Archive | ChemRxiv | Cambridge Open Engage

Mathias Micheel, Kaituo Dong, Lilac Amirav, Maria Wächtler

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-rwtns

Rajat Maji, Sharath Chandra Mallojjala, Steven Wheeler

Electrostatic Interactions in Asymmetric Organocatalysis

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-cb6pc-v2

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

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2022-t92nd-v5

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

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-ksfb4

Tibor Höltzl, Máté Szalay

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-90s5n

Samuel Renaud, Rachael Mansbach

Latent Spaces for Antimicrobial Peptide Design

Posted

Feb 01, 2023

10.26434/chemrxiv-2022-m3900-v2

Nawras Abidi, Stephan Steinmann

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-3t227

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

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-v0rj6

Matthew Salazar, Harsh Srivastav, Abhishek Srivastava, Samanvaya Srivastava

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-v9kt4

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

Lithium-mediated mechanochemical cyclodehydrogenation

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-k4z34

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

Topological Isomerism in Three-Dimensional Covalent Organic Frameworks

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-vgs38

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

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-f3bc5

10.26434/chemrxiv-2023-fcgcx

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

J-Paul Douliez

Posted

Feb 01, 2023

Takuya Kodama, Nijito Mukai, Mamoru Tobisu

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-jkhx3-v2

Khoa Huynh, Karen Feilberg, Jonas Sundberg

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

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-fhn05

Laura Grose, Darren Willcox

Olefin Hydroboration catalyzed by an iron-borane complex

Posted

Feb 01, 2023

10.26434/chemrxiv-2023-nm4rh

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

Language models can identify enzymatic active sites in protein sequences

Posted

Feb 02, 2023

10.26434/chemrxiv-2021-m20gg-v3

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-5ks97

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-sjcnw

Weiyu Qian, Peter R. Schreiner, Artur Mardyukov

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-hpxg0

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-hxxkz

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-4g7qv

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2022-dkl3m-v2

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

Syntheses and structural plasticity of kratom pseudoindoxyl metabolites

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-62vzz-v2

Taylor Colburn, Dmitry Matyushov

Trapping proteins on nanopores by dielectrophoresis

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-fn54p

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-qrf85

Bill Motsch, Jasjit Kaur, Sarah Wengryniuk

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-r344r

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-63c75

10.26434/chemrxiv-2023-51dxc

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

Leandro Henríquez

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-f2fm3

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

Posted

Feb 02, 2023

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

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-1qbb5

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2022-jnn9p-v2

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-wxk36-v2

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-kwmdh-v2

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-qwhz1

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-0pw9d

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

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-xcwlm

Mitra Ashouri, Rohoullah Firouzi

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-8t69b

Giacomo Mazzotti, Denis Hartmann, Michael Booth

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

Posted

Feb 02, 2023

10.26434/chemrxiv-2023-ssv30

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-5l9m7

Han Huynh, V. Faye McNeill

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-6vc5t

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-9mbd5

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

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-0pv2d-v2

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-wbssg-v2

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2022-nz2w8-v3

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

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-mb880-v2

Gihan Panapitiya, Emily Saldanha

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-pmrfw-v2

Chia-Wei Hsu, Terra Williams, Xiang Yu

Recent Advancements and Trends in 3D Printing for Biomedical Applications

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-03c1m

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-ddcr1

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-x86xp

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

Chloride ligands on DNA-stabilized silver nanoclusters

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-m9txt

