Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv-2023-v0dw9

Posted

Feb 01, 2023

Mathias Micheel, Kaituo Dong, Lilac Amirav, Maria Wächtler

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

10.26434/chemrxiv-2023-rwtns

Posted

Feb 01, 2023

Rajat Maji, Sharath Chandra Mallojjala, Steven Wheeler

Electrostatic Interactions in Asymmetric Organocatalysis

10.26434/chemrxiv-2023-cb6pc-v2

Posted

Feb 01, 2023

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?

10.26434/chemrxiv-2022-t92nd-v5

Posted

Feb 01, 2023

Tibor Höltzl, Máté Szalay

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

10.26434/chemrxiv-2023-90s5n

Posted

Feb 01, 2023

Samuel Renaud, Rachael Mansbach

Latent Spaces for Antimicrobial Peptide Design

10.26434/chemrxiv-2022-m3900-v2

Posted

Feb 01, 2023

Nawras Abidi, Stephan Steinmann

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

10.26434/chemrxiv-2023-3t227

Posted

Feb 01, 2023

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

10.26434/chemrxiv-2023-v0rj6

Posted

Feb 01, 2023

Matthew Salazar, Harsh Srivastav, Abhishek Srivastava, Samanvaya Srivastava

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

10.26434/chemrxiv-2023-v9kt4

Posted

Feb 01, 2023

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

Lithium-mediated mechanochemical cyclodehydrogenation

10.26434/chemrxiv-2023-k4z34

Posted

Feb 01, 2023

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

10.26434/chemrxiv-2023-vgs38

Posted

Feb 01, 2023

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

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

10.26434/chemrxiv-2023-f3bc5

Posted

Feb 01, 2023

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

J-Paul Douliez

10.26434/chemrxiv-2023-fcgcx

Posted

Feb 01, 2023

Takuya Kodama, Nijito Mukai, Mamoru Tobisu

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

10.26434/chemrxiv-2023-jkhx3-v2

Posted

Feb 01, 2023

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

10.26434/chemrxiv-2023-fhn05

Posted

Feb 01, 2023

Laura Grose, Darren Willcox

Olefin Hydroboration catalyzed by an iron-borane complex

10.26434/chemrxiv-2023-nm4rh

Posted

Feb 01, 2023

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

10.26434/chemrxiv-2021-m20gg-v3

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-5ks97

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-sjcnw

Posted

Feb 02, 2023

Weiyu Qian, Peter R. Schreiner, Artur Mardyukov

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

10.26434/chemrxiv-2023-hpxg0

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-hxxkz

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-4g7qv

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2022-dkl3m-v2

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-62vzz-v2

Posted

Feb 02, 2023

Taylor Colburn, Dmitry Matyushov

Trapping proteins on nanopores by dielectrophoresis

10.26434/chemrxiv-2023-fn54p

Posted

Feb 02, 2023

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

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

10.26434/chemrxiv-2023-qrf85

Posted

Feb 02, 2023

Bill Motsch, Jasjit Kaur, Sarah Wengryniuk

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

10.26434/chemrxiv-2023-r344r

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-63c75

Posted

Feb 02, 2023

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

Leandro Henríquez

10.26434/chemrxiv-2023-51dxc

Posted

Feb 02, 2023

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

10.26434/chemrxiv-2023-f2fm3

Posted

Feb 02, 2023

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

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

10.26434/chemrxiv-2023-1qbb5

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2022-jnn9p-v2

Posted

Feb 02, 2023

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%

10.26434/chemrxiv-2023-wxk36-v2

Posted

Feb 02, 2023

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

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

10.26434/chemrxiv-2023-kwmdh-v2

Posted

Feb 02, 2023

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

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

10.26434/chemrxiv-2023-qwhz1

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-0pw9d

Posted

Feb 02, 2023

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

10.26434/chemrxiv-2023-xcwlm

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

10.26434/chemrxiv-2023-8t69b

Posted

Feb 02, 2023

Giacomo Mazzotti, Denis Hartmann, Michael Booth

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

10.26434/chemrxiv-2023-ssv30

Posted

Feb 02, 2023

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

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

10.26434/chemrxiv-2023-5l9m7

Posted

Feb 03, 2023

Han Huynh, V. Faye McNeill

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

10.26434/chemrxiv-2023-6vc5t

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-9mbd5

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2022-0pv2d-v2

Posted

Feb 03, 2023

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

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

10.26434/chemrxiv-2022-wbssg-v2

Posted

Feb 03, 2023

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

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

10.26434/chemrxiv-2022-nz2w8-v3

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-mb880-v2

Posted

Feb 03, 2023

Gihan Panapitiya, Emily Saldanha

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

10.26434/chemrxiv-2023-pmrfw-v2

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-ddcr1

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-x86xp

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-m9txt

Posted

Feb 03, 2023

Liselle Atkin, Daniel Priebbenow

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

10.26434/chemrxiv-2023-hx311

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-9krc2

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-05b2w

Posted

Feb 03, 2023

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

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

10.26434/chemrxiv-2023-l77m4

Posted

Feb 03, 2023

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

10.26434/chemrxiv-2023-jg187

Posted

Feb 03, 2023

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

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

10.26434/chemrxiv-2023-w7x9t

Posted

Feb 06, 2023

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

10.26434/chemrxiv-2023-j4jtq-v2

Posted

Feb 06, 2023

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

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

10.26434/chemrxiv-2023-lb827

Posted

Feb 06, 2023

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

10.26434/chemrxiv-2023-kmr9g

Posted

Feb 06, 2023

Majid Rezaei, Sung Sakong, Axel Gross

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

10.26434/chemrxiv-2023-6lff5

Posted

Feb 06, 2023

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

10.26434/chemrxiv-2022-rkqw8-v2

Posted

Feb 06, 2023

Gajendra Singh, Sanjeev Kumar, Ranabir Das

Decoding the assembly of Mixed and Branched heterotypic Ubiquitin chains

10.26434/chemrxiv-2023-njj75

Posted

Feb 06, 2023

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

10.26434/chemrxiv-2022-cj61d-v2

Posted

Feb 06, 2023

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

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

10.26434/chemrxiv-2023-dmdcg

Posted

Feb 06, 2023

Junya Adachi, Haruka Oda, Toshiaki Fukushima, Beni Lestari, Hiroshi Kimura, Hiroka Sugai, Kentaro Shiraki, Kohei Sato, Kazushi Kinbara

Dense and Acidic Organelle-Targeted Visualization in Living Cells: Application of Viscosity-Responsive Fluorescence Utilizing Restricted Access to Minimum Energy Conical Intersection

10.26434/chemrxiv-2022-p8jq4-v2

Posted

Feb 06, 2023

Anna Yuchnovsky, Yaniv Shlosberg, Noam Adir, Nadav Amdursky

Switching of photocurrent polarity in electrochemical cells with light via an excited state proton transfer mechanism

10.26434/chemrxiv-2022-d990c-v2

Posted

Feb 06, 2023

Dominic F Brightwell, Giada Truccolo, Kushal Samanta, Helena J Shepherd, Aniello Palma

Supramolecular Self-assembly of Engineered Polyproline Helices

10.26434/chemrxiv-2023-gkwln

Posted

Feb 06, 2023

Deepra Bhattacharya, Ke Wang, Guang-Peng Wu, Christopher Arges

Extended-surface thin film platinum electrocatalysts with tunable nanostructured morphologies.

10.26434/chemrxiv-2023-m0pkr

Posted

Feb 06, 2023

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

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

10.26434/chemrxiv-2023-515dc-v2

Posted

Feb 06, 2023

Tomoyuki Ikai, Kosuke Oki, Shoya Yamakawa, Eiji Yashima

Stereospecific Synthesis of Enantiopure [6]Helicene Containing a Seven-Membered Ring and [7]Helicene via Acid-Promoted Stepwise Alkyne Annulations of Doubly Axial-Chiral Precursors

10.26434/chemrxiv-2022-4sgm6-v2

Posted

Feb 06, 2023

Maryam Kosar, Mehdi Noura, Abbas Rahdar, John Trant

Hydrogen adsorption on magnesium-decorated (3, 3) and (5, 0) boron nitride nanotubes

10.26434/chemrxiv-2023-03zwx

Posted

Feb 06, 2023

Dmitry Dibchak, Mariya Snisarenko, Artem Mishuk, Oleg Shablykin, Lina Bortnichuk, Oleksii Klymenko-Ulianov, Yurii Kheylik, Iryna Sadkova, Henry Rzepa, Pavel Mykhailiuk

Unexpected Discovery of Saturated Pyridine Mimetics

10.26434/chemrxiv-2023-jbb0r

Posted

Feb 06, 2023

Darshan Chalise, Carlos Juarez-Yescas, Beniamin Zahiri, Paul Braun, David Cahill

Temperature dependence of 7Li NMR relaxation rates in Li3InCl6, Li3YCl6, Li1.48Al0.48Ge1.52(PO4)3 and LiPS5Cl

10.26434/chemrxiv-2023-43zr4-v2

Posted

Feb 06, 2023

Vishnu Arumughan, Husamettin Deniz Özeren, Mikael Hedenqvist, Marie Skepö, Tiina Nypelö, Merima Hasani, Anette Larsson

Anion specific adsorption of carboxymethyl cellulose on cellulose

10.26434/chemrxiv-2023-c02j8

Posted

Feb 06, 2023

Seiichiro Izawa, Masahiro Morimoto, Keisuke Fujimoto, Koki Banno, Yutaka Majima, Masaki Takahashi, Shigeki Naka, Masahiro Hiramoto

Blue Organic Light-Emitting Diode with a Turn-on Voltage at 1.47 V

10.26434/chemrxiv-2023-tnht6

Posted

Feb 06, 2023

Hector Prats, Michail Stamatakis

Metal clusters supported on transition metal carbides for efficient CH4 and CO2 conversion

10.26434/chemrxiv-2023-f13jf

Posted

Feb 07, 2023

Tyler S. Lott, Ariel A. Petruk, Nicolette A. Shaw, Natalie Hamada, Carmen M. Andrei, Yibo Liu, Juewen Liu, Germán Sciaini

High-Resolution Bulgeless Liquid-Cell Electron Microscopy

10.26434/chemrxiv-2023-834fn

Posted

Feb 07, 2023

Vivek Singh, Yishay Feldman, Gregory Leitus, Vlad Brumfeld, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom

Controlling the Morphologies of Isomorphous Single Crystals: From Symmetrical Double-Decker Flowers to Hexagonal Prisms

10.26434/chemrxiv-2023-37t1l

Posted

Feb 07, 2023

Anthony Ramuglia, Vishal Budhija, Hoang Khoa Ly, Matthias Schwalbe, Inez Weidinger

Proton activation in the presence of a weak acid facilitated via second coordination effects in iron porphyrins

10.26434/chemrxiv-2023-x5pp8

Posted

Feb 07, 2023

Kai Wu, Elie Benchimol, Ananya Baksi, Guido Clever

Evolution of Multicomponent [Pd2ABCD] Cages

10.26434/chemrxiv-2023-5gb4q

Posted

Feb 07, 2023

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Jianbo Li, Lichang Wang

10.26434/chemrxiv-2023-7gsv8

Posted

Feb 07, 2023

Belén Lerma-Berlanga, Natalia M. Padial, Marta Galbiati, Isaac Brotons-Alcazar, Josep Albero, Hermenegildo García, Alicia Forment-Aliaga, Carolina R. Ganivet, Carlos Martí-Gastaldo

Wrapping up Metal-Organic Framework Crystals with Carbon Nanotubes

10.26434/chemrxiv-2023-fl2wp

Posted

Feb 07, 2023

Han Chen, Sommer Osman, Devon Moose, Marion Vanneste, Jared Anderson, Michael Henry, Robbyn Anand

Quantification of capture efficiency, purity, and single-cell isolation in the recovery of circulating melanoma cells from peripheral blood by dielectrophoresis

10.26434/chemrxiv-2023-cs884

Posted

Feb 07, 2023

Morgan McKee, Maximilian Kutter, Dieter Lentz, Moritz Kuehnel, Nikolay Kornienko

Hydrophobic molecular assembly at the gas-liquid-solid interface drives highly selective CO2 electromethanation

10.26434/chemrxiv-2023-szllp

Posted

Feb 07, 2023

Ashkan Shahmanesh, Austin Hubley, Pierre Bauer, Yannick Guyot, Benjamin Abecassis, Benoit Mahler

Monodisperse size-controlled 1T'-WS2 nano-monolayers with high colloidal stability

10.26434/chemrxiv-2023-tnggx

Posted

Feb 07, 2023

Tessa Keenan, Natasha Hatton, Jack Porter, Jean-Baptiste Vendeville, David Wheatley, Mattia Ghirardello, Alice Wahart, Sanaz Ahmadipour, Julia Walton, Carmen Galan, Bruno Linclau, Gavin Miller, Martin Fascione

Chemoenzymatic synthesis of an unnatural Manb1,4GlcNAc library using a glycoside phosphorylase with "reverse thiophosphorylase" activity

10.26434/chemrxiv-2023-3dql5

Posted

Feb 07, 2023

Vivian Zhang, Joseph Accardo, Ilia Kevlishvili, Eliot Woods, Steven Chapman, Christopher Eckdahl, Heather Kulik, Julia Kalow

Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates

10.26434/chemrxiv-2023-qfrc0

Posted

Feb 07, 2023

Sean Gao, Taylor Outlaw, Jason Liang-Lin, Alina Feng, Reika Shimomura, Jennifer Roizen, Charles Cox

Analysis of Resources Applied to Rationalize Elimination Mechanisms

10.26434/chemrxiv-2022-xptbc-v2

Posted

Feb 07, 2023

Steven J. Kregel, Thomas F. Derrah, SeokJin Moon, David T. Limmer, Gilbert M. Nathanson, Timothy H. Bertram

Temperature Dependence of the Relative Rates of Chlorination and Hydrolysis of N2O5 in NaCl-Water Solutions.

