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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 03 May 2019

884

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1

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Materials Science

Working Paper

Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion

Jeremy Scher, Stephen Weitzner, Yue Hao, Tae Wook Heo, Stephen Castonguay, Sylvie Aubry, Susan Carroll, Matthew Kroonblawd

Version 1 posted 14 February 2023

278

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Materials Science

Working Paper

A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Matthew Kroonblawd, Paul Lafourcade, Laurence Fried, Jean-Bernard Maillet, Tommy Sewell

Version 1 posted 13 December 2023

123

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Physical Chemistry

Working Paper

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

Scott Kaiser, Zhi Yue, Yuxing Peng, Trung Nguyen, Sijia Chen, Da Teng, Gregory Voth

Version 1 posted 02 April 2024

189

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Theoretical and Computational Chemistry

Working Paper

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version 1 posted 19 June 2019

518

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Theoretical and Computational Chemistry

Working Paper

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 30 July 2019

739

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Theoretical and Computational Chemistry

Working Paper

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Charly Empereur-mot, Luca Pesce, Davide Bochicchio, Claudio Perego, Giovanni M. Pavan

Version 2 posted 08 July 2020

710

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2

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Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

682

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Physical Chemistry

Working Paper

The Structural Changes in the Signaling Mechanism of Bacteriophytochromes in Solution Revealed by a Multiscale Computational Investigation

Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci

Version 1 posted 18 January 2021

314

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Catalysis

Working Paper

Alkali Cation Effect on CO2 Electroreduction to CO: A Local Colligative Property

Seung-Jae Shin, Hansol Choi, Stefan Ringe, Da Hye Won, Chang Hyuck Choi, Hyungjun Kim

Version 2 posted 28 December 2021

1,088

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23 results in Multiscale modeling in Keywords: Multiscale modeling

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion

A New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Swarm-CG: Automatic Parametrization of Bonded Terms in Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Polarizable Density Embedding for Large Biomolecular Systems

The Structural Changes in the Signaling Mechanism of Bacteriophytochromes in Solution Revealed by a Multiscale Computational Investigation

Alkali Cation Effect on CO2 Electroreduction to CO: A Local Colligative Property

23 results in Keywords: Multiscale modeling