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ChemRxiv: Preprint-Publikationen

Prashanth Athri · Vidhya Murali et al.

Predicting clinical trial outcomes using drug bioactivities through graph database integration and machine learning

Yoshihisa Suzuki · Ai Ninomiya et al.

Highly Purified Glucose Isomerase Crystals Under Microgravity Conditions Grow as Fast as Those on the Ground Do

Martin Rahm · Per Hyldgaard et al.

A Density Functional Theory for the Average Electron Energy

Supratik Sen Mojumdar · Bibhu Ranjan Sarangi et al.

Lysozyme protected Cu Nano-Cluster: A Photo Switch for the Selective Sensing of Iron (Fe2+)

Sudha Rajamani · Manesh Prakash Joshi et al.

Elucidating N-acyl amino acids as a model protoamphiphilic system

Yoshihiro Nakato · Yoshiharu Mukouyama, et al.

Dynamic Self-organization in an Open Reaction Network as a Fundamental Principle for the Emergence of Life

Theodore Dibble · Pedro Castro et al.

Together, not separately, OH and O3 oxidize Hg(0) to Hg(II) in the atmosphere

Lukáš Grajciar · Andreas Erlebach et al.

Reactive Neural Network Potential for Aluminosilicate Zeolites and Water: Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU

Zhi-Jiang Jiang · Jianbo Tang et al.

Multideuteration of Nitroaromatics by Silver-Catalyzed Hydrogen-Isotope Exchange

Fabien Mercier · Thomas Yon et al.

Simultaneous determination of organophosphorus and brominated flame retardants and polychlorinated biphenyls in hair by pressurized liquid extraction and gas chromatography/tandem mass spectrometry

William J. Glover · Alexander Humeniuk et al.

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

William J. Glover · Alexander Humeniuk

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytic gradients and optimization of conical intersections in solution

Gordon Chalmers

Computational molecular modeling of Paxlovid binding

Samuel M. Blau · Daniel Barter et al.

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

John Tierney · Madeline Malfara et al.

An Organic Chemistry Honors Option Focus on 13C Chemical Shift Studies for Substituted Benzenes and 4-Substitued Pyridines: A Historical and Retrospective View of the Data

Regan Thomson · Franz Geiger et al.

Synthesis Enabled Investigations into the Acidity and Stability of Atmospherically-relevant Isoprene-derived Organosulfates

John Young · Noah McQueen et al.

The cost of direct air capture and storage: the impact of technological learning, regional diversity, and policy.

Isaac Azahel Ruiz Alvarado · Luis J. Glahn et al.

AlInP(001) surface structure and electronic properties

Yifei Zhu · Jiawei Peng et al.

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

Satoshi Maeda · Yu Harabuchi et al.

Theoretical Investigation of Knowles Hydroamination Based on Systematic Exploration of Oxidation/Reduction Pathways for Photoredox-Catalyzed Radical Process

Henrik Kristoffersen

Modeling electrochemical proton adsorption at constant potential with explicit charging

Ricardo Moreira Borges · Fernanda Neves Costa et al.

Data fusion discovery (DAFdiscovery) pipeline to aid compound annotation and bioactive compound discovery across diverse spectral data

Jared Lewis · Amardeep Kumar et al.

First and Second Sphere Interactions Accelerate Non-Native N-Alkylation Catalysis by the Thermostable, Methanol-Tolerant B12-Dependent Enzyme MtaC

Thomas Hackl · Stephanie Watermann et al.

SCORE-metabolite-ID: Semi-automatic and reliable identification of metabolites from complex mixtures by correlation of 1H NMR, MS and LC data

Dirk W. Lachenmeier · Pascal Hindelang et al.

Absence of Relevant Thermal Conversion of Cannabidiol (CBD) to Tetrahydrocannabinol (THC) in E-Cigarette Vapor and Low-THC Cannabis Smoke

Ning Yan · Hua An et al.

Demonstrating the electron-proton transfer mechanism of aqueous phase 4-nitrophenol hydrogenation on supported metal catalyst using unbiased electrochemical cells

Felipe Garcia · Gavin HUM et al.

NH-bridged Dimeric Phosphazanes: Inorganic Molecular Switches based on Anion Responsive Bifurcated to Trifurcated Hydrogen Bond Transitions

Laura Hannemose Rieger · Eibar Flores et al.

Uncertainty-aware and explainable machine learning for early prediction of battery degradation

Jeffrey Rudolf · Emma Stowell et al.

Structure-Guided Product Determination of Bacterial Type II Diterpene Synthases

Barbara Reisner · Donna Amenta et al.

Implementing an anonymized and scaffolded search at a primarily undergraduate institution

Gordon Chalmers

Dynamic docking in protein-ligand modeling

Christoph K. Winkler · Stefan Simić et al.

Strategies for Transferring Photobiocatalysis to Continuous Flow Exemplified by the Photodecarboxylation of Fatty Acids

Mario Pagliaro · Rosaria Ciriminna et al.

Grapefruit IntegroPectin isolation via spray drying and via freeze drying: a comparison

Tuck Wah Ng · Eric Shen Lin et al.

Brushed creation of liquid marbles

Patrick Gougeon · Philippe Gall

Direct Solid-State Synthesis of the Superconductor NaMo6Se8: Single-Crystal Structure, Electrical and Magnetic Properties

Mowei Zhou · Yen-Chen Liao et al.

Spatially resolved top-down proteomics of tissue sections based on a microfluidic nanodroplet sample preparation platform

Ioan Baldea

Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory

Daichi Kitagawa · Kohei Morimoto et al.

Heterogeneous Photochemical Reaction on Optical Length Scale in Photomechanical Molecular Crystals

Markus Bursch · Jan-Michael Mewes et al.

Best Practice DFT Protocols for Basic Molecular Computational Chemistry

Moran Frenkel Pinter · Kavita Matange et al.

Chemical Evolution Reimagined

Alejandro A. Franco · Franco Zanotto et al.

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

Guilherme Zepon · Jéssica Bruna Ponsoni et al.

Design of Multicomponent Alloys with C14 Laves Phase for Hydrogen Storage assisted by Computational Thermodynamic

Agnieszka Dybala-Defratyka · Agata Sowińska et al.

The Fate of Various Halogenated Organics in the Active Sites of LinB and DhaA Dehalogenases – A Combined Experimental and Computational Study

Colette Schissel · David Allen

The impact of high-emission event duration on the effectiveness of monthly, quarterly, semi-annual and annual emission measurements

Bartosz Bieszczad · Samir Z. Zard

A Radical Route to α-Substituted Enones.

Peter Kenny

Hydrogen bond donors in drug design

Jenny Yang · Andrew Cypcar et al.

Thermochemical Studies of Nickel Hydride Complexes with Cationic Ligands in Aqueous and Organic Solvents