10.26434/chemrxiv-2022-5xr00-v3

Posted

Feb 07, 2023

Phonlakrit Muang-Non, Adrian Markwell-Heys, Christian Doonan, Nicholas White

Charge "Mis-matched" Hydrogen Bonded Frameworks for Cation Exchange and Dye Sorption

10.26434/chemrxiv-2023-f844t

Posted

Feb 07, 2023

Madison Edwards, Dallas Freitas, Erin Hirtzel, Nicholas White, Hongying Wang, Yuxiang Sun, Xin Yan

Interfacial Electromigration for Accelerated Reactions and Small-Volume Analysis

10.26434/chemrxiv-2023-vm5bc

Posted

Feb 07, 2023

Kun Zhang, Yang Yu, Minyan Li, Yifan Pang, Zhi Xu, Tao You, Kai Wang, Hui Liu

RFNET: Integrating Rich Features into Neural Networks for Band Gap Prediction of Perovskite Crystals

10.26434/chemrxiv-2023-3nm93

Posted

Feb 07, 2023

Son Hoai Doan, Thanh Vinh Nguyen

A Universal Organocatalyst for Selective Mono-, Di- and Tri-Boration of Terminal Alkynes

10.26434/chemrxiv-2023-9sdkm

Posted

Feb 07, 2023

Lirong Wang, Ji Qi, Ke Zhang, zeyan Zhuang, Keke Ding, Xu Chen, Hong Shan, Dan Ding, Anjun Qin, Ben Zhong Tang

Multifunctional nanomicelles constructed by aggregation and de-aggregation strategy for magnetic resonance/NIR II fluorescence imaging guided Type I photodynamic therapy

10.26434/chemrxiv-2023-kbtf5

Posted

Feb 08, 2023

Guiquan Zhang, Xuemei Chen, Xu Chen, Kaihong Du, Keke Ding, Dong He, Dan Ding, Rong Hu, Anjun Qin, Ben Zhong Tang

Enhanced immunotherapy based on the synergistic click reaction-mediated chemotherapy and photothermal therapy for efficient tumor inhibition

10.26434/chemrxiv-2023-nl43g

Posted

Feb 08, 2023

Practical post-Kohn-Sham methods for time-reversal symmetry breaking references

Christof Holzer

10.26434/chemrxiv-2023-g9gbd

Posted

Feb 08, 2023

Sindhujaa Vajravel, Leandro Cid Gomes, Anup Rana, Henrik Ottosson

Towards combined photobiological-photochemical formation of kerosene-type biofuels: Which small 1,3-diene photodimerizes most efficiently?

10.26434/chemrxiv-2023-0qfrz

Posted

Feb 08, 2023

Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe

Non-collinear magnetism in the post-perovskite thiocyanate frameworks CsM(NCS)3

10.26434/chemrxiv-2022-hg70c-v2

Posted

Feb 08, 2023

Federico Gomez, Ezequiel Vidal, Graciela Zanini, Claudia Domini, Maria Silva, Carlos Garcia

Lab-on-a-Bead: Polymeric Natural Deep Eutectic Solvents as a Versatile Platform for (Bio)sensor Design

10.26434/chemrxiv-2023-cv3hv

Posted

Feb 08, 2023

Chris Jurich, Zhongyue Yang

High-Throughput Computational Investigation of Protein Electrostatics and Cavity for SAM-Dependent Methyltransferases

10.26434/chemrxiv-2023-1hf5q

Posted

Feb 08, 2023

Vito Palmisano, Claudio Agnorelli, David Erritzoe, Andrea Fagiolini, Shirin Faraji, Juan Jose Nogueira

Characterization of the Binding Poses of Classical and Photoswitchable Psychedelics Interacting with 5-HT2AR

10.26434/chemrxiv-2023-0jwg5

Posted

Feb 08, 2023

Dative bonding as a mechanism for enhanced catalysis on the surface of MoS2

Maciej Jan Szary

10.26434/chemrxiv-2023-00ff9

Posted

Feb 08, 2023

Using Density Functional Theory to analyse hydrogen adsorption onto a lithium decorated BeN2 nanolayer

Ryan Brady

10.26434/chemrxiv-2023-79285

Posted

Feb 08, 2023

Miguel Villareal-Parra, Gabriel E. Di Gresia, Guillermo R. Labadie, Margarita M. VALLEJOS

Understanding the Fate of the Banert Cascade of Propargylic Azides. Sigmatropic versus Prototropic Pathway

10.26434/chemrxiv-2023-4mlfq

Posted

Feb 08, 2023

Tobias Sherbow, Lev Zakharov, Michael Pluth

Molybdenum and Tungsten Carbonyl Compounds Generate Carbonyl Sulfide (COS), but not Carbonyl Selenide (COSe), when Treated with Elemental Sulfur and Selenium

10.26434/chemrxiv-2023-hp0mt

Posted

Feb 08, 2023

Tomoyuki Ikai, Sayaka Miyoshi, Kosuke Oki, Ranajit Saha, Yuh Hijikata, Eiji Yashima

Defect-Free Synthesis of a Fully π-Conjugated Helical Ladder Polymer and Resolution into a Pair of Enantiomeric Helical Ladders

10.26434/chemrxiv-2023-hqk71

Posted

Feb 08, 2023

Min Sang Kwon, Changhoon Yu, Jong-Kwon Ha, Junyoung Ahn, Jungwook Lee, Jinho Choi, Taihyun Chang, Seung Kyu Min

Defect-free acrylic polymers with a near-Poisson distribution prepared via catalyst-free visible-light-driven radical polymerization

10.26434/chemrxiv-2023-dl842

Posted

Feb 08, 2023

Lorraine Bhebhe, Luke Jones, Elana Super, Samuel Jones

Poly(styrene sulfonate) coated gold nanoparticles display virucidal antiviral activity

10.26434/chemrxiv-2023-9n8zn

Posted

Feb 08, 2023

Roope Halonen, Ivo Neefjes, Bernhard Reischl

Further cautionary tales on thermostatting in Molecular Dynamics: energy equipartitioning and non-equilibrium processes in gas-phase simulations

10.26434/chemrxiv-2023-zgdm3

Posted

Feb 08, 2023

Jordi Duran, Javier Mateos, Albert Moyano, Xavier Companyó

Catalytic Asymmetric Defluorinative Allylation of Silyl Enol Ethers

10.26434/chemrxiv-2023-wxmzv

Posted

Feb 08, 2023

Steven Linfield, Sylwester Gawinkowski, Wojciech Nogala

Towards the detection limit of electrochemistry: Studying anodic processes with a fluorogenic reporting reaction

10.26434/chemrxiv-2023-trx9k

Posted

Feb 08, 2023

Tucker Carrington, Nuoyan Yang, Spencer Hill, Sergei Manzhos

A local Gaussian Processes method for fitting potential surfaces that obviates the need to invert large matrices

10.26434/chemrxiv-2023-hswx6

Posted

Feb 09, 2023

Jasper van de Sande, Bauke Albada

Chemical Synthesis of Glycopeptides containing L-Arabinosylated Hydroxyproline and Sulfated Tyrosine

10.26434/chemrxiv-2023-v2t2f

Posted

Feb 09, 2023

Shyam Sathyamoorthi, Harshit Joshi, Annu Thomas, Joel Mague

Dancing Silanols: Stereospecific Rearrangements of Silanol Epoxides into Silanoxy-Tetrahydrofurans and Silanoxy-Tetrahydropyrans

10.26434/chemrxiv-2023-pj2fq-v3

Posted

Feb 09, 2023

Madeline Hennessy, Anna Gutridge, Alexander French, Elizabeth Rhoda, Yazan Meqbil, Meghna Gill, Yavnika Kashyap, Kevin Appourchaux, Barnali Pauli, Z. Jim Wang, Richard van Rijn, Andrew Riley

Modified Akuamma Alkaloids with Increased Potency at the Mu-opioid Receptor

10.26434/chemrxiv-2022-f0fgw-v2

Posted

Feb 09, 2023

Mark Friedel, Benjamin Werbovetz, Amy Drexelius, Kevin Plaxco, Jason Heikenfeld

Continuous Molecular Monitoring of Human Dermal Interstitial Fluid with Microneedle-Enabled Electrochemical Aptamer Sensors.

10.26434/chemrxiv-2023-kplr0

Posted

Feb 09, 2023

Alaoui Chakib, Karmaoui Mohamed, Ahmed Bekka, Miroslava Filip Edelmannová, Juan Jesus, javier navas, Touati Wassila, Imene Kadi allah, Bruno Figueiredoe, Joao Antonio Labrincha, Kamila Koci, David Maria Tobaldi

TiO2/WO3/graphene for photocatalytic H2 generation and benzene removal: widely employed still an ambiguous system

10.26434/chemrxiv-2022-khqgj-v2

Posted

Feb 09, 2023

Ismael A. Elayan, Alex Brown

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

10.26434/chemrxiv-2023-p478k-v2

Posted

Feb 09, 2023

Richard Knochenmuss, Rajeev K. Sinha, Surajit Maity, Samuel Leutwyler

Intermolecular Dissociation Energies of 1-Naphthol Complexes with Ethene and Chloroethenes

10.26434/chemrxiv-2023-djdhz

Posted

Feb 09, 2023

Adam Wawro, Takahiro Muraoka, Wijak Yospanya, Mayu Kawame, Yudai Nakagawa, Mihoko Ui, Pawel Antonik, Peter Crowley, Kouhei Tsumoto, Kazushi Kinbara

Amphiphilic structured PEG derivatives suppressing protein thermal aggregation at extremely low molecular ratio

10.26434/chemrxiv-2023-439sw

Posted

Feb 09, 2023

Lei Wang, Arup Sarkar, Garrett Grocke, Daniel Laorenza, Baorui Cheng, Andrew Ritchhart, Alexander Filatov, Shrayesh Patel, Laura Gagliardi, John Anderson

Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States

10.26434/chemrxiv-2023-m9259

Posted

Feb 09, 2023

Marcel Gausmann, Nadine Kreidt, Mathias Christmann

Gram-Scale Electrosynthesis of Protected Dehydroamino Acids

10.26434/chemrxiv-2023-806l4

Posted

Feb 09, 2023

Organometallic Chemistry

Joseph Zurakowski, Kasey Brown, Marcus Drover

Secondary Coordination Sphere Alkylation Promotes Cyclometalation

10.26434/chemrxiv-2023-vbb29

Posted

Feb 09, 2023

Sheryl L. Sanchez, Jonghee Yang, Mahshid Ahmadi

Understanding the Ligand-Assisted Reprecipitation of CsPbBr3 Perovskite Nanocrystals via High Throughput Robotic Synthesis Approach

10.26434/chemrxiv-2023-bgcg0

Posted

Feb 09, 2023

Loren Deblock, Benedicte Descamps, Eline Goossens, Glenn Vergauwen, Jens Debacker, Philippe Tummers, Isabel Van Driessche, Klaartje De Buysser, Jonathan De Roo, Christian Vanhove

Dual-modality hafnium oxide nanocrystals for computed tomography and fluorescence imaging of sentinel lymph nodes

10.26434/chemrxiv-2023-f3dwd

Posted

Feb 09, 2023

Rachel Wallick, Sagnik Chakrabarti, John Burke, Richard Gnewkow, Ju Byeong Chae, Thomas Rossi, Ioanna Mantouvalou, Birgit Kanngieer, Mattis Fondell, Sebastian Eckert, Conner Dykstra, Laura Smith, Josh Vura-Weis, Liviu Mirica, Renske Van der Veen

Ground- and Excited-State Structure and Spin State of a Nickel-Bipyridine Photocatalyst Revealed by X-ray Absorption Spectroscopy

10.26434/chemrxiv-2023-3ckq3

Posted

Feb 09, 2023

Phillip Galonska, Jennifer M. Mohr, C. Alexander Schrage, Lena Schnitzler, Sebastian Kruss

Guanine quantum defects in carbon nanotubes for biosensing

10.26434/chemrxiv-2023-7cl1d

Posted

Feb 09, 2023

Alessio Cataldo, Matúš Chvojka, Gyeongjin Park, Vladimír Šindelár, François P. Gabbaï, Stephen J. Butler, Hennie Valkenier

Transmembrane Transport of Fluoride Studied by Time-Resolved Emission Spectroscopy

10.26434/chemrxiv-2023-b1780

Posted

Feb 10, 2023

Alexander R. Epstein, Evan Walter Clark Spotte-Smith, Maxwell C. Venetos, Oxana Andriuc, Kristin A. Persson

