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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
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