcano of Electrocatalysis with Fluxional Subnano Clusters

Zisheng Zhang, Borna Zandkarimi, Julen Munarriz, Claire Dickerson, Anastassia N. Alexandrova

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-gn486

Biological and Medicinal Chemistry

Working Paper

De Novo Design of Type II Topoisomerase Inhibitors as Potential Antimicrobial Agents Targeting a Novel Binding Region

Kyle Orritt, Juliette Newell, Lipeng Feng, Thomas Germe, Lauren Abbott, Holly Jackson, Benjamin Bury, Anthony Maxwell, Martin McPhillie, Colin Fishwick

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-290nh-v2

Materials Chemistry

Working Paper

Red Carbon: a Carbon-Oxygen-based covalent semiconductor for selective amine sensing

Paolo Giusto, Daniel Cruz, Yael Rodriguez, Regina Rothe, Nadezda Tarakina

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-4jzd5

Energy

Working Paper

Ultrafast Triplet Generation at the Lead Halide Perovskite/Rubrene Interface

Carl Conti, Alexander Bieber, Zachary VanOrman, Gregory Moller, Sarah Wieghold, Richard Schaller, Geoffrey Strouse, Lea Nienhaus

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-rp36t

Materials Chemistry

Working Paper

Mapping out the aqueous surface chemistry of metal oxide nanocrystals; carboxylate, phosphonate and catecholate ligands

Loren Deblock, Rohan Pokratath, Klaartje De Buysser, Jonathan De Roo

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-zjnrt

Materials Chemistry

Working Paper

Electrostatic loading and photoredox-based release of molecular cargo from oligoviologen-crosslinked microparticles

Mark Palmquist, Max Gruschka, Jovelt Dorsainvil, Abigail Delawder, Tiana Saak, Mary Danielson, Jonathan Barnes

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-dp7br

Catalysis

Working Paper

Nickel-Catalyzed Defluorinative Coupling of Aliphatic Aldehydes with Trifluoromethyl Styrenes

Jichao Xiao, John Montgomery

Posted

Dec 16, 2021

10.26434/chemrxiv-2021-hsrb2-v2

Theoretical and Computational Chemistry

Working Paper

Enhancing the Inhomogeneonus Photodynamics of Canonical Bacteriophytochrome

Jakub Rydzewski, Katarzyna Walczewska-Szewc, Sylwia Czach, Wiesław Nowak, Krzysztof Kuczera

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-n8hlc-v2

Biological and Medicinal Chemistry

Working Paper

Development of a First-in-Class Small Molecule Inhibitor of the C-terminal Hsp90 Dimerization

Sanil Bhatia, Lukas Spanier, David Bickel, Niklas Dienstbier, Vitalij Woloschin, Melina Vogt, Henrik Pols, Beate Lungerich, Jens Reiners, Narges Aghaallaei, Daniela Diedrich, Benedikt Frieg, Julian Schliehe-Diecks, Bertan Boop, Franziska Lang, Mohanraj Gopalswamy, Jennifer Loschwitz, Baubak Bajohgli, Julia Skokowa, Arndt Borkhardt, Julia Hauer, Finn K. Hansen, Sander H.J. Smits, Joachim Jose, Holger Gohlke, Thomas Kurz

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-qwxbh

Physical Chemistry

Working Paper

Approaching the Spin-Statistical Limit in Visible-to-UV Photon Upconversion

Axel Olesund, Jessica Johnsson, Fredrik Edhborg, Shima Ghasemi, Kasper Moth-Poulsen, Bo Albinsson

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-1s4fm

Polymer Science

Working Paper

A Polymer Prodrug Strategy to Switch from Intravenous to Subcutaneous Cancer Therapy for Irritant/Vesicant Drugs

Alexandre Bordat, Tanguy Boissenot, Nada Ibrahim, Marianne Ferrere, Manon Levêque, Stéphanie Denis, Sébastien Garcia-Argote, Olivia Carvalho, Jérôme Abadie, Catherine Cailleau, Gregory Pieters, Nicolas Tsapis, Julien Nicolas

