Archive | ChemRxiv | Cambridge Open Engage

Mathias Micheel, Kaituo Dong, Lilac Amirav, Maria Wächtler

Lateral Charge Migration in 1D Semiconductor-Metal Hybrid Photocatalytic Systems

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-rwtns

Earth, Space, and Environmental Chemistry

Do Young Maeng, V. Faye McNeill

Numerical Simulations of Synthetic Ester Hydrolysis in the Indoor Environment

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-pz7gj

Rajat Maji, Sharath Chandra Mallojjala, Steven Wheeler

Review

Electrostatic Interactions in Asymmetric Organocatalysis

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-cb6pc-v2

Yaoguang Zhai, Alessandro Caruso, Sigbjørn L. Bore, Zhishang Luo, Francesco Paesani

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Posted

Feb 01, 2023

10.26434/chemrxiv-2022-t92nd-v5

Anton Ashuiev, Florian Allouche, José P. Carvalho, Kevin J. Sanders, Matthew P. Conley, Daniel Klose, Giuseppe Lapadula, Michael Wörle, Dirk Baabe, Marc D. Walter, Andrew J. Pell, Christophe Copéret, Gunnar Jeschke, Guido Pintacuda, Richard A. Andersen

Electronic structure of Yb(III)[CH(SiMe3)2]3 from magnetic resonance spectroscopies

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-ksfb4

Tibor Höltzl, Máté Szalay

Quantum chemical and microkinetic study of H2 dissociation on Cu4 cluster in the gas phase

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-90s5n

Anne Kiirikki, Hanne Antila, Lara Bort, Pavel Buslaev, Favela Fernando, Tiago Mendes Ferreira, Patrick Fuchs, Rebeca Garcia-Fandino, Ivan Gushchin, Batuhan Kav, Patrik Kula, Milla Kurki, Alexander Kuzmin, Jesper Madsen, Markus Miettinen, Ricky Nencini, Thomas Piggot, Angel Pineiro, Suman Samantray, Fabian Suarez-Leston, Samuli Ollila

NMRlipids Databank makes data-driven analysis of biomembrane properties accessible for all

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-jrpwm

Samuel Renaud, Rachael Mansbach

Latent Spaces for Antimicrobial Peptide Design

Posted

Feb 01, 2023

10.26434/chemrxiv-2022-m3900-v2

Nawras Abidi, Stephan Steinmann

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-3t227

Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro Alejandro Sánchez-Murcia

Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-v0rj6

Matthew Salazar, Harsh Srivastav, Abhishek Srivastava, Samanvaya Srivastava

A User-friendly Graphical User Interface for Dynamic Light Scattering Data Analysis

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-v9kt4

Kanna Fujishiro, Yuta Morinaka, Yohei Ono, Tsuyoshi Tanaka, Lawrence Scott, Hideto Ito, Kenichiro Itami

Lithium-mediated mechanochemical cyclodehydrogenation

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-k4z34

Yaozu Liu, Jingwei Li, Jia Lv, Zitao Wang, Jinquan Suo, Junxia Reng, Jianchuan Liu, Dong Liu, Yujie Wang, Valentin Valtchev, Shilun Qiu, Daliang Zhang, Qianrong Fang

Topological Isomerism in Three-Dimensional Covalent Organic Frameworks

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-vgs38

Energy

Max Dreger, Kourosh Malek, Mohammed J. Eslamibidgoli, Michael H. Eikerling

Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-f3bc5

10.26434/chemrxiv-2023-fcgcx

Stabilizing an all-aqueous two-phase system using oil-in-water droplets to mimic double emulsions

J-Paul Douliez

Posted

Feb 01, 2023

Takuya Kodama, Nijito Mukai, Mamoru Tobisu

Synthesis, Structure, and Reactivity of a Gallylene Derivative Bearing a Phenalenyl-Based Ligand

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-jkhx3-v2

Khoa Huynh, Karen Feilberg, Jonas Sundberg

Selective profiling of carboxylic acid in crude oil by halogen-labeling combined with liquid chromatography and high-resolution mass spectrometry

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-fhn05

Laura Grose, Darren Willcox

Olefin Hydroboration catalyzed by an iron-borane complex

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-nm4rh

Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Teodoro Laino

Language models can identify enzymatic active sites in protein sequences

Posted

Feb 02, 2023

10.26434/chemrxiv-2021-m20gg-v3

Thitiporn Sangchai, Nicolas Ledos, Antoine Vacher, Marie Cordier, Boris Le Guennic, Muriel Hissler, Denis Jacquemin, Pierre-Antoine Bouit

