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Theoretical and Computational Chemistry

Working Paper

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 26 July 2019

710

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Physical Chemistry

Working Paper

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Version 1 posted 28 January 2020

526

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1

Citations

Materials Science

Working Paper

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf

Version 1 posted 27 August 2020

377

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Biological and Medicinal Chemistry

Working Paper

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

The COVID Moonshot Consortium, John Chodera, Alpha Lee, Nir London, Frank von Delft

Version 2 posted 19 October 2021

2,452

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4

Citations

Materials Chemistry

Working Paper

Molecular simulation study of all-silica zeolites for the adsorptive removal of airborne chloroethenes

Michael Fischer

Version 1 posted 13 September 2024

70

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Materials Chemistry

Working Paper

Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes

Samuel Greene, Donald Siegel

Version 2 posted 08 July 2024

210

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Physical Chemistry

Working Paper

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

Ngoc Lan Le Nguyen, Ondrej Tichacek, Pavel Jungwirth, Hector Martinez-Seara, Philip E. Mason, Elise Duboué-Dijon

Version 1 posted 12 November 2024

45

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Theoretical and Computational Chemistry

Working Paper

Correlations in charged multi-pore systems: Implications for enhancing selectivity and permeability in nanoporous membranes

Brian A Shoemaker, Omar Khalifa, Amir Haji-Akbari

Version 1 posted 29 November 2023

161

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Theoretical and Computational Chemistry

Working Paper

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Amir Haji-Akbari, Brian Shoemaker

Version 1 posted 09 October 2023

173

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Theoretical and Computational Chemistry

Working Paper

Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization

Zijun Deng, Lev Sarkisov

Version 2 posted 15 July 2024

461

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Refine Search

28 results in molecular simulations in Keywords: molecular simulations

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Molecular simulation study of all-silica zeolites for the adsorptive removal of airborne chloroethenes

Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

Correlations in charged multi-pore systems: Implications for enhancing selectivity and permeability in nanoporous membranes

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization

28 results in Keywords: molecular simulations