Search

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

Downloads

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

Downloads

Physical Chemistry

Working Paper

Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

busenur Aslanoglu, Ilya Yakavets, Vladimir Zorin, Henri-Pierre Lassalle, Francesca Ingrosso, Antonio Monari, Saron Catak

Version 2 posted 17 June 2020

703

Downloads

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

Downloads

4

Citations

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

The gallophosphate cloverite – A promising adsorbent for environmental remediation…?

Michael Fischer

Version 1 posted 16 May 2024

87

Downloads

Physical Chemistry

Working Paper

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Guilherme Duarte Ramos Matos, David Mobley

Version 1 posted 10 May 2018

752

Downloads

1

Citations

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

Downloads

Nanoscience

Working Paper

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

Giovanni Pireddu, Connie Fairchild, Samuel Niblett, Stephen J. Cox, Benjamin Rotenberg

Version 1 posted 10 October 2023

411

Downloads

1

Citations

Refine Search

28 results in Molecular Simulations in Keywords: Molecular Simulations

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

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

Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

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

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

The gallophosphate cloverite – A promising adsorbent for environmental remediation…?

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

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

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes

28 results in Keywords: Molecular Simulations