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-h0cwv-v2

Inorganic Chemistry

Working Paper

Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses

Rohan Pokratath, Dietger Van den Eynden, Susan Rudd Cooper, Jette Katja Mathiesen, Valérie Waser, Mike Devereux, Simon Billinge, Markus Meuwly, Kirsten M. Ø. Jensen, Jonathan De Roo

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-4wp0x

Catalysis

Working Paper

Dual promotional effect of CuxO clusters grown with atomic layer deposition on TiO2 for photocatalytic hydrogen production

Saeed Saedy, Nico Hiemstra, Dominik Benz, Hao van Bui, Michael Nolan, J Ruud van Ommen

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-hb0cg

Organometallic Chemistry

Working Paper

Ligand exchange in zirconocene dichloride–diethylzinc bimetallic systems

Oleg Mozgovoj, Rita Kadikova, Ilfir Ramazanov, Leonard Khalilov, Usein Dzhemilev

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-tsrks-v2

Organic Chemistry

Working Paper

Reduced Molecular Flavins as Single-Electron Reductants after Photo-Excitation

Richard Foja, Alexandra Walter, Christian Jandl, Erling Thyrhaug, Jürgen Hauer, Golo Storch

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-n0n8c

Theoretical and Computational Chemistry

Working Paper

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

Alexander Wade, Agastya Bhati, Shunzhou Wan, Peter Coveney

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-nqp8r

Theoretical and Computational Chemistry

Working Paper

α-Helix in Cystathionine β-Synthase Enzyme Acts as Electron Reservoir

Aashish Bhatt, Aritra Mukhopadhyaya, Md. Ehesan Ali

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-4gtwr

Catalysis

Working Paper

Dicoordinate Au(I)–Ethylene Complexes as Hydroamination Catalysts

Miquel Navarro, Macarena G. Alferez, Morgane de Sousa, Juan Miranda-Pizarro, Jesus Campos

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-1fdps

Physical Chemistry

Working Paper

Liquid-liquid phase separated microdomains of an amphiphilic graft copolymer in a surfactant-rich medium

Xavier Castellvi Corrons, Jeremie Gummel, Johan Smets, Debora Berti

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-52kxn

Analytical Chemistry

Working Paper

Temperature Regulates Stability, Ligand Binding (Mg2+ and ATP) and Stoichiometry of GroEL/GroES Complexes

Thomas E Walker, Mehdi Shirzadeh, He Mirabel Sun, Jacob W McCabe, Andrew Roth, Zahra Moghadamchargari, David E Clemmer, Arthur Laganowsky, Hays Rye, David H Russell

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-vk20s-v2

Organic Chemistry

Working Paper

Synthesis of α- and β-Carbolines by a Metalation/Negishi Cross-Coupling/SNAr Reaction Sequence

Shainthavaan Sathiyalingam, Stefan Roesner

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-p8wcv-v2

Catalysis

Working Paper

Optimizing the use of a “Zero-Gap” Gas Diffusion Electrode Setup for Electrochemical Reduction of CO2

Shima Alinejad, Jonathan Quinson, Yao Li, Ying Kong, Sven Reichenberger, Stephan Barcikowski, Peter Broekmann, Matthias Arenz

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-8k376

Inorganic Chemistry

Working Paper

Synthesis, structure and thermal stability of a mesoporous titanium(III) amine containing MOF with improved hydrogen sorption properties

Timothy Steenhaut, Séraphin Lacour, Gabriella Barozzino-Consiglio, Koen Robeyns, Robin Crits, Sophie Hermans, Yaroslav Filinchuk

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-8rdgv

Catalysis

Working Paper

Site-selective Amide Functionalization by Catalytic Azoline Engrafting

Wyatt Powell, Garrett Evenson, Maciej Walczak

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-r590w

Energy

Working Paper

Deleterious Effects of Halides and Solvents on the Integrity of Copper Iodide Hole Extraction Layers in Hybrid Perovskite Photovoltaics

