Synthical | Computational Chemistry and Modeling

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Articles with tag Computational Chemistry and Modeling

Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons

23 November 2023 by Marc Garner and others at

Mainz Institute for Theoretical Physics

Theoretical and Computational Chemistry, Physical Chemistry

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

22 November 2023 by Alžbeta Kubincová and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

22 November 2023 by Hieu Huynh and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

22 November 2023 by Juan Santiago Grassano and others at

University of Florida

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Unraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitin

22 November 2023 by Candide Champion and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

22 November 2023 by Shivam Parashar and Alexander Neimark

Theoretical and Computational Chemistry, Nanoscience

Understanding the Mechanism of Urea Oxidation from First-Principles Calculations

22 November 2023 by Stephen Tatarchuk and others at

University of Waterloo

Theoretical and Computational Chemistry, Catalysis

Phase diagrams of alloys and their hydrides via on-lattice graph neural networks and limited training data

21 November 2023 by Matthew Witman and others at

Sandia National Laboratories

Theoretical and Computational Chemistry, Materials Science

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

21 November 2023 by Stefano Racioppi and others at

Chalmers University of Technology

Theoretical and Computational Chemistry, Materials Science

Unraveling the Influence of Molecular Vibrations on Electron Transport in Single-Molecule Junctions via Ab Initio Quantum Chemical Modeling

21 November 2023 by Dávid Jelenfi and others

Theoretical and Computational Chemistry, Physical Chemistry

Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations

21 November 2023 by Ennio Lavagnini and others

Theoretical and Computational Chemistry, Physical Chemistry

A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries

21 November 2023 by Evan Walter Clark Spotte-smith and others at

UC Berkeley

Theoretical and Computational Chemistry, Energy

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

20 November 2023 by Chenghan Sun and others at

UC Davis

Theoretical and Computational Chemistry, Physical Chemistry

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

20 November 2023 by Koichi Handa and others at

University of Cambridge

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Probing the role of acid site distribution on water structure in aluminosilicate zeolites: insights from molecular dynamics

20 November 2023 by Mingze Zheng and Brandon Bukowski at

Johns Hopkins University

Theoretical and Computational Chemistry, Catalysis

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

20 November 2023 by Kuntal Ghosh and others at

University of Chicago

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

20 November 2023 by Michael Fischer and Jakob Brauer at

University of Bremen

Theoretical and Computational Chemistry, Physical Chemistry

OLIVES: A Go-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field

17 November 2023 by Kasper Pedersen and others at

Aarhus University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

17 November 2023 by Yuxiang Cai and others at

University of Liverpool

Theoretical and Computational Chemistry, Physical Chemistry

Investigating the Non-Electrostatic Component of Substrate Positioning Dynamics

17 November 2023 by Yaoyukun Jiang and others at

Vanderbilt University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

17 November 2023 by Yanxing Wang and others at

University of Texas at Austin

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

17 November 2023 by Haojun Jia and others at

MIT

Theoretical and Computational Chemistry, Catalysis

Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: an AI Approach Integrating Theoretical and Experimental Data

17 November 2023 by Ray Miyazaki and others

Theoretical and Computational Chemistry, Materials Science

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

17 November 2023 by Frédéric Célerse and others at Sorbonne University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Charge Transfer Mechanism in Guanine-based Self-Assembled Monolayers on a Gold Surface

16 November 2023 by Jesús Lucia-tamudo and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

16 November 2023 by Yanxing Wang and others at

University of Texas at Austin

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Streamlining the Automated Discovery of Porous Organic Cages

16 November 2023 by Annabel Basford and others at

Imperial College London

Theoretical and Computational Chemistry, Organic Chemistry

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

16 November 2023 by Jose Rodriguez-borbon and others at Lawrence Berkeley National Laboratory

Theoretical and Computational Chemistry, Physical Chemistry

Fine-tuning ChatGPT Achieves State-of-the-Art Performance for Chemical Text Mining

16 November 2023 by Wei Zhang and others at ShanghaiTech University

Theoretical and Computational Chemistry, Organic Chemistry

Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles

15 November 2023 by Raquel Lopez-rios De Castro and others at

King's College London

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry