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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 9-10: Thermodynamics 2019 Conference
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Molecular Physics Lecture

Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)

Matthew W. Thompsona Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
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Justin B. Gilmera Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
,
Ray A. Matsumotoa Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
,
Co D. Quacha Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
,
Parashara Shamaprasada Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
,
Alexander H. Yanga Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
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Christopher R. Iacovellaa Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
,
Clare McCabea Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USAView further author information
&
Peter T. Cummingsa Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA;b Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, TN, USACorrespondence[email protected]
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Article: e1742938 | Received 03 Mar 2020, Accepted 05 Mar 2020, Published online: 08 Apr 2020

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Hamzeh Kraus, Julia Rybka, Alexandra Höltzel, Nicole Trebel, Ulrich Tallarek & Niels Hansen. (2021) PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions. Molecular Simulation 47:4, pages 306-316.
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Articles from other publishers (21)

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Alexandra L. Zheleznyakova. (2021) A versatile 3D computational model based on molecular dynamics for real-time simulation of the automatic powder filling processes. Powder Technology 381, pages 141-163.
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James P. Ewen, Hugh A. Spikes & Daniele Dini. (2021) Contributions of Molecular Dynamics Simulations to Elastohydrodynamic Lubrication. Tribology Letters 69:1.
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Peter T. Cummings, Clare MCabe, Christopher R. Iacovella, Akos Ledeczi, Eric Jankowski, Arthi Jayaraman, Jeremy C. Palmer, Edward J. Maginn, Sharon C. Glotzer, Joshua A. Anderson, J. Ilja Siepmann, Jeffrey Potoff, Ray A. Matsumoto, Justin B. Gilmer, Ryan S. DeFever, Ramanish Singh & Brad Crawford. (2021) Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework. AIChE Journal 67:3.
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