Emily Smith, D. Venkataraman

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-4nmd7

Materials Chemistry

Working Paper

In-situ ellipsometry measurements on the phase segregation of mixed halide lead perovskites

Annik Bernhardt, Tharushi Ambagaspitiya, Martin Kordesch, Katherine Cimatu, Jixin Chen

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-mskbh

Materials Chemistry

Working Paper

A Tale of Two Transitions: Unraveling Two Distinct Polymorph Transition Mechanisms in One n-Type Single Crystal for Dynamic Electronics

Daniel W. Davies, Sang Kyu Park, Stephen B. Shiring, Hyunjoong Chung, Prapti Kafle, Dafei Yuan, Joseph W. Strzalka, Ralph Weber, Xiaozhang Zhu, Brett M. Savoie, Ying Diao

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-9xghl

Inorganic Chemistry

Working Paper

Metal-Hydrogen-Pi-Bonded Organic Frameworks

laura samperisi, xiaodong zou, zhehao huang, akif tezcan, jie zhu, seth cohen, Mark Kalaj, Jerika Chiong, Jake Bailey, Zhiyin Zhang, Chung-Jui Yu, eric sikma

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-6q4b9

Analytical Chemistry

Working Paper

Development and calibration of an integrative passive sampler for monitoring VCM in drinking water networks

Léna Alembik, Nicolas Mazzella, Théophile Hemion, Alain Husson, Yves Le Gat, Denis Gilbert

Posted

Dec 17, 2021

10.26434/chemrxiv-2021-x2hhx

Analytical Chemistry

Working Paper

Preparation of Ultrathin and Degradable Polymeric Films by Electropolymerization of 3-Amino-L-Tyrosine

Tommaso Marchesi D’Alvise, Sruthi Sunder, Roger Hasler, Julia Moser, Wolfgang Knoll, Christopher V. Synatschke, Sean Harvey, Tanja Weil

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-k4rwx

Chemical Education

Working Paper

Application of LFER to pKas and Dipole Moments of 1H and 2H Tautomers of Tetrazole: Mimicking Structure-Function Relation as a Chemical Education Perspective

Sanjeev Rachuru, Jagannadham Vandanapu

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-rttkf

Catalysis

Working Paper

Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: an Inter-play Between Cation, Anion and Pd-Pd Cooperative Effects

Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-99dpt

Earth, Space, and Environmental Chemistry

Working Paper

The molecular impact of life in an indoor environment

Alexander A. Aksenov, Rodolfo A. Salido, Alexey V. Melnik, Caitriona Brennan, Asker Brejnrod, Andrés Mauricio Caraballo-Rodríguez, Julia M. Gauglitz, Franck Lejzerowicz, Delphine K. Farmer, Marina E. Vance, Rob Knight, Pieter C. Dorrestein

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-nk5cr

Earth, Space, and Environmental Chemistry

Working Paper

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

John Simmie

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-f8rv5-v2

Polymer Science

Working Paper

Visible Light-Controlled Living Cationic Polymerization of Methoxystyrene

Lei Wang, Shaodong Zhang, Yongfeng Zhou, Yupo Xu, Quan Zuo, Haojie Dai, Lei Huang, Meng Zhang, Yongli Zheng, Chunyang Yu

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-k9356-v2

Theoretical and Computational Chemistry

Working Paper

In Silico Modeling and Scoring of PROTAC-Mediated Ternary Complex Poses

Junzhuo Liao, Xueqing Nie, Ilona Unarta, Spencer Ericksen, Weiping Tang

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-ldzzz-v3

Nanoscience

Working Paper

A simple surface modification to generate atomically-flat and hydrophobic substrates for gliding assays with protein motors

Isadonna Tengganu, Neil Karerakattil, Swarup Dey, Devika Kishnan, Rizal Hariadi

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-d62p2-v3

Theoretical and Computational Chemistry

Working Paper

Δ-Quantum machine learning for medicinal chemistry

Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-fz6v7-v2

Inorganic Chemistry

Working Paper

Facile Synthesis of the Dicyanophosphide Anion via Electrochemical Activation of White Phosphorus: An Avenue to Organophosphorus Compounds

