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Materials Science

Review

Molecular Simulation Study of Elasticity of Fluid-Saturated Zeolites

Santiago Flores Roman, Alina Emelianova, Gennady Gor

Version 1 posted 10 December 2024

108

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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

757

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1

Citations

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

2,494

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4

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

381

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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

722

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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

531

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1

Citations

Physical Chemistry

Working Paper

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Massimo Delle Piane, Luca Pesce, Matteo Cioni, G. M. Pavan

Version 1 posted 25 March 2022

275

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Physical Chemistry

Working Paper

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Mattia Perrone, Riccardo Capelli, Charly Empereur-mot, Ali Hassanali, Giovanni M. Pavan

Version 1 posted 27 July 2023

143

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Physical Chemistry

Working Paper

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Samiran Sen, Henrique Musseli Cezar, Morten Ledum, Xinmeng Li, Michele Cascella

Version 3 posted 28 October 2024

219

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Theoretical and Computational Chemistry

Working Paper

Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

Jakob Brauer, Michael Fischer

Version 2 posted 26 February 2024

287

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Refine Search

29 results in Molecular simulations in Keywords: Molecular simulations

Molecular Simulation Study of Elasticity of Fluid-Saturated Zeolites

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

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

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

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

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

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

29 results in Keywords: Molecular simulations