Liselle Atkin, Daniel Priebbenow

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-hx311

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-9krc2

Anuj Kumar Ray, Ankan Paul

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-05b2w

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-l77m4

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

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

Posted

Feb 03, 2023

10.26434/chemrxiv-2023-jg187

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-w7x9t

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-j4jtq-v2

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-lb827

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-kmr9g

Majid Rezaei, Sung Sakong, Axel Gross

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-6lff5

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

Plasmonic response of complex nanoparticle assemblies

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-rkqw8-v2

Gajendra Singh, Sanjeev Kumar, Ranabir Das

Decoding the assembly of Mixed and Branched heterotypic Ubiquitin chains

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-njj75

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-cj61d-v2

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-dmdcg

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-p8jq4-v2

Anna Yuchnovsky, Yaniv Shlosberg, Noam Adir, Nadav Amdursky

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-d990c-v2

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

Supramolecular Self-assembly of Engineered Polyproline Helices

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-gkwln

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-m0pkr

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

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-515dc-v2

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2022-4sgm6-v2

Maryam Kosar, Mehdi Noura, Abbas Rahdar, John Trant

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-03zwx

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-jbb0r

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-43zr4-v2

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

Anion specific adsorption of carboxymethyl cellulose on cellulose

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-c02j8

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

Posted

Feb 06, 2023

10.26434/chemrxiv-2023-tnht6

Hector Prats, Michail Stamatakis

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-f13jf

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-834fn

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-37t1l

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-x5pp8

Kai Wu, Elie Benchimol, Ananya Baksi, Guido Clever

Evolution of Multicomponent [Pd2ABCD] Cages

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-5gb4q

10.26434/chemrxiv-2023-7gsv8

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

Jianbo Li, Lichang Wang

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-fl2wp

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-cs884

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

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-szllp

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

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-tnggx

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-3dql5

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

Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-qfrc0

Chemical Education

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

Analysis of Resources Applied to Rationalize Elimination Mechanisms

Posted

Feb 07, 2023

10.26434/chemrxiv-2022-xptbc-v2

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.

Posted

Feb 07, 2023

10.26434/chemrxiv-2022-5xr00-v3

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

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-f844t

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

Interfacial Electromigration for Accelerated Reactions and Small-Volume Analysis

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-vm5bc

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-3nm93

Son Hoai Doan, Thanh Vinh Nguyen

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

Posted

Feb 07, 2023

10.26434/chemrxiv-2023-9sdkm

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-kbtf5

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-nl43g

10.26434/chemrxiv-2023-g9gbd

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

Christof Holzer

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?

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-0qfrz

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2022-hg70c-v2

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-cv3hv

Chris Jurich, Zhongyue Yang

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-1hf5q

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-0jwg5

10.26434/chemrxiv-2023-00ff9

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

Maciej Jan Szary

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-79285

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

Ryan Brady

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-4mlfq

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-hp0mt

William Blake Martin, Shane M. Parker, Valentin Rodionov

Errors in characterization and modeling undermine the report of the synthesis of γ-graphyne via alkyne metathesis