Yanbo Mei, Zeen Yan, Liu Leo Liu

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-n5660-v2

Analytical Chemistry

Working Paper

A Versatile AIE Fluorogen with Selective Reactivity to Primary Amines for Monitoring Amination, Protein Labeling and Mitochondrial Staining

Xinyuan He, Huilin Xie, Lianrui Hu, Pengchao Liu, Changhuo Xu, Wei He, Wutong Du, Siwei Zhang, Hao Xing, Xinyue Liu, Hojeong Park, Tsz Shing Cheung, Min-Hui Li, Ryan T. K. Kwok, Jacky W. Y. Lam, Jian Lu, Ben Zhong Tang

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-rfzb7

Biological and Medicinal Chemistry

Working Paper

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors

Pieter H Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-m6k5f

Catalysis

Working Paper

Modeling and characterization of exciplexes in photoredox CO2 reduction: Insights from quantum chemistry and fluorescence spectroscopy

Kareesa Kron, Jonathan Ryan Hunt, Jahan Dawlaty, Shaama Mallikarjun Sharada

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-4jl66

Physical Chemistry

Working Paper

4-Aminothiophenol Photodimerization Without Plasmons

Ivano Alessandri

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-56wmd

Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into Passive Membrane Permeability of Drug-Like Molecules from a Weighted Ensemble of Trajectories

She Zhang, Jeff Thompson, Junchao Xia, Anthony Bogetti, Forrest York, Geoffrey Skillman, Lillian Chong, David LeBard

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-mmv2k

Analytical Chemistry

Working Paper

Deconvoluting and Quantifying the Real-time Fluxes and Ionic Currents of Various Species Using In Situ Electrochemical Quartz Crystal Microbalance Measurements

Kai Zheng, Yongqiu Xian, Zifeng LIN

Posted

Dec 20, 2021

10.26434/chemrxiv-2021-4wg86

Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-9fgtl

Catalysis

Working Paper

Machine learning prediction of the electronic property of binary transition metal alloys

Yixuan Che, Junyi Zhao, Hao Wang

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-wl3p6

Catalysis

Working Paper

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

Selin Bac, Shaama Mallikarjun Sharada

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-v2x7j

Polymer Science

Working Paper

Dynamic Covalent Dextran Hydrogels as Injectable, Self-adjuvating Peptide Vaccine Depots

Bowen Fan, Diana Torres Garcia, Marziye Salehi, Sander van Kasteren, Rienk Eelkema

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-bb0q5

Materials Science

Working Paper

Predicting the band gap of binary compounds from machine-learning regression methods

Mengbo Guo, Xuyang Xu, Han Xie

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-jhg7b

Organic Chemistry

Working Paper

Visible Light-driven Metal-free C–H Functionalization: Access to New Bioactive Tetrahydroisoquinoline-Butenolide Hybrids via Domino Amine Oxidation/Vinylogous Mannich Reaction

Lena Kersting, Leah Kuhn, Maksim Anokhin, Florian Schuster, Cécile Häberli, Shainy Sambyal, Halmuthur M. Sampath Kumar, Jennifer Keiser, Igor Alabugin, Svetlana Tsogoeva

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-01hrg

Nanoscience

Working Paper

Zeolitic Imidazolate Framework Nanoencapsulation of CpG for Stabilization and Enhancement of Immunoadjuvancy

Olivia R. Brohlin, Ryanne E. Ehrman, Fabian C. Herbert, Yalini H. Wijesundara, Arun Raja, Arezoo Shahrivarkevishahi, Shashini D. Diwakara, Ronald A. Smaldone, Jeremiah Gassensmith

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-cdpf5

Catalysis

Working Paper

A ruthenium-based catalyst on carbon electrodes for electrochemical water splitting

Lin Li, Biswanath Das, Ahibur Rahaman, Andrey Shatskiy, Fei Ye, Peihong Cheng, Chunze Yuan, Zhiqi Yang, Oscar Verho, Markus Kärkäs, Joydeep Dutta, Tsu-Chien Weng, Björn Åkermark