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics

10.26434/chemrxiv-2023-c8h70

Posted

Feb 10, 2023

Sheldon Sookai, Orde Munro

Complexities of the interaction of Ni(II), Pd(II) and Pt(II) pyrrole-imine chelates with human serum albumin

10.26434/chemrxiv-2022-8v4x2-v3

Posted

Feb 10, 2023

Colette Schissel, Qining Chen, Erin Tullos, Arvind Ravikumar, David Allen

Comparing the emission reduction effectiveness of continuous monitoring to periodic Optical Gas Imaging surveys for methane emissions at oil and gas production sites

10.26434/chemrxiv-2023-gcmkh

Posted

Feb 10, 2023

Sachithra Wanasinghe, Wade Burson, Adelina Gjoni, Caris Majeski, Bradly Zaslona, Aleksandr Avramenko, Aaron Rury

Rational Design of Molecular Cavity Polariton Relaxation

10.26434/chemrxiv-2023-cf0t3

Posted

Feb 10, 2023

Gredy Kiala Kinkutu, Catherine Louis, Myriam Roy, Juliette Blanchard, Julie Oble

C3-Alkylation of Furfural Derivatives by Continuous Flow Homogeneous Catalysis

10.26434/chemrxiv-2023-0s98h

Posted

Feb 10, 2023

Qiuyun Lu, Lingling Yang, Pamela Chelme-Ayala, Yanan Li, Xuehua Zhang, Mohamed Gamal El-Din

Enhanced photocatalytic degradation of organic contaminants in water by highly tunable surface microlenses

10.26434/chemrxiv-2023-tdv80

Posted

Feb 10, 2023

Jeffrey Thomas Martin, Timothy Michael Carter Leshuk, Brad Wilson, Aaron Cheung, Zachary William Young, Frank Gu

A solar photocatalytic floating reactive barrier for aqueous gas emissions interception and treatment

10.26434/chemrxiv-2023-zfssl

Posted

Feb 10, 2023

Oscar Swirepik, Jordan Smith, Nicholas White

Balancing on a Knife's Edge: Studies on the Synthesis of Pillar[6]arene Derivatives

10.26434/chemrxiv-2023-hpp81

Posted

Feb 10, 2023

Leroy Cronin, Daniel Salley, J. Sebastin Manzano, Philip Kitson

Robotic Modules for the Programmable Chemputation of Molecules and Materials

10.26434/chemrxiv-2023-1wb6b

Posted

Feb 10, 2023

Ruiheng Wu, Bryan Paulsen, Qing Ma, Jonathan Rivnay

Quantitative composition and mesoscale ion distribution in p-type organic mixed ionic-electronic conductors

10.26434/chemrxiv-2023-1ddk8

Posted

Feb 10, 2023

Asal Ghaffari Zaki, Seyed Mohammad Miri, Tuba Akgül Çağlar, Esra Nur Yiğit, Mehmet Şerif Aydın, Gürkan Öztürk, Emrah Eroglu

Development of a chemogenetic approach to manipulate intracellular pH

10.26434/chemrxiv-2023-3vrqj

Posted

Feb 10, 2023

Organometallic Chemistry

Koh Sugamata, Teppei Asakawa, Daisuke Hashizume, Mao Minoura

A linear C=Ge=C heteroallene with a di-coordinated germanium atom

10.26434/chemrxiv-2023-fvh63

Posted

Feb 10, 2023

Ajeet Chandra, Navin R. Yadav, Soumen Payra, Keshaba N. Parida

Oxidation of Thiols with IBX or DMP: One-pot Access to Thiosulfonates or 2-Iodobenzoates and Applications in Functional Group Transformations

10.26434/chemrxiv-2023-q24pc

Posted

Feb 10, 2023

Takaku Yoshihara, Hiroki Shudo, Akiko Yagi, Kenichiro Itami

Adamantane-annulation to arenes: A simple strategy for property modulation of aromatic pi-systems

10.26434/chemrxiv-2023-1jsp4

Posted

Feb 10, 2023

Gehad Ibrahim, Lemar Al Ghabra

The production of Biodiesel from Algae using flocculation and Nanoparticles

10.26434/chemrxiv-2023-g84n4-v2

Posted

Feb 10, 2023

Kemi Osho, Kimberly Wasik, Laina Geary, Nicholas Borotto

Improved Performance of Positive-ion mode Free Radical-Initiated Peptide Sequencing with para-TEMPO-Bz

10.26434/chemrxiv-2022-32t1q-v4

Posted

Feb 10, 2023

Seamus R. Morrone, Michael R. Hoopmann, David D. Shteynberg, Ulrike Kusebauch, Robert L. Moritz

Optimization of Instrument Parameters for Efficient Phosphopeptide Identification and Localization by Data-dependent Analysis Using Orbitrap Tribrid Mass Spectrometers

10.26434/chemrxiv-2023-qklh1-v2

Posted

Feb 10, 2023

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Liquid Water : When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

10.26434/chemrxiv-2023-l7rt1

Posted

Feb 13, 2023

Nathaniel Park, Matteo Manica, Jannis Born, James Hedrick, Tim Erdmann, Dmitry Zubarev, Nil Mill, Pedro Arrechea

An extensible platform for enabling artificial intelligence guided design of catalysts and materials

10.26434/chemrxiv-2022-811rl-v2

Posted

Feb 13, 2023

Ashok S. Menon, Beth J. Johnston, Samuel G. Booth, Li Zhang, Katja Kress, Beth Murdock, Galo Paez Fajardo, Nirmalesh N. Anthonisamy, Nuria Tapia-Ruiz, Stefano Agrestini, Mirian Garcia-Fernandez, Ke-Jin Zhou, Pardeep Kumar Thakur, Tien-Lin Lee, Alisyn J. Nedoma, Serena Cussen, Louis Piper

Oxygen-redox activity in non-Li-excess W-doped LiNiO2 cathode

10.26434/chemrxiv-2022-w994j-v3

Posted

Feb 13, 2023

Thomas Fransson, Mickael Delcey, Iulia Brumboiu, Manuel Hodecker, Xin Li, Zilvinas Rinkevicius, Andreas Dreuw, Young Min Rhee, Patrick Norman

eChem: A notebook exploration of quantum chemistry

10.26434/chemrxiv-2022-98wmf-v3

Posted

Feb 13, 2023

Rohan Pokratath, Laurent Lermusiaux, Stefano Checchia, Jikson Pulparayil Mathew, Susan Rudd Cooper, Jette Katja Mathiesen, Guillaume Landaburu, Soham Banarjee, Songsheng Tao, Nico Reichholf, Simon J. L. Billinge, Benjamin Abecassis, Kirsten M. Ø. Jensen, Jonathan De Roo

An amorphous phase precedes crystallization; unraveling the colloidal synthesis of zirconium oxide nanocrystals

10.26434/chemrxiv-2023-9bnjv-v2

Posted

Feb 13, 2023

Ja-Hun Kwak, Nicholas Jaegers, Janos Szanyi, Georgi Vayssilov, Hristiyan Aleksandrov, Konstantin Khivantsev

Formation of HCO+ by protonation of carbon monoxide in zeolites

10.26434/chemrxiv-2021-lpb2g-v2

Posted

Feb 13, 2023

Maëva Pichon, Dawid Drelinkiewicz, David Lozano, Ruxandra Moraru, Laura Hayward, Megan Jones, Michael Mccoy, Samuel Allstrum-Graves, Dimitrios-Ilias Balourdas, Andreas Joerger, Richard Whitby, Stephen Goldup, Neil Wells, Graham Langley, Julie Herniman, Matthias Baud

2-Sulfonylpyrimidines: Reactivity Adjustable Agents for Cysteine Arylation

10.26434/chemrxiv-2023-cx8vk

Posted

Feb 13, 2023

Patrick De Alencar, Vitor Auzier, Rodolfo Homci, Kleber Bittencourt

PRODUCTION OF MICROBIAL CELLULOSE FROM AMAZON AA WASTE FOR THE REMOVAL OF Cu (II) IN INDUSTRIAL EFFLUENTS

10.26434/chemrxiv-2023-4hs0n

Posted

Feb 13, 2023

Jackson Wagner, Zishan Wu, Wei Xiong

Multimodal Nonlinear Vibrational Hyperspectral Imaging

10.26434/chemrxiv-2023-6d253

Posted

Feb 13, 2023

Jannik Schumacher, Dominik Meyer, Jens Friedland, Robert Güttel

Methanation of CO/CO2 mixtures: Evaluation of pellet size effect on methane formation rate and reactant selectivity

10.26434/chemrxiv-2023-0fqvw

Posted

Feb 13, 2023

Armel F. Tadjoung Waffo, Christian Lorent, Sagie Katz, Janna Schoknecht, Oliver Lenz, Ingo Zebger, Giorgio Caserta

Structural Determinants of the Catalytic Nia-L Intermediate of [NiFe]-Hydrogenase

10.26434/chemrxiv-2023-zbqlc

Posted

Feb 13, 2023

Kyra M. Spaan, Bo Yuan, Merle M. Plassmann, Jonathan P. Benskin, Cynthia A. de Wit

Characterizing the Organohalogen Iceberg: Extractable, multi-halogen mass balance determination in municipal wastewater treatment plant sludge

10.26434/chemrxiv-2023-pb9pp

Posted

Feb 13, 2023

Joe I. Higham, Tsz-Kan Ma, James A. Bull

Copper Catalyzed C–H Sulfonylation of Benzylamines with a Catalytic Transient Directing Group

10.26434/chemrxiv-2023-mj0wm

Posted

Feb 13, 2023

Oksana Smirnova, Seungtaik Hwang, Roman Sajzew, Aaron Reupert, Vahid Nozari, Samira Savani, Christian Chmelik, Lothar Wondraczek, Jörg Kärger, Alexander Knebel

Precise control over gas transporting channels in zeolitic imidazolate framework glasses

10.26434/chemrxiv-2023-b8nnx

Posted

Feb 13, 2023

Yujing Wen, Zhixiong Li, Yan Xiang, Daniel Reker

Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning

10.26434/chemrxiv-2023-h8905

Posted

Feb 13, 2023

Alexandra Berl, Jonathan Sklar, Young Ju Yun, Julia Kalow

Side-chain engineering in hydrophilic n-type π-conjugated polymers for enhanced reactivity

10.26434/chemrxiv-2023-xss45

Posted

Feb 13, 2023

Ziwei Han, Bolaji Oyeyemi, Jenny Zenobio, Omobayo Salawu, Adeyemi Adeleye

Perfluorooctanoic acid dominates the molecular-level effects of a trace mixture of perfluorooctanoic acid and perfluorooctane sulfonic acid in earthworm

10.26434/chemrxiv-2023-2kz86

Posted

Feb 13, 2023

Abigail Dommer, Nicholas Wauer, Kyle Angle, Aakash Davasam, Patiemma Rubio, Man Luo, Clare Morris, Kimberly Prather, Vicki Grassian, Rommie Amaro

Revealing the Impacts of Chemical Complexity on Submicron Sea Spray Aerosol Morphology

10.26434/chemrxiv-2023-ghv4t

Posted

Feb 13, 2023

Marcin Majewski, Wojciech Stawski, Jeff Van Raden, Michael Clarke, Jack Hart, James O'Shea, Alex Saywell, Harry Anderson

Covalent Template-Directed Synthesis of a Spoked 18-Porphyrin Nanoring

10.26434/chemrxiv-2023-n1kzs

Posted

Feb 13, 2023

Adway Zacharias, Saiful Chowdhury

Developing an efficient Tyrosine Reactive Crosslinker (TRCL) for protein crosslinking

10.26434/chemrxiv-2023-sx3sw

Posted

Feb 13, 2023

N. Ian Rinehart, Rakesh K. Saunthwal, Joël Wellauer, Andrew F. Zahrt, Lukas Schlemper, Alexander S. Shved, Raphael Bigler, Serena Fantasia, Scott E. Denmark

Development and Validation of a Chemoinformatic Workflow for Predicting Reaction Yield for Pd-Catalyzed C-N Couplings with Substrate Generalizability

10.26434/chemrxiv-2022-hspwv-v2

Posted

Feb 13, 2023

Katherine Graham, Charles Lawlor, Nicholas Borotto

Characterizing the Top-down Sequencing of Protein Ions Prior to Mobility Separation in a timsTOF

10.26434/chemrxiv-2022-w8s4n-v3

Posted

Feb 13, 2023

Lisa Chen, Tamara Rudolf, Rémi Blinder, Nithin Suryadevara, Ashley Dalmeida, Philipp Welscher, Markus Lamla, Mona Arnold, Ulrich Herr, Fedor Jelezko, Mario Ruben, Alexander Kuehne

Red-Fluorescing Paramagnetic Conjugated Polymer Nanoparticles – Triphenyl Methyl Radicals as Monomers in C-C Cross-Coupling Dispersion Polymerization

10.26434/chemrxiv-2022-7m2br-v2

Posted

Feb 13, 2023

Kevin Tenny, Yet-Ming Chiang, Fikile Brushett

Electrochemical Residence Time Distribution as a Diagnostic Tool for Redox Flow Batteries

