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These are preliminary reports which have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health related behaviour, or be reported in news media as established information.

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Theoretical and Computational Chemistry

Stacked Ensemble Machine Learning for Range-Separation Parameters

Cheng-Wei Ju, Ethan French, Nadav Geva, Alexander Kohn, Zhou Lin

Theoretical and Computational Chemistry

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green

Materials Science

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Shambhu Bhandari Sharma, Ramesh Paudel, Rajendra Adhikari, Gopi Chandra Kaphle, Durga Paudyal

Organic Chemistry

Sanitize It Yourself: human-based sanitization checker against machine-generated chemical structures

Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Yamamoto

Kinetically corrected Monte Carlo-molecular dynamics simulations of solid electrolyte interphase growth

Joseph W Abbott, Felix Hanke

Additive-free selective methylation of amines with formic acid over a Pd/In2O3 catalyst

Caroline Genre, Idir Benaissa, Timothé Godou, Mathieu Pinault, Thibault Cantat

Biological and Medicinal Chemistry

Site-Specific DNA Functionalization through the Tetrazene-Forming Reaction in Ionic Liquids

Seiya Ishizawa, Munkhtuya Tumurkhuu, Elizabeth Gross, Jun Ohata

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Stefano Artin Serapian, John Crosby, Matthew P. Crump, Marc W. van der Kamp

Materials Chemistry

Synthesis and Characterization of Magnesium Vanadates as Potential Mg-ion Cathode Materials Through an Ab Initio Guided Carbothermal Reduction Approach

Jeongjae Lee, Sunita Dey, Siân Dutton, Clare Grey

Biological and Medicinal Chemistry

Drug Repurposing for Candidate SARS-CoV-2 Papain-like protease (PLpro) Inhibitors by a combined in Silico Method

Milan Sencanski, Vladimir Perovic, Jelena Milicevic, Tamara Todorovic, Radivoje Prodanovic, Veljko Veljkovic, Slobodan Paessler, Sanja Glisic

Theoretical and Computational Chemistry

Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

Ariel F. Perez-Mellor, Riccardo Spezia

Materials Science

Strain driven negative Poisson's ratio and extraordinary light-harvesting response of Penta-BCN monolayer

Shambhu Bhandari Sharma, Ramchandra Bhatta, Rajendra Adhikari, Durga Paudyal

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