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-xl3gp-v2

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-hqk71

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-dl842

Lorraine Bhebhe, Luke Jones, Elana Super, Samuel Jones

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-9n8zn

Roope Halonen, Ivo Neefjes, Bernhard Reischl

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-zgdm3

Jordi Duran, Javier Mateos, Albert Moyano, Xavier Companyó

Catalytic Asymmetric Defluorinative Allylation of Silyl Enol Ethers

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-wxmzv

Steven Linfield, Sylwester Gawinkowski, Wojciech Nogala

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

Posted

Feb 08, 2023

10.26434/chemrxiv-2023-trx9k

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-hswx6

Jasper van de Sande, Bauke Albada

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-v2t2f

Shyam Sathyamoorthi, Harshit Joshi, Annu Thomas, Joel Mague

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-pj2fq-v3

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2022-f0fgw-v2

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

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-kplr0

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2022-khqgj-v2

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

A Stepwise Reaction Achieves Emissive, Ultra-Small Ag2ZnSnS4 Nanocrystals

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-b6g73-v2

Ismael A. Elayan, Alex Brown

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-p478k-v2

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

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-djdhz

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-439sw

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-m9259

Marcel Gausmann, Nadine Kreidt, Mathias Christmann

Gram-Scale Electrosynthesis of Protected Dehydroamino Acids

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-806l4

Organometallic Chemistry

Joseph Zurakowski, Kasey Brown, Marcus Drover

Secondary Coordination Sphere Alkylation Promotes Cyclometalation

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-vbb29

Sheryl L. Sanchez, Jonghee Yang, Mahshid Ahmadi

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-bgcg0

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-f3dwd

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

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-3ckq3

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

Guanine quantum defects in carbon nanotubes for biosensing

Posted

Feb 09, 2023

10.26434/chemrxiv-2023-7cl1d

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-b1780

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-c8h70

Sheldon Sookai, Orde Munro

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2022-8v4x2-v3

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-gcmkh

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

Rational Design of Molecular Cavity Polariton Relaxation

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-cf0t3

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

C3-Alkylation of Furfural Derivatives by Continuous Flow Homogeneous Catalysis

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-0s98h

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-tdv80

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-zfssl

Oscar Swirepik, Jordan Smith, Nicholas White

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-hpp81

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

Robotic Modules for the Programmable Chemputation of Molecules and Materials

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-1wb6b

Ruiheng Wu, Bryan Paulsen, Qing Ma, Jonathan Rivnay

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-1ddk8

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-3vrqj

Organometallic Chemistry

Koh Sugamata, Teppei Asakawa, Daisuke Hashizume, Mao Minoura

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-fvh63

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-q24pc

Takaku Yoshihara, Hiroki Shudo, Akiko Yagi, Kenichiro Itami

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-1jsp4

Gehad Ibrahim, Lemar Al Ghabra

The production of Biodiesel from Algae using flocculation and Nanoparticles

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-g84n4-v2

Kemi Osho, Kimberly Wasik, Laina Geary, Nicholas Borotto

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2022-32t1q-v4

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

Posted

Feb 10, 2023

10.26434/chemrxiv-2023-qklh1-v2

Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter

Predicting reaction barriers of hydrogen atom transfer in proteins

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-7hntk

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

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-l7rt1

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-811rl-v2

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-w994j-v3

Chemical Education

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-98wmf-v3

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-9bnjv-v2

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

Formation of HCO+ by protonation of carbon monoxide in zeolites

Posted

Feb 13, 2023

10.26434/chemrxiv-2021-lpb2g-v2

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-cx8vk

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-4hs0n

Jackson Wagner, Zishan Wu, Wei Xiong

Multimodal Nonlinear Vibrational Hyperspectral Imaging

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-6d253

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-0fqvw

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-zbqlc

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-pb9pp

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

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-mj0wm

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-b8nnx

Yujing Wen, Zhixiong Li, Yan Xiang, Daniel Reker

Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-h8905

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

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-xss45

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-2kz86

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-ghv4t

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-n1kzs

Adway Zacharias, Saiful Chowdhury

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-sx3sw

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-hspwv-v2

Katherine Graham, Charles Lawlor, Nicholas Borotto

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-w8s4n-v3

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2022-7m2br-v2

Kevin Tenny, Yet-Ming Chiang, Fikile Brushett

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-cqlkh

10.26434/chemrxiv-2023-q7b9h

Computational Strategies for Entropy Modeling in Chemical Processes

Wook Shin, Zhongyue Yang

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-3ld59

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-pzzcv

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-hfqxb

Gaurav Vishwakarma, Johannes Hachmann

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

Posted

Feb 13, 2023

10.26434/chemrxiv-2023-s8pkf

James Swift, Matthew Arran Turner, James Christopher Reynolds

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-kftwc

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

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-skt1z

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.

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-v522v

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

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-ccs66

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-gbrjb

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

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-wbztb

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-3m9mk

Koto Sekiguchi, Tsutomu Kimura

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-xbgkd

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-wx1df

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-13q43

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.

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-cgtdn

Ryusei Oketani, Koki Shiohara, Ichiro Hisaki

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-6sf4l

Ribooga Chang, Michelle Åhlén, Ocean Cheung

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-69g0g

10.26434/chemrxiv-2023-fjtf1

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

Pinku Tung, Neal Mankad

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-fghrc

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-m1pwh

jean baptiste fleury, Vladimir A Baulin

Ageing Affects the Mechanical Interaction between Microplastics and Lipid Bilayers

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-g90pm

Michael (Mike) Allen, Matthew Pearce

Continuous Hydrothermal Liquefaction of Sargassum seaweed

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-0dq9g

Haruka Machida, Kazuya Kanemoto, Haruhiko Fuwa

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-sxw2w

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

Taming non-classical carbocations to control small ring reactivity

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-zgdq8

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-pd694

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-6v632

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

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-xq148

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

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-6s3s1

Han Si, Anjun Qin, Ben Zhong Tang

Organobase-catalyzed carboxyl-yne click polymerization

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-18c24

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

Photoinduced Crystal Melting with Luminescence Evolution Based on Conformational Isomerisation