10.26434/chemrxiv-2023-cqlkh

Posted

Feb 13, 2023

Computational Strategies for Entropy Modeling in Chemical Processes

Wook Shin, Zhongyue Yang

10.26434/chemrxiv-2023-q7b9h

Posted

Feb 13, 2023

Pradip Kumar Tarafdar, Avijit Sardar, Sucharita Bhowmick, Mithila Kamble, Bibhas Hazra, Nikesh Dewangan, Amirul Islam Mallick

De novo design of lipopeptide-based fusion inhibitor as potential broad-spectrum antiviral agent

10.26434/chemrxiv-2023-3ld59

Posted

Feb 13, 2023

Fabian Knaup, Christian Meyners, Wisley Sugiarto, Saskia Wedel, Margherita Springer, Carlo Walz, Thomas Geiger, Mathias Schmidt, Marco Sisignano, Felix Hausch

Structure-based discovery of a new selectivity-enabling motif for the FK506-binding protein 51

10.26434/chemrxiv-2023-pzzcv

Posted

Feb 13, 2023

Kübra Kaygisiz, Lena Rauch-Wirth, Arghya Dutta, Xiaoqing Yu, Yuki Nagata, Tristan Bereau, Jan Münch, Christopher V. Synatschke, Tanja Weil

Data-Mining Unveils Structure-Property-Activity Correlation of Viral Infectivity Enhancing Self-Assembling Peptides

10.26434/chemrxiv-2023-hfqxb

Posted

Feb 13, 2023

Gaurav Vishwakarma, Johannes Hachmann

Liquid Organic Hydrogen Carriers: High-throughput Screening of Homogeneous Catalysts

10.26434/chemrxiv-2023-s8pkf

Posted

Feb 13, 2023

James Swift, Matthew Arran Turner, James Christopher Reynolds

A Rapid Dynamic Headspace Method for Authentication of Whiskies using Artificial Neural Networks

10.26434/chemrxiv-2023-kftwc

Posted

Feb 14, 2023

Benjamin Boswell, Carl Mansson, Gabrielle Cabrera, Calvin Hansen, Allen Oliver, Noah Burns

A Metal-Free Cyclobutadiene Reagent for Intermolecular [4+2] Cycloadditions

10.26434/chemrxiv-2023-skt1z

Posted

Feb 14, 2023

Tahereh Damghani, Florian Wittlinger, Tyler S. Beyett, Michael J. Eck, Stefan A. Laufer, David E. Heppner

Structural elements that enable specificity for mutant EGFR kinase domains with next-generation small-molecule inhibitors.

10.26434/chemrxiv-2023-v522v

Posted

Feb 14, 2023

Guihua Luo, Xilin Yang, Tingting Qi, Qilin Xu, Weike Su, An Su

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

10.26434/chemrxiv-2023-ccs66

Posted

Feb 14, 2023

Junpeng Zhuang, Noel Amaro, Thomas Testoff, Xueqin Zhou, Tianyang Wang, Lichang Wang

Tuning the HOMO Energy of the Triarylamine Molecules with Orthogonal HOMO and LUMO Using Functional Groups

10.26434/chemrxiv-2023-gbrjb

Posted

Feb 14, 2023

Sagar Ganguli, Ziwen Zhao, Onur Parlak, Yocefu Hattori, Jacinto Sa, Alina Sekretareva

Nano-impact single-entity electrochemistry enables plasmon-enhanced electrocatalysis

10.26434/chemrxiv-2023-wbztb

Posted

Feb 14, 2023

Alejandro Rodríguez-Martínez, Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Irene Luque, Horacio Pérez-Sánchez

ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

10.26434/chemrxiv-2023-3m9mk

Posted

Feb 14, 2023

Koto Sekiguchi, Tsutomu Kimura

Use of 1-Chlorovinyl p-Tolyl Sulfoxides as Alkynylmagnesium Chloride Sources

10.26434/chemrxiv-2023-xbgkd

Posted

Feb 14, 2023

Bastian Jakob, Andreas M. Diehl, Kathrin Horst, Harald Kelm, Georg Manolikakes

Palladium-Catalyzed Asymmetric Three-Component Reaction between Glyoxylic Acid, Sulfonamides and Arylboronic Acids for the Synthesis of alpha-Arylglycine Derivatives

10.26434/chemrxiv-2023-wx1df

Posted

Feb 14, 2023

Vanesa Muñoz-Perales, Santiago E. Ibáñez, Enrique García-Quismondo, Sabrina Berling, Marcos Vera

Exploring Temperature Effects in All-Vanadium Redox Flow Batteries through a Validated Unit-Cell Model

10.26434/chemrxiv-2023-13q43

Posted

Feb 14, 2023

Sofia Kiriakidi, Carlos Silva López, Olalla Nieto Faza

Three cycles in the dioxomolybdenum-catalyzed reduction of nitrobenzenes to anilines with pinacol. A computational study towards the valorization of biomass subproducts.

10.26434/chemrxiv-2023-cgtdn

Posted

Feb 14, 2023

Ryusei Oketani, Koki Shiohara, Ichiro Hisaki

Overcoming a Solid Solution System on Chiral Resolution: Combining Thermodynamics of Crystallization and Kinetics of Enantioselective Dissolution

10.26434/chemrxiv-2023-6sf4l

Posted

Feb 14, 2023

Ribooga Chang, Michelle Åhlén, Ocean Cheung

Structural tuning of fluorinated hybrid ultramicroporous materials (HUMs) for low-concentration CO2 capture

10.26434/chemrxiv-2023-69g0g

Posted

Feb 14, 2023

Photochemical synthesis of acyl fluorides using copper-catalyzed fluorocarbonylation of alkyl iodides

Pinku Tung, Neal Mankad

10.26434/chemrxiv-2023-fjtf1

Posted

Feb 14, 2023

Michelle Åhlén, Yi Zhou, Daniel Hedbom, Hae Sung Cho, Maria Strømme, Osamu Terasaki, Ocean Cheung

Selective capture and separation of potent greenhouse gases with gallium- and vanadium-based metal-organic frameworks

10.26434/chemrxiv-2023-fghrc

Posted

Feb 14, 2023

Jun-Cheng Yang, Zhiyuan Fu, Huili Ma, Tao Wang, Qiuying Li, Kai Wang, Lin Wu, Pu Chen, Hai-Tao Feng, Ben Zhong Tang

Pressure/thermo-induced hypsochromic-shifted and enhanced luminescence based on carbazole emitter

10.26434/chemrxiv-2023-m1pwh

Posted

Feb 14, 2023

jean baptiste fleury, Vladimir A Baulin

Ageing Affects the Mechanical Interaction between Microplastics and Lipid Bilayers

10.26434/chemrxiv-2023-g90pm

Posted

Feb 14, 2023

Michael (Mike) Allen, Matthew Pearce

Continuous Hydrothermal Liquefaction of Sargassum seaweed

10.26434/chemrxiv-2023-0dq9g

Posted

Feb 14, 2023

Haruka Machida, Kazuya Kanemoto, Haruhiko Fuwa

N-Terminal-selective Cu-catalyzed [3+2] cycloaddition for irreversible assembly of two modules with a peptide

10.26434/chemrxiv-2023-sxw2w

Posted

Feb 14, 2023

Ryan McNamee, Nils Frank, Kirsten Christensen, Fernanda Duarte, Edward Anderson

Taming non-classical carbocations to control small ring reactivity

10.26434/chemrxiv-2023-zgdq8

Posted

Feb 14, 2023

Patrick De Alencar, Davi Brasil, Vitor Auzier, Rodolfo Homci, Kleber Bittencourt

Evaluation of the Kinetics of Adsorption of Methylene Blue Dye on Low Cost Ceramic Membranes Characterized with Waste from the Bayer Process

10.26434/chemrxiv-2023-pd694

Posted

Feb 14, 2023

Yasmim Lima, Renan Baia, Vitor Auzier, Patrick De Alencar, Kleber Oliveira

Synthesis and characterization of low-cost ceramic membranes using red mud from the eastern Amazon as waste from the Bayer process

10.26434/chemrxiv-2023-6v632

Posted

Feb 14, 2023

Laura Köttner, Friederike Wolff, Peter Mayer, Esther Zanin, Henry Dube

Rhodanine-Based Chromophores: Fast Access to Capable Photoswitches and Application in Light-Induced Apoptosis

10.26434/chemrxiv-2023-xq148

Posted

Feb 14, 2023

Manuel van Gemmeren, Mirxan Farizyan, Rita de Jesus, Jyotirmoy Dey

Sterically Controlled Isodesmic Late-Stage C-H Iodination of Arenes

10.26434/chemrxiv-2023-6s3s1

Posted

Feb 14, 2023

Han Si, Anjun Qin, Ben Zhong Tang

Organobase-catalyzed carboxyl-yne click polymerization

10.26434/chemrxiv-2023-18c24

Posted

Feb 14, 2023

Mao Komura, Hikaru Sotome, Hiroshi Miyasaka, Takuji Ogawa, Yosuke Tani

Photoinduced Crystal Melting with Luminescence Evolution Based on Conformational Isomerisation

10.26434/chemrxiv-2022-xv8bk-v2

Posted

Feb 14, 2023

Jeremy Scher, Stephen Weitzner, Yue Hao, Tae Wook Heo, Stephen Castonguay, Sylvie Aubry, Susan Carroll, Matthew Kroonblawd

Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion

10.26434/chemrxiv-2023-fszz8

Posted

Feb 14, 2023

Yannik Schütze, Diptesh Gayen, Karol Palczynski, Ranielle de Oliveira Silva, Yan Lu, Michael Tovar, Pouya Partovi-Azar, Annika Bande, Joachim Dzubiella

How regiochemistry influences aggregation behavior and charge transport in conjugated organosulfur polymer cathodes for lithium-sulfur batteries

10.26434/chemrxiv-2023-72h07

Posted

Feb 14, 2023

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

Chunlin Xu, Dong Wang

10.26434/chemrxiv-2023-b0z75-v2

Posted

Feb 14, 2023

Diptesh Gayen, Yannik Schütze, Sebastien Groh, Joachim Dzubiella

Solvation structure of conjugated organosulfur polymers for lithium-sulfur battery cathodes

10.26434/chemrxiv-2023-k4mzz

Posted

Feb 14, 2023

Lucas J. Karas, Said Jalife, Renan Viesser, Joao Soares, Michael Haley, Judy Wu

Tetra-tert-butyl-s-indacene is a Bond Localized C2h Structure: Even More Bad News for B3LYP

10.26434/chemrxiv-2023-1mnz4

Posted

Feb 14, 2023

Alan Strayer, Arvind Ravikumar

Role of Intermittency on the Effectiveness of Methane Emissions Detection at Oil and Gas Facilities: Comparative Assessment of Optical Gas Imaging and Site-wide Surveys

10.26434/chemrxiv-2023-rwsck

Posted

Feb 15, 2023

Dehui Tan, Jiaqi Dong, Qingliang Feng, Suning Wang, Deng-Tao Yang

Multiple Helicenes Defected by Heteroatoms and Heptagons with Narrow Emissions and Superior Photoluminescence Quantum Yields

10.26434/chemrxiv-2023-nkhr1

Posted

Feb 15, 2023

Maximilian Seifermann, Patrick Reiser, Pascal Friederich, Pavel Levkin

High-throughput synthesis and machine learning assisted design of photodegradable hydrogels

10.26434/chemrxiv-2023-5cp62

Posted

Feb 15, 2023

State of the Art and of Outlook of Data Science and Machine Learning in Organic Chemistry

Ricardo Stefani

10.26434/chemrxiv-2023-p7hdw-v2

Posted

Feb 15, 2023

Priscila SEVEUR, Leïla BOUBEKEUR-LECAQUE, François MAUREL, Éric BRÉMOND

Modeling the Photo-Absorption Properties of Noble Metal Nanoclusters: a Challenge for Density-Functional Theory

10.26434/chemrxiv-2022-n0tnc-v2

Posted

Feb 15, 2023

Raquel Lopez-Rios De Castro, Robert Ziolek, Chris Lorenz

Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers

10.26434/chemrxiv-2023-1vw27-v2

Posted

Feb 15, 2023

Antonio Baclig, Devi Ganapathi, Victoria Ng, Emily Penn, Jonathan Saathoff, William Chueh

Large Decrease in Melting Point of Benzoquinones via High-n Eutectic Mixing Predicted by a Regular Solution Model

10.26434/chemrxiv-2022-pbt49-v3

Posted

Feb 15, 2023

Mert Sengul, Alexander MacKerell

Influence of Mg2+ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling

10.26434/chemrxiv-2023-wkfrk-v2

Posted

Feb 15, 2023

Whitney S. Y. Ong, Ke Ji, Vishaka Pathiranage, Caden Maydew, Kiheon Baek, Rhiza Lyne E. Villones, Gabriele Meloni, Alice R. Walker, Sheel Dodani

Rational Design of the beta-Bulge Gate in a Green Fluorescent Protein Accelerates the Kinetics of Sulfate Sensing

10.26434/chemrxiv-2022-t7vmq-v3

Posted

Feb 15, 2023

Shuaixin Fan, Weiping Wu, Lili Fang, Jin Zhu

Catalytic Olefin-Imine Metathesis: Cobalt-Enabled Amidine Olefination with Enaminones