Intrinsically switchable electroactive fluorophores based on lambda-5-phosphinine dimers

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-5ks97

Piotr Pander, Larissa Gomes Franca, Fernando Dias, Valery Kozhevnikov

Electroluminescence of tetradentate Pt(II) complexes: O^N^N^O versus C^N^N^O coordination

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-sjcnw

Weiyu Qian, Peter R. Schreiner, Artur Mardyukov

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-hpxg0

Energy

Daxian Cao, Wei Li, Yuxuan Zhang, Tongtai Ji, Xianhui Zhao, Ercan Cakmak, Juner Zhu, Arturas Adomkevicius, Hongli Zhu

Nondestructively Visualizing and Understanding "Soft Short" and Li Creeping in All-solid-state Lithium-Metal Batteries

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-hxxkz

MD Saiful I Chowdhury, Elizabeth Kras, Steven G. Turowski, Joseph A Spernyak, Janet Morrow

Encapsulated or amphiphilic liposomal Fe(III) coordination complexes for MRI studies of tumor uptake and clearance

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-4g7qv

Samuel Clark, Andrew Heard, Charlie McTernan, Tanya Ronson, Barbara Rossi, Petr Rozhin, Silvia Marchesan, Jonathan Nitschke

A Double-Walled Tetrahedron with AgI4 Vertices Binds Different Guests in Distinct Sites

Posted

Feb 02, 2023

10.26434/chemrxiv-2022-dkl3m-v2

Péter Angyal, Kristóf Hegedüs, Bence Balázs Mészáros, János Daru, Ádám Dudás, Anna Rita Galambos, Nariman Essmat, Mahmoud Al-Khrasani, Szilárd Varga, Tibor Soós

Syntheses and structural plasticity of kratom pseudoindoxyl metabolites

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-62vzz-v2

Taylor Colburn, Dmitry Matyushov

Trapping proteins on nanopores by dielectrophoresis

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-fn54p

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-qrf85

Amanda Kurian, Asanka Gurukandure, Igor Dovgan, Sergii Kolodych, Christopher Easley

Thermofluorimetric Analysis (TFA) using Probes with Flexible Spacers: Application to Direct Antibody Sensing and to Antibody-Oligonucleotide (AbO) Conjugate Valency Monitoring

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-lm9td

Bill Motsch, Jasjit Kaur, Sarah Wengryniuk

I(III)-Mediated Arene C-H Amination using (Hetero)Aryl Nucleophiles

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-r344r

Florence Dou, Samantha Harvey, Konstantina Mason, Micaela Homer, Daniel Gamelin, Brandi Cossairt

Effect of a redox-mediating ligand shell on photocatalysis by CdS quantum dots

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-63c75

10.26434/chemrxiv-2023-51dxc

A Simple Topology-based Model for Predicting Activation Barriers of Chemical Reactions at 0 K

Leandro Henríquez

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-f2fm3

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

Posted

Feb 02, 2023

Albert Thie, Maximillian F.S.J. Menger, Shirin Faraji

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-1qbb5

Nanoscience

Jonathan Quinson, Olivia Aalling-Frederiksen, Waynah L. Dacayan, Joachim D. Bjerregaard, Kim D. Jensen, Mads R. V. Jørgensen, Innokenty Kantor, Daniel R. Sørensen, Luise Theil Kuhn, Matthew S. Johnson, María Escudero-Escribano, Søren B. Simonsen, Kirsten M. Ø. Jensen

Surfactant-free colloidal syntheses of gold-based nanomaterials in alkaline water and mono-alcohol mixtures

Posted

Feb 02, 2023

10.26434/chemrxiv-2022-jnn9p-v2

Kai Wang, Xiao-Chun Fan, Dandan Zhang, Youichi Tsuchiya, Le Mei, Yi-Zhong Shi, Masaki Tanaka, Zesen Lin, Yi-Ting Lee, Yue Xie, Yuanyuan Pan, Xiang Zhang, Wei Liu, Gao-Le Dai, Jia-Xiong Chen, Bing Wu, Jun Zhong, Jian-Yu Yuan, Cai-Jun Zheng, Jia Yu, Alex K. Y. Jen, Xian-Kai Chen, Chun-Sing Lee, Chihaya Adachi, Xiaohong Zhang

