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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

877

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1

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Materials Chemistry

Working Paper

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth

Stavros Ntioudis, James Patrick Ewen, Daniele Dini, Christoffer Heath Turner

Version 2 posted 07 April 2023

279

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Physical Chemistry

Working Paper

Sensitivity of Pore Collapse Heating to the Melting Temperature and Liquid-phase Shear Viscosity of HMX

Matthew Kroonblawd, Ryan Austin

Version 1 posted 04 May 2020

520

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2

Citations

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

678

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Theoretical and Computational Chemistry

Working Paper

Predicted Viscosity of Liquid HMX up to 40 GPa

Matthew Kroonblawd, Sorin Bastea, H. Keo Springer

Version 1 posted 03 March 2023

129

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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

514

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Theoretical and Computational Chemistry

Working Paper

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Pascal Friederich, Salvador León, Jose Dario Perea, Loic Roch, Alan Aspuru-Guzik

Version 1 posted 18 March 2020

689

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1

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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

730

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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

113

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Theoretical and Computational Chemistry

Working Paper

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Matthew Kroonblawd, Anthony Yoshimura, Nir Goldman, Amitesh Maiti, James Lewicki, Andrew Saab

Version 1 posted 06 June 2022

187

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22 results in Multiscale modeling in Keywords: Multiscale modeling

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

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth

Sensitivity of Pore Collapse Heating to the Melting Temperature and Liquid-phase Shear Viscosity of HMX

Polarizable Density Embedding for Large Biomolecular Systems

Predicted Viscosity of Liquid HMX up to 40 GPa

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

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

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

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

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

22 results in Keywords: Multiscale modeling