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-t7mfj

Theoretical and Computational Chemistry

Working Paper

Order-Disorder Transition driven Superionic Conduction in the New Plastic Polymorph of Na4P2S6

Tanja Scholz, Christian Schneider, Maxwell W. Terban, Zeyu Deng, Roland Eger, Martin Etter, Robert E. Dinnebier, Pieremanuele Canepa, Bettina V. Lotsch

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-7r31q

Analytical Chemistry

Working Paper

Monitoring the chemical changes in fingermark residue over time using synchrotron infrared spectroscopy

Rhiannon Boseley, Jitraporn Vongsvivut, Dominique Appadoo, Mark Hackett, Simon Lewis

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-qsbtd

Theoretical and Computational Chemistry

Working Paper

Computational study of the rovibrational spectrum of H2O-HF

Dominika VIGLASKA, Xiao-Gang Wang, Tucker CARRINGTON, David Tew

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-jx18v

Theoretical and Computational Chemistry

Working Paper

Standard binding free energy and membrane desorption mechanism for a phospholipase C

Emmanuel Moutoussamy, Hanif Muhammad Khan, Mary Fedarko Roberts, Anne Gershenson, Christophe Chipot, Nathalie Reuter

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-67nq5

Theoretical and Computational Chemistry

Working Paper

A mechanism of abiogenesis based on complex reaction networks organized by seed-dependent autocatalytic systems

Zhen Peng, Jeff Linderoth, David Baum

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-1nj64-v4

Polymer Science

Working Paper

Interdependent Dynamic Nitroaldol and Boronic Ester Reactions for Complex Dynamers of Different Topologies

Antanas Karalius, Yunchuan Qi, Mubarak Ayinla, Zoltan Szabo, Olof Ramstrom

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-6kzlt

Catalysis

Working Paper

Plug-and-Play Heterogeneous Catalysis Enabled by Metal–Organic Cage-Crosslinked Polymers

Christopher Brown, David Lundberg, Jessica Lamb, Denise Kleinschmidt, Yasmeen AlFaraj, M. Francesca Ottaviani, Nathan Oldenhuis, Jeremiah Johnson

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-w5kz4

Polymer Science

Working Paper

Thionolactone as Resin Additive to Prepare (bio)degradable 3D Objects via VAT Photopolymerization

Noemie Gil, Constance Thomas, Rana Mhanna, Jessica Mauriello, Romain Maury, Benjamin Leuschel, Jean-Pierre Malval, Jean-Louis Clément, Didier Gigmes, Catherine Lefay, Olivier Soppera, Yohann Guillaneuf

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-qfjw9

Theoretical and Computational Chemistry

Working Paper

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-796ql

Theoretical and Computational Chemistry

Working Paper

Predicting emerging chemical content in consumer products using machine learning

Luka Lila Thornton, David Carlson, Mark Wiesner

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-96wvd

Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-hsf8l

Energy

Working Paper

Large-Scale Preparation of Low-Cost Nonfullerene Acceptors for Stable and Efficient Organic Solar Cells

Wenrui Liu, Shengjie Xu, Wuyue Liu, Xiaozhang Zhu

Posted

Dec 21, 2021

10.26434/chemrxiv-2021-mfflc

Physical Chemistry

Working Paper

De Novo Determination of Molecular Orientation at Interfaces through Multimode Polarization-Dependent Sum-Frequency Generation Spectroscopy

Chun-Chieh Yu, Sho Imoto, Takakazu Seki, Kuo-Yang Chiang, Shumei Sun, Mischa Bonn, Yuki Nagata

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-5hmlf

Biological and Medicinal Chemistry

Working Paper

Discovery and Structure-Based Design of Macrocyclic Peptides Targeting STUB1

Simon Ng, Alexander Brueckner, Soheila Bahmanjah, Qiaolin Deng, Jennifer Johnston, Lan Ge, Ruchia Duggal, Bahanu Habulihaz, Benjamin Barlock, Sookhee Ha, Ahmad Sadruddin, Constance Yeo, Corey Strickland, Andrea Peier, Brian Henry, Edward Sherer, Anthony Partridge