Intermolecular pi-pi-packing-induced thermally activated delayed fluorescence: a novel pathway toward luminescence efficiency of nearly 100%

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-wxk36-v2

Aritrajit Gupta, Ashish Sarkalya, Ramesh Ganduri, Jayashree Nagesh, Satish Patil

Synthesis and characterization of J and H aggregate-forming carbazole-based diketopyrrolopyrrole materials

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-kwmdh-v2

Adele Hardie, Benjamin P Cossins, Silvia Lovera, Julien Michel

Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-qwhz1

Nanoscience

Megi Bejko, Yasmina Al Yaman, Anthony Keyes, Auriane Bagur, Patrick Rosa, Marion Gayot, François Weill, Stéphane Mornet, Olivier Sandre

Optimal sizes of iron oxide nanoflowers for magnetic hyperthermia depend on the alternating magnetic field conditions

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-0pw9d

Brian Long, Maria Beltran-Leiva, Joseph Sperling, Todd Poe, Cristian Celis-Barros, Thomas Albrecht-Schoenzart

Altering the Spectroscopy, Electronic Structure, and Bonding of Organometallic Curium(III) Upon Coordination of 4,4-bipyridine

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-xcwlm

10.26434/chemrxiv-2023-b0z75

Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors

Chunlin Xu, Dong Wang

Posted

Feb 02, 2023

Mitra Ashouri, Rohoullah Firouzi

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-8t69b

Giacomo Mazzotti, Denis Hartmann, Michael Booth

Precise, orthogonal remote-control of cell-free systems using photocaged nucleic acids

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-ssv30

Ravikumar Jagani, Jia Chen, Shirisha Yelamanchili, Mary Wolff, Syam Andra

Surfactant co-formulants in glyphosate-based herbicides: Detection and quantification in human urine

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-5l9m7

Earth, Space, and Environmental Chemistry

Review

The Potential Environmental and Climate Impacts of Stratospheric Aerosol Injection: A Review

Han Huynh, V. Faye McNeill

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-6vc5t

Xiaowu Wang, Minmin Shi, Jiwen Hui, Xinhui Kou, Jiansen Wang, Linrong Zhong, Zhibo Li

Controllable Synthesis of Heterofunctionalized Polyethers via an Intramolecular Phosphonium Bisborane Lewis Pair Catalysed Immortal Ring Opening Polymerization

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-9mbd5

Christian P. Haas, Maximilian Lübbesmeyer, Edward H. Jin, Matthew A. McDonald, Brent A. Koscher, Nicolas Guimond, Laura Di Rocco, Henning Kayser, Samuel Leweke, Sebastian Niedenführ, Rachel Nicholls, Emily Greeves, David M. Barber, Julius Hillenbrand, Giulio Volpin, Klavs F. Jensen

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-0pv2d-v2

Amaury Kasprowiak, Ishfaq Ahmad Rather, Rashid Ali, Pierre-Edouard Danjou

Revisiting -dicyanovinyl substituted calix[4]pyrrole : toward the chemodosimetric detection of hydrazine in solution

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-wbssg-v2

Sterling Baird, Jason R. Hall, Taylor D. Sparks

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-nz2w8-v3

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-mb880-v2

Gihan Panapitiya, Emily Saldanha

Outlier-Based Domain of Applicability Identification for Materials Property Prediction Models

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-pmrfw-v2

Chia-Wei Hsu, Terra Williams, Xiang Yu

Review

Recent Advancements and Trends in 3D Printing for Biomedical Applications

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-03c1m

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-ddcr1

Alex J. Callahan, Satish Gandhesiri, Tara L. Travaline, Lia Lozano Salazar, Stephanie Hanna, Yen-Chun Lee, Kunhua Li, Olena S. Tokareva, Jean-Marie Swiecicki, Andrei Loas, Gregory L. Verdine, John H. McGee, Bradley L. Pentelute

Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-x86xp

Anna Gonzalez-Rosell, Sami Malola, Rweetuparna Guha, Nery Arevalos, María Matus, Meghen Goulet, Esa Haapaniemi, Benjamin Katz, Tom Vosch, Jiro Kondo, Hannu Häkkinen, Stacy Copp