10.26434/chemrxiv-2023-6jqch-v2

Posted

Feb 15, 2023

Deseree Reid, Tapasyatanu Dash, Zhihan Wang, Craig Aspinwall, Michael Marty

Investigating Daptomycin-Membrane Interactions Using Native MS and Fast Photochemical Oxidation of Peptides in Nanodiscs

10.26434/chemrxiv-2022-tsrr6-v2

Posted

Feb 16, 2023

Mohamad Ahmad, Raffaele Vitale, Marina Cocchi, Cyril Ruckebusch

Weighted multivariate curve resolution – alternating least squares based on sample relevance

10.26434/chemrxiv-2022-gg4kr-v3

Posted

Feb 16, 2023

Harry Morgan, Anastassia Alexandrova

Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model

10.26434/chemrxiv-2022-crwxr-v2

Posted

Feb 16, 2023

Lisa Boatner, Maria Palafox, Devin Schweppe, Keriann Backus

CysDB: A Human Cysteine Database based on Experimental Quantitative Chemoproteomics

10.26434/chemrxiv-2022-w4h3t-v2

Posted

Feb 16, 2023

Takehiro Matsuyama, Takafumi Yatabe, Kazuya Yamaguchi

Heterogeneously Catalyzed Decarbonylation of Thioesters by Supported Nanoparticle Catalysts

10.26434/chemrxiv-2023-jn276

Posted

Feb 16, 2023

Justus Tom Metternich, Linda Sistemich, Robert Nißler, Svenja Herbertz, Sebastian Kruss

Rational Design of Near-infrared Fluorescent Carbon Nanotube Biosensors with Covalent DNA-Anchors

10.26434/chemrxiv-2023-838d6

Posted

Feb 16, 2023

Youngdon Ko, Junkil Park, Xiong Zhang, Liqun Kang, Thi Ha My Pham, Victor Boureau, Cuong Pham-Huu, Jihan Kim, Liping Zhong, Andreas Züttel

Durable M-N-C Catalysts for Oxygen Reduction Reaction (ORR) and Hydrogen Peroxide Reduction Reaction (PRR) in Platinum Group Metal-Free Direct Borohydride Fuel Cells

10.26434/chemrxiv-2023-p6bg9

Posted

Feb 16, 2023

Yorgos M. Psarellis, Mihalis Kavousanakis, Paul J. Dauenhauer, Ioannis G. Kevrekidis

Writing the Programs of Programmable Catalysis

10.26434/chemrxiv-2023-99wqg

Posted

Feb 16, 2023

Qing-Wei Zhang, Ranran Cui, Lingfei Hu, Yinqi Wang, Liyan Yuwen, Li Gao, Zhuo Huang, Weihan Wang, Gang Lu

Ni-catalyzed asymmetric C-P cross-coupling reaction via Ni(I)/Ni(III) two-electron pathway

10.26434/chemrxiv-2023-p8qvx

Posted

Feb 16, 2023

Khadijah Anwar, Francisco José Aguilar Troyano, Ayham H. Abazid, Oumayma El Yarroudi, Ignacio Funes-Ardoiz, Adrián Gómez-Suárez

Modular Synthesis of Polar Spirocyclic Scaffolds Enabled by Radical Chemistry

10.26434/chemrxiv-2023-5jx42

Posted

Feb 16, 2023

Shyam Parshotam, Wentong Zhang, Benjamin Rehl, Akemi Darlington, Md. Delwar H. Sikder, Alex Brown, Julianne M. Gibbs

Revealing Silica's pH-Dependent Second Harmonic Generation Response with Overcharging

10.26434/chemrxiv-2023-qb1cj

Posted

Feb 16, 2023

Manisha Samanta, Hengxin Tan, Sourav Laha, Hugo Alejandro Vignolo Gonzlez, Lars Grunenberg, Sebastian Bette, Viola Duppel, Binghai Yan, Bettina V. Lotsch

The Weyl Semimetals MIrTe4 (M = Nb, Ta) as Efficient Catalysts for Dye-sensitized Hydrogen Evolution

10.26434/chemrxiv-2023-p40nn

Posted

Feb 16, 2023

Tengfei Luo, Seunghyun Moon, Leisha Martin, Seongmin Kim, Qiushi Zhang, Wei Xu

Direct Observation of Nanoplastics in Ocean Water

10.26434/chemrxiv-2023-375jp

Posted

Feb 16, 2023

Brittany Bonnett, Dina Sheyfer, Pubudu Wimalasiri, Srikanth Nayak, Jyotsana Lal, Qingteng Zhang, Soenke Seifert, Brian Stephenson, Michael Servis

Critical Fluctuations in Liquid-Liquid Extraction Organic Phases Controlled by Extractant and Diluent Molecular Structure

10.26434/chemrxiv-2023-jpxkr

Posted

Feb 16, 2023

Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods'" by Opodi et al

Ioan Baldea

10.26434/chemrxiv-2023-7fx77

Posted

Feb 17, 2023

Yijun Liao, Thomas Sheridan, Jian Liu, Zhiyong Lu, KaiKai Ma, Omar Farha, Joseph Hupp

Probing the Mechanism of Hydrolytic Degradation of Nerve Agent Simulant with Zirconium-based Metal-Organic Frameworks

10.26434/chemrxiv-2023-8tm82

Posted

Feb 17, 2023

Hiroki Shudo, Motonobu Kuwayama, Yasutomo Segawa, Akiko Yagi, Kenichiro Itami

Half-substituted fluorocycloparaphenylenes with high symmetry: Synthesis, properties and derivatization to densely substituted carbon nanorings

10.26434/chemrxiv-2023-zsvnt

Posted

Feb 17, 2023

Wan Lin Yeo, Dillon W. P. Tay, Jhoann M.T. Miyajima, Shreyas Supekar, Tong Mei Teh, Jin Xu, Yee Ling Tan, Jie Yang See, Hao Fan, Sebastian Maurer-Stroh, Yee Hwee Lim, Ee Lui Ang

Directed Evolution and Predictive Modelling of Galactose Oxidase towards Bulky Benzylic and Unactivated Secondary Alcohols

10.26434/chemrxiv-2023-851h3

Posted

Feb 17, 2023

Anuj Sharma, Nihal Singh, Shivani Sharma

Visible Light Induced Catalyst-free Deaminative C-2 Alkylation of Heterocyclic-N-Oxides using Katritzky salts.

10.26434/chemrxiv-2023-r4480

Posted

Feb 17, 2023

Distillation Operations: Methods, Operational and Design Issues

Kiran Patil

10.26434/chemrxiv-2022-g36d7-v2

Posted

Feb 17, 2023

Shunqiang Chen, Jiajia Fan, Zhuangzhuang Cui, Lijiang Tan, Digen Ruan, Xin Zhao, Jinyu Jiang, Shuhong Jiao, Xiaodi Ren

Unveiling the Critical Role of Ion Coordination Configuration of Ether Electrolytes for High Voltage Lithium Metal Batteries

10.26434/chemrxiv-2023-93qzq

Posted

Feb 17, 2023

Harshal Bakshi, Christine Lucky, Hsiang-Sheng Chen, Marcel Schreier

Electrocatalytic Scission of Unactivated C(sp3)−C(sp3) Bonds Through Real-Time Manipulation of Surface-Bound Intermediates

10.26434/chemrxiv-2023-hpt9x

Posted

Feb 17, 2023

Amruta Mokashi, Kiran Patil, Shilpa Kodolikar

A Comparative study of TOA in diluents for Reactive Extraction of Succinic Acid

10.26434/chemrxiv-2022-05zd1-v2

Posted

Feb 17, 2023

Radim Skoupy, Daan B. Boltje, Miroslav Slouf, Katerina Mrazova, Tomas Laznicka, Clémence M. Taisne, Vladislav Krzyzanek, Jacob P. Hoogenboom, Arjen J. Jakobi

Robust local thickness estimation of sub-micrometer specimen by 4D-STEM

10.26434/chemrxiv-2023-wsx83

Posted

Feb 17, 2023

Pressure-driven batch distillation optimal control for ethanol-water separation

Marija Stojkovic

10.26434/chemrxiv-2023-5d4sh

Posted

Feb 17, 2023

Ester Maria Di Tommaso, Melanie Walther, Anne Staubitz, Berit Olofsson

Ortho-Functionalization of Azobenzenes via Hypervalent Iodine Reagents

10.26434/chemrxiv-2023-zn285

Posted

Feb 17, 2023

Naoki Arai, Yuga Shibuya, Shinichi Koguchi, Tetsuya Yamamoto

Halogen-Substituted Mesoionic-Carbene/Palladium Complexes for Catalytic Arylation of Aldehydes

10.26434/chemrxiv-2023-7kmj2

Posted

Feb 17, 2023

Austin Ready, Ahamed Irshad, Anna Kallistova, Moises Carrillo, Milan Gembicky, Ram Seshadri, Sri Narayan, Alexander Spokoyny

Electrochemical Cycling of Redox-Active Boron Cluster-Based Materials in the Solid State

10.26434/chemrxiv-2023-1j61f

Posted

Feb 17, 2023

Ryota Ueoka, Yosuke Hara, Ayaka Maeno, Hironori Kaji, Kazuki Nakanishi, Kazuyoshi Kanamori

Unusual Flexibility of Transparent Poly(methylsilsesquioxane) Aerogels by Surfactant-Induced Mesoscopic Fiber Assembly

10.26434/chemrxiv-2023-g2zdc

Posted

Feb 17, 2023

Lukas Willi Bingel, Krista S Walton

A Surprising Use of the Business Innovation Bass Diffusion Model to Accurately Describe Adsorption Isotherm Types I, III, and V

10.26434/chemrxiv-2023-q12b3

Posted

Feb 17, 2023

Thomas Liphardt, Thomas Sander

Fast Substructure Search in Combinatorial Library Spaces

10.26434/chemrxiv-2023-ckbzd

Posted

Feb 17, 2023

Carmen Margaret White, Naranchimeg Zorigt, Tianning Deng, Tom Driver

I(III)-Mediated Oxidation of Anilines to Construct Dibenzazepines

10.26434/chemrxiv-2023-wzrc9

Posted

Feb 17, 2023

Can room temperature data for tunneling molecular junctions be analyzed within a theoretical framework assuming zero temperature?

Ioan Baldea

10.26434/chemrxiv-2023-g55th

Posted

Feb 17, 2023

Ryohei Hanzawa, Haruhiko Fuwa

Collective Asymmetric Total Synthesis of Cylindricines

10.26434/chemrxiv-2023-61f1w

Posted

Feb 17, 2023

Ben Maes, Romain Sacchi, Bernhard Steubing, Massimo Pizzol, Amaryllis Audenaert, Bart Craeye, Matthias Buyle

Prospective consequential Life Cycle Assessment: Identifying the future marginal suppliers using Integrated Assessment Models

10.26434/chemrxiv-2023-300bk

Posted

Feb 20, 2023

Abhik Ghosh, Jeanet Conradie

B12 and F430 Models: Metal- versus Ligand-Centered Redox in Cobalt and Nickel Tetradehydrocorrin Derivatives

10.26434/chemrxiv-2023-2zl3c

Posted

Feb 20, 2023

John Dos Santos, Chin-Yiu Chan, Shi Tang, David Hall, Tomas Matulaitis, David Cordes, Alexandra Slawin, Youichi Tsuchiya, Ludvig Edman, Chihaya Adachi, Yoann Olivier, Eli Zysman-Colman

Color Tuning of Multi-Resonant Thermally Activated Delayed Fluorescence Emitters Based on Fully Fused Polycyclic Amine/Carbonyl Frameworks

10.26434/chemrxiv-2023-rjrgg

Posted

Feb 20, 2023

Juan José Villaverde, Pilar Sandn-España, José Luis Alonso-Prados, Manuel Alcami, Al Mokhtar lamsabhi

Reactivity of Alloxydim: Force and Reaction Electronic flux profiles

10.26434/chemrxiv-2023-zwx96

Posted

Feb 20, 2023

Alex H. Y. Chan, Terence C. S. Ho, Rimsha Irfan, Rawia A. A. Hamid, Emma S. Rudge, Amjid Iqbal, Alex Turner, Anna K. H. Hirsch, Finian James Leeper

Strategies on Designing Thiamine Analogues for Inhibition of Thiamine Diphosphate (ThDP)-dependent Enzymes: Systematic Investigation through Scaffold Switching and C2-Functionalisation

10.26434/chemrxiv-2023-fmf8r-v2

Posted

Feb 20, 2023

Shun Nagai, Takaya Hinogami, Sensuke Ogoshi, Yoichi Hoshimoto

N-Borane-Substituted Cyclic Phosphine Imides (BCPIs)

10.26434/chemrxiv-2023-qv422-v2

Posted

Feb 20, 2023

Particle Size and Pore Size Selection on Ordered Mesoporous Silica

Tianyu Li

10.26434/chemrxiv-2022-trrg5-v3

Posted

Feb 20, 2023

Joseph Thacker, David Bray, Patrick Warren, Richard Anderson

Can machine learning predict the phase behavior of surfactants?

