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Chemical Engineering and Industrial Chemistry

Working Paper

Classical Density Functional Theory as a Fast and Accurate Method for Adsorption Property Prediction of Porous Materials

Vincent Dufour-Décieux, Philipp Rehner, Johannes Schilling, Elias Moubarak, Joachim Gross, André Bardow

Version 2 posted 19 July 2024

366

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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,153

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Alexander MacKerell, Poonam Pandey

Version 1 posted 05 April 2023

314

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Theoretical and Computational Chemistry

Working Paper

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex

Version 1 posted 30 May 2022

435

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3

Citations

Catalysis

Working Paper

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Jiayan Xu, Wenbo Xie, Yulan Han, Peijun Hu

Version 1 posted 08 August 2022

312

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Agriculture and Food Chemistry

Working Paper

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Jeffrey Sanders, Mayank Misra, Thomas JL Mustard, David J. Giesen, Teng Zhang, John Shelley, Mathew D. Halls

Version 3 posted 03 July 2020

572

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Theoretical and Computational Chemistry

Working Paper

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

Yunhui Ge, Oliver Melling, Weiming Dong, Jonathan Essex, David Mobley

Version 1 posted 08 August 2022

236

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Materials Chemistry

Working Paper

Self-Diffusion of Acetonitrile in a Covalent Organic Framework: Simulation and Experiment

Lars Grunenberg, Christopher Keßler, Tiong Wei Teh, Robin Schuldt, Fabian Heck, Johannes Kästner, Joachim Groß, Niels Hansen, Bettina V. Lotsch

Version 1 posted 10 April 2024

312

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8 results in grand canonical monte carlo in Keywords: grand canonical monte carlo

Classical Density Functional Theory as a Fast and Accurate Method for Adsorption Property Prediction of Porous Materials

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of Drug Molecule Passive Permeability

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

Self-Diffusion of Acetonitrile in a Covalent Organic Framework: Simulation and Experiment

8 results in Keywords: grand canonical monte carlo