Posted

Feb 14, 2023

10.26434/chemrxiv-2022-xv8bk-v2

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-fszz8

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-72h07

10.26434/chemrxiv-2023-b0z75-v2

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

Chunlin Xu, Dong Wang

Posted

Feb 14, 2023

Diptesh Gayen, Yannik Schütze, Sebastien Groh, Joachim Dzubiella

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-k4mzz

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

Posted

Feb 14, 2023

10.26434/chemrxiv-2023-1mnz4

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-rwsck

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-nkhr1

Maximilian Seifermann, Patrick Reiser, Pascal Friederich, Pavel Levkin

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-5cp62

10.26434/chemrxiv-2023-p7hdw-v2

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

Ricardo Stefani

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2022-n0tnc-v2

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

Topology-Controlled Self-Assembly of Amphiphilic Block Copolymers

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-1vw27-v2

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2022-pbt49-v3

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-wkfrk-v2

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2022-t7vmq-v3

Shuaixin Fan, Weiping Wu, Lili Fang, Jin Zhu

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

Posted

Feb 15, 2023

10.26434/chemrxiv-2023-6jqch-v2

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2022-tsrr6-v2

Mohamad Ahmad, Raffaele Vitale, Marina Cocchi, Cyril Ruckebusch

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2022-gg4kr-v3

Harry Morgan, Anastassia Alexandrova

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2022-crwxr-v2

Lisa Boatner, Maria Palafox, Devin Schweppe, Keriann Backus

CysDB: A Human Cysteine Database based on Experimental Quantitative Chemoproteomics

Posted

Feb 16, 2023

10.26434/chemrxiv-2022-w4h3t-v2

Takehiro Matsuyama, Takafumi Yatabe, Kazuya Yamaguchi

Heterogeneously Catalyzed Decarbonylation of Thioesters by Supported Nanoparticle Catalysts

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-jn276

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

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-838d6

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-p6bg9

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

Writing the Programs of Programmable Catalysis

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-99wqg

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-p8qvx

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-5jx42

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-qb1cj

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-p40nn

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

Direct Observation of Nanoplastics in Ocean Water

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-375jp

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

Posted

Feb 16, 2023

10.26434/chemrxiv-2023-jpxkr

10.26434/chemrxiv-2023-7fx77

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

Ioan Baldea

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-8tm82

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-zsvnt

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-851h3

Anuj Sharma, Nihal Singh, Shivani Sharma

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-r4480

Seung Eun Lee, Amanda J. Carr, Raju R. Kumal, Ahmet Uysal

Monovalent Ion - Graphene Oxide Interactions are Controlled by Carboxylic Acid Groups: Sum Frequency Generation Spectroscopy Studies

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-dj4m0-v2

10.26434/chemrxiv-2022-g36d7-v2

Distillation Operations: Methods, Operational and Design Issues

Kiran Patil

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-93qzq

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-hpt9x

Amruta Mokashi, Kiran Patil, Shilpa Kodolikar

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2022-05zd1-v2

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-wsx83

10.26434/chemrxiv-2023-5d4sh

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

Marija Stojkovic

Posted

Feb 17, 2023

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

Ortho-Functionalization of Azobenzenes via Hypervalent Iodine Reagents

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-zn285

Naoki Arai, Yuga Shibuya, Shinichi Koguchi, Tetsuya Yamamoto

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-7kmj2

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-1j61f

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-g2zdc

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-q12b3

Thomas Liphardt, Thomas Sander

Fast Substructure Search in Combinatorial Library Spaces

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-ckbzd

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

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

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-wzrc9

10.26434/chemrxiv-2023-g55th

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

Ioan Baldea

Posted

Feb 17, 2023

Ryohei Hanzawa, Haruhiko Fuwa

Collective Asymmetric Total Synthesis of Cylindricines

Posted

Feb 17, 2023

10.26434/chemrxiv-2023-61f1w

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-300bk

Abhik Ghosh, Jeanet Conradie

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-2zl3c

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-rjrgg

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

Reactivity of Alloxydim: Force and Reaction Electronic flux profiles

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-zwx96

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-fmf8r-v2

Shun Nagai, Takaya Hinogami, Sensuke Ogoshi, Yoichi Hoshimoto

N-Borane-Substituted Cyclic Phosphine Imides (BCPIs)

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-qv422-v2

10.26434/chemrxiv-2022-trrg5-v3

Particle Size and Pore Size Selection on Ordered Mesoporous Silica

Tianyu Li

Posted

Feb 20, 2023

Joseph Thacker, David Bray, Patrick Warren, Richard Anderson

Can machine learning predict the phase behavior of surfactants?

Posted

Feb 20, 2023

10.26434/chemrxiv-2022-rnqlv-v2

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

Monolithically-stacked thin-film solid-state batteries

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-bf6lv

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-9nv85

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-xhcx9

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

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-gd1gl

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-l8q0t

Natchanon suviriyapaisal, Duangdao wichadakul

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-qs2w0

Matthew Hennefarth, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Linearized Pair-Density Functional Theory

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-7d0gv

Samir F. Matar, Vladimir L. Solozhenko

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-nwvl2

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

Posted

Feb 20, 2023

10.26434/chemrxiv-2023-nhlbg

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

Redesigned GAP to activate oncogenic GAP

Posted

Feb 20, 2023

10.26434/chemrxiv-2022-ttt09-v2