10.26434/chemrxiv-2022-rnqlv-v2

Posted

Feb 20, 2023

Moritz H. Futscher, Luc Brinkman, André Müller, Abdessalem Aribia, Yaroslav Romanyuk

Monolithically-stacked thin-film solid-state batteries

10.26434/chemrxiv-2023-bf6lv

Posted

Feb 20, 2023

Jake Kline, Michael Belford, Cornelia Boeser, Romain Huguet, Ryan Fellers, Joseph Greer, Sylvester Greer, David Horn, Kenneth Durbin, Jean-Jacques Dunyach, Nagib Ahsan, Luca Fornelli

Orbitrap mass spectrometry and high-field asymmetric waveform ion mobility spectrometry (FAIMS) enable the in-depth analysis of human serum proteoforms

10.26434/chemrxiv-2023-9nv85

Posted

Feb 20, 2023

Kohulan Rajan, Henning Otto Brinkhaus, M. Isabel Agea, Achim Zielesny, Christoph Steinbeck

DECIMER.ai - An open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

10.26434/chemrxiv-2023-xhcx9

Posted

Feb 20, 2023

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

10.26434/chemrxiv-2023-gd1gl

Posted

Feb 20, 2023

Elliot Smith, Luke O'Brien, Kieran Jones, Stephen Argent, Christophe Salome, Quentin Lefebvre, Alain Valery, Graham Newton, Hon Wai Lam

Silver(I)-Catalyzed Synthesis of Cuneanes from Cubanes and their Investigation as Isosteres

10.26434/chemrxiv-2023-l8q0t

Posted

Feb 20, 2023

Natchanon suviriyapaisal, Duangdao wichadakul

iEdgeDTA: integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

10.26434/chemrxiv-2023-qs2w0

Posted

Feb 20, 2023

Matthew Hennefarth, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Linearized Pair-Density Functional Theory

10.26434/chemrxiv-2023-7d0gv

Posted

Feb 20, 2023

Samir F. Matar, Vladimir L. Solozhenko

First principles search for novel ultrahard high-density carbon allotropes: hexagonal C6, C9 and C12

10.26434/chemrxiv-2023-nwvl2

Posted

Feb 20, 2023

Hao-Ran Shen, Chao-Xing Li, Xin Jiang, Yao Lin, Jian-Hua Liu, Fang Zhu, Zhu-Lian Wu, Tian Cai, Wei Wen, Rong-Xing He, Qi-Xiang Guo

Chiral Aldehyde Catalysis Enables Direct Asymmetric Substitution Reaction of N-Unprotected Amino Acids with Halohydrocarbons

10.26434/chemrxiv-2023-nhlbg

Posted

Feb 20, 2023

Dénes Berta, Sascha Gehrke, Kinga Nyíri, Beáta G Vértessy, Edina Rosta

Redesigned GAP to activate oncogenic GAP

10.26434/chemrxiv-2022-ttt09-v2

Posted

Feb 20, 2023

Anupama Tiwari, Shweta Mishra, G. N. Darwhekar, Suman Mukhopadhyay

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

10.26434/chemrxiv-2022-vzk2v-v2

Posted

Feb 20, 2023

Shailly Tomar, Pooja Bhatia, Vedita Anand Singh, Ruchi Rani, Mala Nath

Cellular uptake of metal oxide-based nanocomposites and targeting of chikungunya virus replication protein nsP3

10.26434/chemrxiv-2023-43349

Posted

Feb 20, 2023

Saara Riuttamäki, Anton Bannykh, Anniina Kiesilä, Petri Pihko

Carboxylate catalysis: a mild catalytic O-silylative aldol reaction of aldehydes and ethyl diazoacetate

10.26434/chemrxiv-2023-6mg3w-v2

Posted

Feb 20, 2023

Jing Fang, Tianzuo Li, Jiyeon Lee, Dahye Lim, Lianjie Xu, Yajie Liu, Jongcheol Seo, Wen-Bin Zhang

A Single-domain Protein Catenane of Dihydrofolate Reductase

10.26434/chemrxiv-2023-gxjr8-v2

Posted

Feb 20, 2023

Amelia Carolina Sparavigna

Routes to magnetic graphene: from the decoration with nanoparticles to the symmetric broken bonds of its honeycomb lattice

10.26434/chemrxiv-2023-06vgj

Posted

Feb 21, 2023

Nathan Ricke, Kelly Chen, Troy Van Voorhis

Exploring Scaling Relations and Active Site Specificity of Graphite-Conjugated Catalysts Using Density Functional Theory

10.26434/chemrxiv-2023-170s4

Posted

Feb 21, 2023

Eisaku Ohashi, Naoto Sahara, Yoichi Hirano, Masahiro Hosoya, Yusaku Takahashi, Naoki Tsuno

An Effective Additive for Introducing the Triazole Unit of Ensitrelvir: Combination of LiCl and Et3N to Easily Generate Lithium Triazinolate

10.26434/chemrxiv-2023-74dz4

Posted

Feb 21, 2023

Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T. Margraf

Physics-Inspired Machine Learning of Localized Intensive Properties

10.26434/chemrxiv-2023-h9qdj

Posted

Feb 21, 2023

Jun Huang, Yufan Zhang, Mengru Li, Axel Groß, Sung Sakong

Comparing Ab Initio Molecular Dynamics and a Semiclassical Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface

10.26434/chemrxiv-2023-63x5l

Posted

Feb 21, 2023

Shibu Naskar, Daniel Kowalczyk, Susital Mal, Subrata Das, Debabrata Mandal, Prakash Kumar, Dirk Ziegenbalg

Making Photochemistry Scalable - An Operationally Simple Falling Film Looping Photoreactor

10.26434/chemrxiv-2023-rf81r

Posted

Feb 21, 2023

Andrew Frawley, Kathryn Leslie, Virginia Wycisk, Silvia Galiani, Dilip Shrestha, Christian Eggeling, Harry Anderson

A photoswitchable solvatochromic dye for probing membrane ordering by RESOLFT super-resolution microscopy

10.26434/chemrxiv-2023-9f4zq

Posted

Feb 21, 2023

Rodrigo Ken Kawassaki, Mariana Romano, Mayara Klimuk Uchiyama, Roberta Mansini Cardoso, Maurício da Silva Baptista, Sandra Helena Poliselli Farsky, Khallil Taverna Chaim, Robson Raphael Guimarães, Koiti Araki

Novel Gadolinium-Free Ultrasmall Nanostructured Positive Contrast for Magnetic Resonance Angiography and Imaging

10.26434/chemrxiv-2023-8kpxd

Posted

Feb 21, 2023

Bi Youan Tra, Andrew Molino, Kimberly Hollister, Samir Sarkar, Diane Dickie, David Wilson, Robert Gilliard

Photochemically- and Thermally-Generated BN- and BNP-Doped Borafluorenate Heterocycles via Intramolecular Staudinger-Type Reactions

10.26434/chemrxiv-2023-71kvg

Posted

Feb 21, 2023

Subrata Jana, John Herbert

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

10.26434/chemrxiv-2023-2v4cx-v2

Posted

Feb 21, 2023

Nibedita Behera, Disni Gunasekera, Jyoti Mahajan, Joseph Frimpong, Zhenfei Liu, Long Luo

Electrochemical Hydrogen Isotope Exchange of Amines Controlled by Alternating Current Frequency

10.26434/chemrxiv-2023-0dddr

Posted

Feb 21, 2023

Helen Bergstrom, Kara Fong, David Halat, Carl Karouta, Hasan Celik, Jeffrey Reimer, Bryan McCloskey

Ion Correlation and Negative Transference in Lithium-bearing Non-Aqueous Oligomeric Electrolyte Solutions

10.26434/chemrxiv-2023-jlftz-v2

Posted

Feb 21, 2023

Organotitanium Click Chemistry

Gregory Arzoumanidis

10.26434/chemrxiv-2023-7p307-v2

Posted

Feb 21, 2023

Pezhman Zarabadi-Poor, Jungwoo Lim, Xuefei Wang, Joshua D Bocarsly, Luke M Daniels, Ioanna M Pateli, Ruiyong Chen, John B Claridge, Clare P Grey, Benjamin J Morgan, Laurence J Hardwick, Matthew J Rosseinsky, M Saiful Islam

Accessing polyanionic redox in high voltage Li-rich thiophosphates

10.26434/chemrxiv-2023-rl5ll

Posted

Feb 21, 2023

Viacheslav Shkirskiy, Frédéric Kanoufi

Reflective microscopy for mechanistic insights in corrosion research

10.26434/chemrxiv-2022-0w70n-v2

Posted

Feb 21, 2023

Enrique Paredes-Salazar, Alfredo Calderón-Cárdenas, Hamilton Varela

Microkinetic Modeling of the Methanol Electro-oxidation Reaction on Platinum

10.26434/chemrxiv-2023-fhnz9

Posted

Feb 22, 2023

Edirisuriya Siriwardane, Yong Zhao, Jianjun Hu

Data-Driven Deep Generative Design of Stable Spintronic Materials

10.26434/chemrxiv-2023-4vpdg

Posted

Feb 22, 2023

Martin van Horn, Nanna List, Trond Saue

Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements

10.26434/chemrxiv-2023-77sx8

Posted

Feb 22, 2023

Suresh Kumar, Markus Lange, You Zi, Helmar Görls, Ivan Vilotijevic

Latent Pronucleophiles in Lewis Base Catalysis: Enantioselective Allylation of Silylated Stabilized Carbon Nucleophiles with Allylic Fluorides

10.26434/chemrxiv-2023-55tgl

Posted

Feb 22, 2023

Matthew Sanders, Supraja Chittari, Nicole Sherman, Jack Foley, Abigail Knight

Versatile triphenylphosphine-containing polymeric catalysts and elucidation of structure-function relationships

10.26434/chemrxiv-2023-p28cb

Posted

Feb 22, 2023

Second-order moment of kinetic theory of granular flow for multi-type particles

Dan Sun

10.26434/chemrxiv-2023-mjzdv

Posted

Feb 22, 2023

Alexis Fenton, Jr., Fikile Brushett

Leveraging graphical models to enhance in situ analyte identification via multiple voltammetric techniques

10.26434/chemrxiv-2022-jpd8f-v2

Posted

Feb 22, 2023

Hishara Keshani Gallage Dona, Teslim Olayiwola, Luis A. Briceno-Mena, Christopher G. Arges, Revati Kumar, Jose A. Romagnoli

Determining ion activity coefficients in ion-exchange membranes with machine learning and molecular dynamics

10.26434/chemrxiv-2023-4b6rk

Posted

Feb 22, 2023

Dennis Seth, Jr., Rory Waterman

Photo-Initiated Radical Hydrophosphination at Titanium Compounds Capable of Ti-P Insertion

10.26434/chemrxiv-2023-6c5jr-v2

Posted

Feb 22, 2023

Mao Fukuyama, Suguru Nishinami, Yoko Maruyama, Taiki Ozawa, Shunsuke Tomita, Yumiko Ohhashi, Motohiro Kasuya, Masao Gen, Eri Chatani, Kentaro Shiraki, Akihide Hibara

Detection of fibril nucleation in micrometer-sized protein condensates and suppression of Sup35NM fibril nucleation by liquid-liquid phase separation

10.26434/chemrxiv-2022-tp1cm-v4

Posted

Feb 22, 2023

Rajiv Prabhakar, Raphaël Lemerle, Magda Barecka, Minki Kim, Sehun Seo, Elif Nur Dayi, Irene Dei Tos, Joel Ager

TaOx electron transport layers for CO2 reduction Si photocathodes

10.26434/chemrxiv-2023-4h3x8

Posted

Feb 22, 2023

Vinicius Alves, Adam Yasgar, James Wellnitz, Ganesha Bantukallu, Marielle Rath, Rodolpho Braga, Stephen Capuzzi, Anton Simeonov, Eugene Muratov, Alexey Zakharov, Alexander Tropsha

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

10.26434/chemrxiv-2023-r78sj

Posted

Feb 22, 2023

Takuto Koyama, Shigeyuki Matsumoto, Hiroaki Iwata, Ryosuke Kojima, Yasushi Okuno

Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples

10.26434/chemrxiv-2023-jsrq5

Posted

Feb 22, 2023

Liat Kugelmass, Erin Stache

Photothermal catalysis: Recycling polymer to monomer with carbon quantum dots

10.26434/chemrxiv-2023-h0pmf

Posted

Feb 22, 2023

Yi-Xuan Cao, Matthew Wodrich, Nicolai Cramer

Nickel-Catalyzed Direct Stereoselective Alpha-Allylation of Ketones with Non-conjugated Dienes

10.26434/chemrxiv-2023-5dbsv-v2

Posted

Feb 22, 2023

Alex Plajer, Jenny Stephan, Merlin Stühler, Susanne Rupf, Samuel Neal

From CO2 to CS2: Mechanistic mapping of cooperative (CS2/CO2)/epoxide ring-opening copolymerisation catalysis

10.26434/chemrxiv-2023-wt5rf

Posted

Feb 22, 2023

Yusra Bahar Cakir, Hüseyin Cem Kılıçlar, Yusuf Yagci

Metal Free, White LED Induced, Room Temperature Degradation of Methyl Methacrylate - Methyl Haloacrylate Copolymers