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-1108b

Polymer Science

Working Paper

Unsymmetrical Growth Synthesis of Nontraditional Dendrimers

Shengtao Ding, Lijiao Niu, Xueyan Zhang

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-czx0q

Theoretical and Computational Chemistry

Working Paper

Substituent Control of σ-interference Effects in the Transmission of Saturated Molecules

Marc H. Garner, Mads Koerstz, Jan H. Jensen, Gemma C. Solomon

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-6h2b7

Organic Chemistry

Working Paper

Integrating Synthetic Accessibility with AI-based Generative Drug Design

Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gasthon-Mathé, Nicolas Do Huu, Quentin Perron

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-jkhzw-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Accelerating Net Zero from the perspective of Optimizing a Carbon Capture and Utilization System

Zhimian Hao, Magda Barecka, Alexei Lapkin

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-l17v4

Physical Chemistry

Working Paper

Low quantum efficiency of μ-oxo iron bisporphyrin photoacatalysts explained with femtosecond M-edge XANES

Kori Sye, Clare Leahy, Josh Vura-Weis

Posted

Dec 22, 2021

10.26434/chemrxiv-2021-x6q87

Chemical Engineering and Industrial Chemistry

Working Paper

Bioderived ether design for low emission and high reactivity transport fuels

Jaeyoung Cho, Yeonjoon Kim, Brian Etz, Gina Fioroni, Nimal Naser, Junqing Zhu, Zhanhong Xiang, Cameron Hays, Juan Alegre-Requena, Peter St John, Bradley Zigler, Charles McEnally, Lisa Pfefferle, Robert McCormick, Seonah Kim

Posted

Dec 22, 2021

Archive December 2021

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

User-friendly, magnetically sealed plug-and-play sensor module for online electrochemical sensing for fluidic devices

Effect of Photolysis on Zirconium Amino Phenoxides for the Hydrophosphination of Alkenes: Improving Catalysis

Structure-Activity Relationship and Bioactivity Studies of Neurotrophic trans-Banglene

Electron Density Geometry and the Quantum Theory of Atoms in Molecules

Pattern Recognition of microRNA Expression in Body Fluids using Nanopore Decoding at Sub-femtomolar Concentration

Revisiting the chevrel phase: Impact of dispersion corrections on the properties of Mo6S8 for cathode applications

Linker modulated peroxide electrosynthesis using metal-organic nanosheets

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

A Nonaqueous Redox-Matched Flow Battery with Charge Storage in Insoluble Polymer Beads

Reaction of Sulfur and Sustainable Algae Oil for Polymer Synthesis and Enrichment of Saturated Triglycerides

Targeting the energy-coupling factor (ECF) transporters: identification of new tool compounds

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

A Database of Low-Energy Atomically Precise Nanoclusters

Kinetic Probes of the Origin of Activity in MOF-Based C–H Oxidation Catalysts

Exploration of glassy state in Prussian blue analogues

Is maximising current density always the optimum strategy in electrolyser design for electrochemical CO2 conversion to chemicals?

Iron(IV) Complexes with Tetraazaadamantane-based Ligands: Synthesis, Structure, Application in Dioxygen Activation and Labeling of Biomolecules

Stochastic Adsorption of Diluted Solute Molecules at Interfaces

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

Synthesis and styrene copolymerization of novel alkyl ring-substituted t-butyl phenylcyanoacrylates

An efficient way to screen inhibitors of energy-coupling factor (ECF) transporters in bacteria uptake assay

Enzymatic digestion of luminescent albumin-stabilized gold nanoclusters under anaerobic conditions: clues to the quenching mechanism

Electrophilic Sulfur Reagent Design Enables Catalytic syn-Carbosulfenylation of Unactivated Alkenes

Single-molecule conductance of double-stranded RNA oligonucleotides

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Computation-informed optimization of Ni(PyC)₂ functionalization for noble gas separations

