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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

706

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2

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Theoretical and Computational Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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

Version 1 posted 28 January 2019

774

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Theoretical and Computational Chemistry

Working Paper

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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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

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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Materials Science

Working Paper

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Matthew Kroonblawd, H. Keo Springer

Version 1 posted 15 November 2021

251

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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

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

703

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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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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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22 results in multiscale modeling in Keywords: multiscale modeling

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

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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

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

Polarizable Density Embedding for Large Biomolecular Systems

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Predicted Viscosity of Liquid HMX up to 40 GPa

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

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

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

22 results in Keywords: multiscale modeling