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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

740

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1

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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

116

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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

387

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1

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Theoretical and Computational Chemistry

Working Paper

Computationally guided synthesis of carbon coated mesoporous silica materials

Nabankur Dasgupta, Qian Mao, Adri van Duin

Version 1 posted 20 November 2023

61

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Physical Chemistry

Working Paper

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

Julie Puyo, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon

Version 2 posted 27 April 2022

367

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Theoretical and Computational Chemistry

Working Paper

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Piero Gasparotto, Davide Bochicchio, Michele Ceriotti, Giovanni M. Pavan

Version 4 posted 23 December 2019

1,727

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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

515

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1

Citations

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

90

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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 1 posted 27 May 2024

42

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Physical Chemistry

Working Paper

Interfacial Ice Density Fluctuations Inform Surface Ice-philicity

Zachariah Vicars, Jeongmoon Choi, Sean Marks, Richard Remsing, Amish Patel

Version 1 posted 06 June 2024

102

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22 results in molecular simulations in Keywords: molecular simulations

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

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

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

Computationally guided synthesis of carbon coated mesoporous silica materials

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

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

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

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

Interfacial Ice Density Fluctuations Inform Surface Ice-philicity

22 results in Keywords: molecular simulations