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Olefin Metathesis in Confinement: Towards Covalent Organic Framework Scaffolds for Increased Macrocyclization Selectivity

A Binuclear Cobalt Complex for Molecular CO2 Electrocatalysis

Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes

Ring Contraction Reactions of a Non-Benzenoid Aromatic Cation and a Neutral Homoaromatic System into Benzene Derivatives

Using pH dependence to understand mechanisms in electrochemical CO reduction

Transferrable Selectivity Profiles Enable Prediction in Synergistic Catalyst Space

Synergistic Brønsted/Lewis Acid Catalyzed Aromatic Alkylation with Unactivated Tertiary Alcohols or Di-tert-Butylperoxide to Synthesize Quaternary Carbon Centers

Tuning the magnetic properties of NiPS3 through organic-ion intercalation

Monitoring electrode/electrolyte interfaces of Li-ion batteries under working conditions: A surface-enhanced Raman spectroscopic study on LiCoO2 composite cathodes

Co/Ba/La2O3 catalyst for ammonia synthesis under mild reaction conditions

Synthesis and styrene copolymerization of novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates

A Generalized Kinetic Model for Compartmentalization of Organometallic Catalysis

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

Facile Polyolefin Plastics Hydrogenolysis Catalyzed by a Surface Electrophilic d0 Hydride

Clustering and Halogen Effects Enabled Red/Near-Infrared Room Temperature Phosphorescence from Aliphatic Cyclic Imides

Alcohol Assisted Solution-Combustion Technique for the Synthesis of Phase-Pure BaSnO3 Nanoparticles at 130 °C

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

Reactivity Studies of Thiophosgene and its Halo Versions towards Diazo Derivatives

Redox-addressable single-molecule junctions incorporating a persistent organic radical

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

Thermal Stability and Decomposition Pathways in Volatile Molybdenum(VI) Bis-Imides

Galactose Oxidase Enables Modular Assembly of Conjugates from Native Antibodies with High Drug-to-Antibody Ratios

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

The Probabilistic Deconvolution of the Distribution of Relaxation Times with Finite Gaussian Processes

Self-assembled ruthenium and osmium nanosystems display potent anticancer profile by interfering with metabolic activity

Glycosyl Exchange of Unactivated Glycosidic Bonds: Suppressing or Embracing Side Reactivity in Catalytic Glycosylations

Systemic Evolutionary Chemical Space Exploration For Drug Discovery

Variation between Antiferromagnetism and Ferrimagnetism in NiPS3 by Electron Doping

Chemical vapor deposition of sp2-boron nitride films on Al2O3 (0001), (11𝟐0), (1𝟏02) and (10𝟏0) substrates

Facile synthesis of biomass-based carbon materials nano-Ni-based catalysts and its application in selective hydrogenation of alkynes

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

Quantitative profiling and dynamics of mRNA modifications in Escherichia coli

Modulating the influenza A virus – target membrane fusion interface with synthetic DNA-lipid receptors

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

Artificial quantum photosynthetic materials

Development and Application of a Single Neural Network Potential for IRMOF-n (n=1,4,6,7,10)

UV-Spectroscopic Detection of (Pyro-)Phosphate with the PUB module

The effect of the multiple mutations in Omicron RBD on its binding to human ACE2 receptor and immune evasion: an investigation of molecular dynamics simulations

Merging Directed C−H Activations with High-Throughput Experimentation: Development of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization

More Than Carbazole Derivative Activates Room Temperature Ultralong Organic Phosphorescence of Benzoindole Derivative

Mechanism-Based Strategy for Optimizing HaloTag Protein Labeling

Optimization of an in silico protocol to characterize membrane PAINS

TEM study of boron phosphide: Discovery of rhombohedral BP

Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks

A simple fragment-based method for van der Waals corrections over density functional theory

Zika Virus Enters Soma of Neuron through NGF/TrkA-Like Endosomal Signaling Pathway

Synthesis of Vinylene-Linked Covalent Organic Frameworks by Monomer-Self-Catalyzed Activation of Knoevenagel Condensation