10.26434/chemrxiv-2023-xxbpf

Posted

Feb 22, 2023

Brandon A. Wright, Anastassia Matviitsuk, Michael J. Black, Pablo García-Reynaga, Luke E. Hanna, Aaron T. Herrmann, Michael K. Ameriks, Richmond Sarpong, Terry P. Lebold

Skeletal Editing Approach to Bridge-Functionalized Bicyclo[1.1.1]pentanes from Aza-Bicyclo[2.1.1]hexanes

10.26434/chemrxiv-2023-8txkk

Posted

Feb 22, 2023

Junpeng Zhuang, Lichang Wang

DFT studies of perylenetetracarboxylic dianhydride and perylene diimide derivatives

10.26434/chemrxiv-2023-fm3q1

Posted

Feb 23, 2023

Chi Zhang, Wonyeong Choi, Seonghwan Shin, Luis Antonio Panes-Ruiz, Dmitry Belyaev, Tania Filipa Custodio, Christian Löw, Jeon Soo Lee, Bergoi Ibarlucea, Gianaurelio Cuniberti

Sybodies as novel bioreceptors toward field-effect transistor-based detection of SARS-CoV-2 antigens

10.26434/chemrxiv-2023-dhms5

Posted

Feb 23, 2023

Sayan Kar, Motiar Rahaman, Virgil Andrei, Subhajit Bhattacharjee, Souvik Roy, Erwin Reisner

Integrated Capture and Solar-driven Utilization of CO2 from Flue Gas and Air

10.26434/chemrxiv-2023-g5xh3

Posted

Feb 23, 2023

Jack Dorrat, Rosemary Young, Chris Taylor, Max Tipping, Andrew Blok, David Turner, Alasdair McKay, Simon Ovenden, Michael Ward, Genevieve Dennison, Kellie Tuck

The preservation of sarin and O,O’-diisopropyl fluorophosphate inside coordination cage hosts

10.26434/chemrxiv-2023-ht795

Posted

Feb 23, 2023

Yasser Gidi, Jorge Ramos-Sanchez, Terri C. Lovell, Viktorija Glembockyte, Irwin K. Cheah, Martin J. Schnermann, Barry Halliwell, Cosa Gonzalo

Superior Photoprotection of Cyanine Dyes with Thio-imidazole Amino Acids

10.26434/chemrxiv-2023-dxtt7

Posted

Feb 23, 2023

Alexandra Parichenko, Wonyeong Choi, Seonghwan Shin, Marlena Stadtmüller, Rafael Gutierrez, Teuku Fawzul Akbar, Carsten Werner, Jeong Soo Lee, Bergoi Ibarlucea, Gianaurelio Cuniberti

Hydrogel-gated silicon nanotransistors for SARS-CoV-2 antigen detection in physiological ionic strength

10.26434/chemrxiv-2023-jfhm8

Posted

Feb 23, 2023

Nitika Grover, Maxime Cheveau, Brendan Twamley, Christopher Kingsbury, Cornelia Mattern, Mathias Senge

Bicyclo[1.1.1]pentane Embedded in Porphyrinoids

10.26434/chemrxiv-2023-b1t07

Posted

Feb 23, 2023

Organometallic Chemistry

Hongyu Zhong, Dominic Egger, Valentina Gasser, Patrick Finkelstein, Loris Keim, Merlin Seidel, Nils Trapp, Bill Morandi

Skeletal Metalation of Lactams through Carbonyl-to-Nickel Exchange Logic

10.26434/chemrxiv-2023-4mw5f

Posted

Feb 23, 2023

Zicong Zhang, Lixun Zhu, Ziwei Deng, Jialin Zeng, Xu-Min Cai, Zijie Qiu, Zheng Zhao, Ben Zhong Tang

Aggregation-induced emission biomaterials for anti-pathogen medical applications: detecting, imaging and killing

10.26434/chemrxiv-2023-173tm

Posted

Feb 23, 2023

Alex Plajer, Christoph Fornacon-Wood, Cesare Gallizioli, Merlin Stühler, Carsten Müller, Patrick Pröhm

Cooperative taming of CS2/oxetane copolymerisation: Consequences of main-chain sulfuration on polymer properties and catalysis

10.26434/chemrxiv-2023-8hjqs-v2

Posted

Feb 23, 2023

Enrique M. Arpa, Bo Durbeej

HOMER: A reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states

10.26434/chemrxiv-2023-czsf4

Posted

Feb 23, 2023

Léonard Bezinge, Jake M. Lesinski, Akkapol Suea-Ngam, Daniel A. Richards, Andrew J. deMello, Chih-Jen Shih

Paper-based laser-pyrolyzed electrofluidics: an electrochemical platform for capillary-driven diagnostic bioassays

10.26434/chemrxiv-2023-4gqxm

Posted

Feb 23, 2023

Gabriel Monteiro-de-Castro, Julio Cesar Duarte, Itamar Borges Jr.

Machine learning determination of new Hammett's constants for meta- and para-substituted benzoic acid derivatives employing quantum chemical atomic charge methods

10.26434/chemrxiv-2023-5g6gp

Posted

Feb 23, 2023

Concealed antiaromaticity

Florian Glöcklhofer

10.26434/chemrxiv-2023-hnl0w-v2

Posted

Feb 23, 2023

Yuichi Nakahara, Yuta Endo, Kazutoshi Takahashi, Tomoko Kawaguchi, Keisuke Kato, Yutaka Matsuda, Aiichiro Nagaki

A Manufacturing Strategy Utilizing a Continuous Mode Reactor toward Homogeneous PEGylated Bioconjugate Production

10.26434/chemrxiv-2023-c1pk9

Posted

Feb 23, 2023

Anaïs Scuiller, Nicolas Casaretto, Alexis Archambeau

Diastereo- and Enantioselective (3+2) Cycloaddition of a New Palladium-Aza-Oxyallyl Intermediate

10.26434/chemrxiv-2023-jdv5f

Posted

Feb 23, 2023

phil baran, Cheng Bi, Yu Wang, Chi He

Enantioselective Total Synthesis of (+)-KB343

10.26434/chemrxiv-2023-cggfw

Posted

Feb 23, 2023

Stephen Robert Levitt, MD, PhD*

Spectrophotometric Measurement of Lithium in Human Saliva Using the Chromogenic Reagent Thorin

10.26434/chemrxiv-2023-zw2cs-v2

Posted

Feb 23, 2023

Natasha Videcrantz Faurschou, Rolf Hejle Taaning, Christian Marcus Pedersen

Substrate Specific Closed-loop Optimization of Carbohydrate Protective Group Chemistry Using Bayesian Optimization and Transfer Learning

10.26434/chemrxiv-2023-1pm0d

Posted

Feb 23, 2023

Benjamin Hsieh, Lai-Chin Wu, Arnaud Grosjean

FleX: a computer vision program to evaluate strain in flexible crystals

10.26434/chemrxiv-2023-wzdrs-v2

Posted

Feb 23, 2023

Andrew Jamieson, Danielle Morgan, Laura McDougall, Astrid Knuhtsen

Development of bifunctional, Raman active diyne-girder stapled alpha-helical peptides

10.26434/chemrxiv-2023-4t60s

Posted

Feb 23, 2023

Patricia Santiago, Swathi Patchaiammal Raju, Karthik Akkiraju, Rafael Vicente, Mariane Da Silva, Shuai Yuan, Daniela Zanchet, Yang Shao-Horn, Pablo Sebastián Fernández

Perovskite oxides as an opportunity to systematically study the Electrooxidation of alcohols and Polyols on materials based on abundant elements: Learning from the experience using pure metals and metallic oxides in (Electro-)catalysis

10.26434/chemrxiv-2022-7wr7n-v2

Posted

Feb 23, 2023

Kasper Tolborg, Aron Walsh

Models of orientational disorder in hybrid organic-inorganic piezoelectric materials

10.26434/chemrxiv-2023-0g3fk

Posted

Feb 24, 2023

Bertrand Reuillard, Cyrille Costentin, Vincent Artero

Deciphering Reversible Homogeneous Catalysis of the Electrochemical H2 Evolution and Oxidation: Role of Proton Relays and Local Concentration Effects

10.26434/chemrxiv-2023-p8tcp

Posted

Feb 24, 2023

Wei Xia, Hengwei Bian, Liping He, Suzhen Dong, Yifei Qi, John Z.H. Zhang

Identification of a Small Molecule that Binds to the PD-L1 Dimer Interface

10.26434/chemrxiv-2023-rsmh9

Posted

Feb 24, 2023

Reddhy Mahle, Swathi Suran, Appu Singh, Partha Kumbhakar, Douglas Galvao, Venkata Ravi Sankar Cheela, Brajesh Dubey, Rahul Raveendran Nair, Chandra Sekhar Tiwary, Rintu Bnaerjee

Yeast driven self exfoliation and functionalisation of graphene

10.26434/chemrxiv-2023-th2r7

Posted

Feb 24, 2023

Aliakbar Mohammadlou, Ankush Chakraborty, Mitchell Maday, Xiaopeng Yin, Li Zheng, Hadi Gholami, Kumar Ashtekar, Richard Staples, William Wulff, Babak Borhan

Structure Guided Design of VANOL-imidodiphosphorimidate Catalysts for the Catalytic Enantioselective Bromo Spiroketalization Reaction

10.26434/chemrxiv-2023-2t3kl

Posted

Feb 24, 2023

Amir Mohammad Elahi, Kimiya Ramezani, Sayed Alireza Hosseinzadeh Hejazi, Ashwin Kumar Rajagopalan

Marrying Materials and Processes: A Unified Optimization for Adsorption Processes

10.26434/chemrxiv-2022-k8md1-v2

Posted

Feb 24, 2023

Taiping Hu, Fu-zhi Dai, Guobing Zhou, Xiaoxu Wang, Shenzhen Xu

Unraveling the Dynamic Correlations between Transition Metal Migrations and the Oxygen Dimer Formation in the Layered LiCoO2 Cathode

10.26434/chemrxiv-2023-r12zw-v2

Posted

Feb 24, 2023

Catalytic Activity Maps for Alloy Nanoparticles

Liang Cao, Tim Mueller

10.26434/chemrxiv-2022-kqnpm-v3

Posted

Feb 24, 2023

Matthew Margeson, Yashar Esfahani Monfared, Mita Dasog

Synthesis and Photothermal Properties of UV-Plasmonic Group IV Transition Metal Carbide Nanoparticles

10.26434/chemrxiv-2023-cvxq0

Posted

Feb 24, 2023

Matthias Tanriver, Marco Müller, Daniel Richards, Sohei Majima, Andrew deMello, Jeffrey Bode

Peptide-Directed Attachment of Hydroxylamines to Specific Lysines of IgG Antibodies for Bioconjugations with Acylboronates

10.26434/chemrxiv-2023-4f6kr

Posted

Feb 24, 2023

Fengrui Wang, Shiyi Qin, Claribel Acevedo-Velez, Reid Van Lehn, Victor Zavala, David Lynn

Decoding Optical Responses of Contact-Printed Arrays of Thermotropic Liquid Crystals Using Machine Learning: Detection and Reporting of Aqueous Amphiphiles with Enhanced Sensitivity and Selectivity

10.26434/chemrxiv-2023-ns10h

Posted

Feb 24, 2023

Paige Bowling, Dustin Broderick, John Herbert

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

10.26434/chemrxiv-2023-hg600

Posted

Feb 24, 2023

Hiroki Otaki, Shun-ichi Ishiuchi, Masaaki Fujii, Yuji Sugita, Kiyoshi Yagi

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

10.26434/chemrxiv-2023-qn9rc

Posted

Feb 24, 2023

Samuel Walker, William Chant, Kellie Tuck, David Turner

Control of ligand exchange rate between coordination cages by the steric bulk of the ligand and the coordinating solvent

10.26434/chemrxiv-2023-95zl8

Posted

Feb 24, 2023

Rulin Feng, Igor Ying Zhang, Xin Xu

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP

10.26434/chemrxiv-2023-fgr88

Posted

Feb 24, 2023

Andreas B. Schmidt, James Eills, Laurynas Dagys, Martin Gierse, Michael Keim, Sebastian Lucas, Michael Bock, Ilai Schwartz, Maxim Zaitsev, Eduard Y. Chekmenev, Stephan Knecht

Over 20% 13C Hyperpolarization for Pyruvate Using Deuteration and Rapid SLIC-SABRE in Mictrotesla Fields

10.26434/chemrxiv-2023-ggvn4

Posted

Feb 24, 2023

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-Stranded DNA

10.26434/chemrxiv-2023-l1n1p

Posted

Feb 24, 2023

Tang Shi, Yu Hong, Jian Liu, Yin-Ling Liu, Hao-Miao Liu, Zi-Cheng Liao, Fei Li, Shuo-Wen Wang, Qing Sun, Jin-Heng Li

Cascade Radical 1,2-N-Shift/C-H Bond Coupling, Halogenation and Selenation Enabled by Cooperative Ni/Diboron Catalysis

10.26434/chemrxiv-2023-7vtn3

Posted

Feb 24, 2023

Guangjian Zeng, Shuqi Dai, Xiupeng Chen, Lu Qiu, Xian Kong, Mingjun Huang, Tao Wen