Chloride ligands on DNA-stabilized silver nanoclusters

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-m9txt

Liselle Atkin, Daniel Priebbenow

The Indenyl Effect: Accelerated C-H Amidation of Arenes via Weakly-Coordinating Group Directed Nitrene Transfer Catalysis

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-hx311

Hien Nguyen, Harry Morgan, Teera Chantarojsiri, Tyler Kerr, Jenny Yang, Anastassia Alexandrova, Nadia Leonard

Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-9krc2

Anuj Kumar Ray, Ankan Paul

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-05b2w

Jun-Hyeong Kim, Dongju Kim, Weitao Yang, Mu-Hyun Baik

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-l77m4

Mateusz Fortunka, Robert Dec, Wojciech Puławski, Marcin Guza, Wojciech Dzwolak

Self-assembly of insulin-derived chimeric peptides into two-component amyloid fibrils: the role of Coulombic interactions

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-jg187

Léa Vilcocq, Nicolas Chaussard, Antonio Hernandez Mañas, Olivier Boyron, Manel Taam, Frédérique Bertaud, Pascal Fongarland, Laurent Djakovitch

Potential of catalytic oxidation of Kraft black liquor for the production of biosourced compounds

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-6fnnv

Chemical Engineering and Industrial Chemistry

10.26434/chemrxiv-2023-gq0w8

Effect of velocity on the clogging of particles in water-saturated porous media using the CFDDEM

Dan Sun

Posted

Feb 06, 2023

Beatriz Mouriño, Kevin Maik Jablonka, Andres Ortega-Guerrero, Berend Smit

In search of Covalent Organic Frameworkphotocatalysts: A DFT-based screening approach

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-515dc

Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek

The chemical library space and its application to DNA-Encoded Libraries

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-w7x9t

Polymer Science

Daipayan Sarkar, Lintao Bu, Joseph E. Jakes, Jacob K. Zeiba, Isaiah D. Kaufman, Michael F. Crowley, Peter N. Ciesielski, Josh V. Vermaas

Diffusion in Intact Secondary Cell Wall Models of Plants at Different Equilibrium Moisture Content

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-j4jtq-v2

Samiran Sen, Morten Ledum, Sigbjørn Løland Bore, Michele Cascella

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-lb827

Sebastian Jan Machera, Joanna Niedziolka-Jonsson, Martin Jonsson-Niedziolka, Katarzyna Szot-Karpińska

Determination of the Dissociation Constant for Polyvalent Receptors using ELISA: a Case of M13 Phages Displaying Troponin T-specific Peptides

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-kmr9g

Francisco Yarur Villanueva, Minhal Hasham, Philippe B. Green, Christian J. Imperiale, Samihat Rahman, Darcy C. Burns, Mark W.B. Wilson

A Stepwise Reaction Achieves Emissive, Ultra-Small Ag2ZnSnS4 Nanocrystals

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-b6g73

Majid Rezaei, Sung Sakong, Axel Gross

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-6lff5

Zachary M. Sherman, Kihoon Kim, Jiho Kang, Benjamin J. Roman, Hannah S. N. Crory, Diana L. Conrad, Stephanie A. Valenzuela, Emily Y. Lin, Manuel N. Dominguez, Stephen L. Gibbs, Eric V. Anslyn, Delia J. Milliron, Thomas M. Truskett

Plasmonic response of complex nanoparticle assemblies

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-rkqw8-v2

George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski

A Computational and Experimental Examination of the CID of Phosphorylated Serine

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-mvkh8

Gajendra Singh, Sanjeev Kumar, Ranabir Das

Decoding the assembly of Mixed and Branched heterotypic Ubiquitin chains

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-njj75

Margherita Cavallo, Cesare Atzori, Matteo Signorile, Ferdinando Costantino, Diletta Morelli Venturi, Athanasios Koutsianos, Kirill A. Lomachenko, Lucia Calucci, Francesca Martini, Andrea Giovanelli, Marco Geppi, Valentina Crocellà, Marco Taddei

Cooperative CO2 adsorption mechanism in a perfluorinated CeIV-based metal organic framework

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-cj61d-v2

Michal Michalski, Piotr Setny

Two modes of fusogenic action for influenza virus fusion peptide

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-q1tmf

Ling Dai, Ying-Ying Chen, Li-Jun Xiao, Qi-Lin Zhou

Intermolecular Enantioselective Benzylic C(sp3)-H Amination via Cationic Copper Catalysis

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-dmdcg