Solid-state Graft Polymer Electrolytes with Conductive Backbones and Side-chains for Lithium Batteries

10.26434/chemrxiv-2023-3fkt9

Posted

Feb 24, 2023

Asanka Gurukandure, Subramaniam Somasundaram, Amanda S. N. Kurian, Niamat Khuda, Christopher J. Easley

Building a nucleic acid nanostructure with DNA-epitope conjugates for a versatile electrochemical protein detection platform

10.26434/chemrxiv-2023-bg1f9

Posted

Feb 24, 2023

Yue Wei, Zhixiang Cai, Ting Yang, Shi Yang, Xiuli Xu, Han Yu, Rui Zan, Hongbin Zhang, Zhou Liu, Changkun Liu, Tiantian Kong, Yang Song

All-aqueous Synthesis of Fibrillated Protein Microcapsules for Membrane-bounded Culture of Tumor Spheroids

10.26434/chemrxiv-2023-101vb

Posted

Feb 27, 2023

Aakansha Nangarlia, Farah Fazloon Hassen, Gabriela Canziani, Praneeta Bandi, Choya Talukder, Fengwen Zhang, Douglas Krauth, Ebony Gary, David Weiner, Paul Bieniasz, Sonia Navas-Martin, Barry O'Keefe, Charles Ang, Irwin Chaiken

Irreversible Inactivation of SARS-CoV-2 by Lectin Engagement with Two Glycan Clusters on the Spike Protein

10.26434/chemrxiv-2023-2ng8k

Posted

Feb 27, 2023

Jingchun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Zheng Xiao

A Semilocal Machine-Learning Correction to Density Functional Approximations

10.26434/chemrxiv-2023-461m4-v2

Posted

Feb 27, 2023

Madelyn Smith, Zhen Li, Luke Landry, Kenneth Merz, Pengfei Li

Consequences of Overfitting the van der Waals Radii of Ions

10.26434/chemrxiv-2022-hfk25-v2

Posted

Feb 27, 2023

Sian Parkes, Peipei Wang, Kevin P. Galvin

Revisiting a Flotation Cell Benchmark

10.26434/chemrxiv-2023-fjk22-v2

Posted

Feb 27, 2023

Kuruva Balanna, Soumen Barik, Shilpa Barik, Sayan Shee, Niket Manoj, Rajesh Gonnade, Akkattu Biju

N-Heterocyclic Carbene-Catalyzed Atroposelective Synthesis of N-N Axially Chiral 3-Amino Quinazolinones

10.26434/chemrxiv-2023-7zxsn

Posted

Feb 27, 2023

William Blackmore, Gemma Gransbury, Peter Evans, David Mills, Nicholas Chilton

Characterisation of magnetic relaxation on extremely long timescales

10.26434/chemrxiv-2023-xcdmj

Posted

Feb 27, 2023

Fabio Masero, Victor Mougel

Heteroleptic Tetravalent 𝛽-Diketonate Molybdenum Complexes as Highly Active Catalysts for Allylic Substitution Reactions

10.26434/chemrxiv-2023-rlbk8

Posted

Feb 27, 2023

Yasmin Shamsudin, Alice R. Walker, Chey M. Jones, Todd J. Martinez, Steven G. Boxer

Simulation-guided engineering of split GFPs with efficient beta-strand photodissociation

10.26434/chemrxiv-2023-jd57g

Posted

Feb 27, 2023

Jingyang Zhang, Yaqiu Zhao, Liansuo Zu

Pericyclic or Pseudopericyclic? Deep Mechanism Insight into The Mi-gration Selectivity of Cb-Substituted-4aH-Carbazoles: Competition between Orbital Interaction and Electrostatic Interaction

10.26434/chemrxiv-2023-4m5mk

Posted

Feb 27, 2023

Ramon Miranda-Quintana, Alberto Vela, Frank De Proft, Jose L Gazquez

Can we predict ambident regioselectivity using the chemical hardness?

10.26434/chemrxiv-2023-0ztw5

Posted

Feb 27, 2023

Michael Kellogg, Austin Mencke, Collin Muniz, Thabassum Ahammad, Fabiola Cardoso-Delgado, Nina Baluyot-Reyes, Marielle Sewell, Matthew Bird, Stephen Bradforth, Mark Thompson

Intra- and Inter-Molecular Charge Transfer Dynamics of Carbene-Metal-Amide Photosensitizers

10.26434/chemrxiv-2023-6tqv9

Posted

Feb 27, 2023

Johnathan Rabb, Lucas Kruse, Qing Lin

Design of Cell-Penetrating Monobodies via Genetic Supercharging and Orthogonal Crosslinking

10.26434/chemrxiv-2023-zc260

Posted

Feb 27, 2023

Gabriel Martins, Nuno Galamba

Protein Aggregation-Inhibition: A Therapeutic Route from Parkinson's Disease to Sickle Cell Anemia

10.26434/chemrxiv-2023-glrmw

Posted

Feb 27, 2023

Shengde Xiong, Yu Xiong, Deliang Wang, Yiwen Pan, Keyao Chen, Zheng Zhao, Dong Wang, Ben Zhong Tang

Achieving Tunable Organic Afterglow and UV Irradiation-Responsive Ultralong Room-Temperature Phosphorescence from Pyridine-Substituted Triphenylamine Derivatives

10.26434/chemrxiv-2023-4k751

Posted

Feb 27, 2023

SM Bargeen Turzo, Justin Seffernick, Sergey Lyskov, Steffen Lindert

Predicting Ion Mobility Collision Cross Sections using Projection Approximation with ROSIE-PARCS Webserver

10.26434/chemrxiv-2023-4j9gl

Posted

Feb 27, 2023

Mathew Gideon, Zakari Ladan, Emmanuel Kambai Duniya, Abakeyah James Mamman, Samuel Dennis

Stimulating Antimicrobial Activity in Acetylsalicylic Acid (Aspirin) with Psidium guajava and Syzygium aromaticum Extracts against Multi-drug Resistant Salmonella Spp: A Comparative Study of Multiple Combinations.

10.26434/chemrxiv-2022-tgp4d-v4

Posted

Feb 27, 2023

Abraham Alemayehu, Macon Abernathy, Jeanet Conradie, Ritimukta Sarangi, Abhik Ghosh

Rhenium Biscorrole Sandwich Compounds: XAS Evidence for A New Coordination Motif

10.26434/chemrxiv-2023-sxp2x

Posted

Feb 27, 2023

Anika Neumann, Ole Tiemann, Helly Hansen, Christopher Paul Rüger, Ralf Zimmermann

Detailed comparison of Xenon APPI (9.6/8.4 eV), Krypton APPI (10.6/10.0 eV), APCI, and APLI (266 nm) for gas chromatography high resolution mass spectrometry of standards and complex mixtures

10.26434/chemrxiv-2023-b88n0

Posted

Feb 27, 2023

Lei Lei, Zhenyu Yang, Shaodong Zhang, Ming Li, Sanliang Ling

Water diffusion in supramolecular cages revealed by ab initio molecular dynamics simulations

10.26434/chemrxiv-2023-9n8m3

Posted

Feb 27, 2023

Mohamed A. Tammam, Mariam I. Gamal El-Din, Amira Abood, Amr El-Demerdash

Recent Advances in Discovery, Biosynthesis and Therapeutic Potentialities of Isocoumarins Derived from Fungi: A Comprehensive Update

10.26434/chemrxiv-2023-slfmk

Posted

Feb 27, 2023

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

10.26434/chemrxiv-2023-mx5dk

Posted

Feb 27, 2023

David Thompson, Johan Gielis

The Superformula and model quantum systems as tools for learning

10.26434/chemrxiv-2023-nq2p3

Posted

Feb 28, 2023

Hitoshi Nabata, Satoshi Maeda

Systematic search for thermal decomposition pathways of formic acid on anatase TiO2 (101) surface

10.26434/chemrxiv-2023-3kk16

Posted

Feb 28, 2023

Gemma Gransbury, Sophie Corner, Jon Kragskow, Peter Evans, Hing Yeung, William Blackmore, George Whitehead, Inigo Vitorica-Yrezabal, Nicholas Chilton, David Mills

AtomAccess: A predictive tool for molecular design and its application to the targeted synthesis of dysprosium single-molecule magnets

10.26434/chemrxiv-2023-28z84

Posted

Feb 28, 2023

André Korzun, Stefano Crespi, Christopher Golz, Alessandro Bismuto

Replacing the BO in BODIPY: Unlocking the Path to SBIDIPY and BIDIPY Chromophores

10.26434/chemrxiv-2023-hcls5

Posted

Feb 28, 2023

Pengcheng Qiu, Yuya Sakai, Naoki Ogiwara, Sayaka Uchida, Yuki Tamura

Direct Synthesis of Eco-friendly Construction Material from Low-quality Sand via Sol-gel Method

10.26434/chemrxiv-2023-p693m

Posted

Feb 28, 2023

Xuanheng Tan, Justin Caram

On the inadequacy of Stern-Volmer and FRET in describing quenching in binary donor-acceptor solutions

10.26434/chemrxiv-2023-qnn6v

Posted

Feb 28, 2023

James McDonagh, William Swope, David Bray, Richard Anderson, Michael Johnston

Detecting Solution Phase Behavior in Particle Simulations

10.26434/chemrxiv-2023-9lfzf

Posted

Feb 28, 2023

Kane Bastick, Allan Watson

A Pd-catalyzed organometallic-free homologation of arylboronic acids enabled by chemoselective transmetalation

10.26434/chemrxiv-2023-dqtx9

Posted

Feb 28, 2023

Daniel Sheldon, Joseph Parr, Mark Crimmin

Room Temperature Defluorination of Poly(tetrafluoro)ethylene by a Magnesium Reagent

10.26434/chemrxiv-2023-gzxl1

Posted

Feb 28, 2023

Maurice Karrenbrock, Piero Procacci, Francesco Luigi Gervasio

A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints

10.26434/chemrxiv-2023-mc1gw

Posted

Feb 28, 2023

Sebastien Lemouzy, Alienor Delavarde, Frederic Lamaty, Xavier Bantreil, Julien Pinaud, Sylvain CAILLOL

Lignin-based Bisguaiacol diisocyanate: a green route for the synthesis of biobased polyurethanes

10.26434/chemrxiv-2023-d6cbs

Posted

Feb 28, 2023

Babak Mahjour, Jillian Hoffstadt, Tim Cernak

Designing Chemical Reaction Arrays using phactor and ChatGPT

10.26434/chemrxiv-2023-2tfdv

Posted

Feb 28, 2023

Soumi Haldar, Abhishek Mitra, Matthew R. Hermes, Laura Gagliardi

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

10.26434/chemrxiv-2023-sjmtl

Posted

Feb 28, 2023

Brett Lottes, Korey Carter

Capture and Stabilization of the Hydroxyl Radical in a Uranyl Peroxide Cluster

10.26434/chemrxiv-2023-n28nb

Posted

Feb 28, 2023

Kana Orihashi, Akio Yamauchi, Saiya Fujiwara, Mizue Asada, Toshikazu Nakamura, Joseph Ka-Ho Hui, Nobuo Kimizuka, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai

Spin-Polarized Radicals with Extremely Long Spin-Lattice Relaxation Time at Room Temperature in a Metal-Organic Framework

10.26434/chemrxiv-2023-2mrsw

Posted

Feb 28, 2023

Benjamin Gross, Seojung Han, Scott Virgil, Brian Stoltz

A Convergent Total Synthesis of (+)-Ineleganolide

10.26434/chemrxiv-2023-lt9vb

Posted

Feb 28, 2023

Wenbo Yu, David J. Weber, Alexander D. MacKerell

An Integrated Covalent Drug Design Workflow using Site-Identification by Ligand Competitive Saturation

10.26434/chemrxiv-2023-sc37c

Posted

Feb 28, 2023

Giane Damas, Karl Rönnby, Henrik Pedersen, Lars Ojamäe

Thermal Decomposition of Trimethylindium and Indium Trisguanidinate Precursors for InN Growth: An Ab-Initio and Kinetic Modelling Study

10.26434/chemrxiv-2023-vphs1

Posted

Feb 28, 2023

Takechi NAKAMOTO, Shoji IGUCHI, Shimpei NANIWA, Tsunehiro TANAKA, Kentaro TERAMURA

Mg-doped SrTiO3 Photocatalyst with Ag-Co Cocatalyst for Enhanced Selective Conversion of CO2 to CO Using H2O as the Electron Donor

10.26434/chemrxiv-2023-x7zgc

Posted

Feb 28, 2023

Dávid Kovács, András Deák, György Z. Radnóczi, Zsolt E. Horváth, Attila Sulyok, Róbert Schiller, Ottó Czömpöly, Dániel Zámbó

Position of Gold Dictates the Photophysical and Photocatalytic Properties of Cu2O in Cu2O/Au Multicomponent Nanoparticles

10.26434/chemrxiv-2023-xs7p7

Posted

Feb 28, 2023

Usman Abbas, Yuxuan Zhang, Joseph Tapia, Selim Md, Jin Chen, Jian Shi, Qing Shao

Deciphering Hydrogen Bond Features to Develop Machine Learning Models for Predicting Non-ionic Deep Eutectic Solvents