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Theoretical and Computational Chemistry

Working Paper

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

Sourabh Kumar, Baris Demir, Lucio Colombi Ciacchi, Tim Neudecker

Version 1 posted 03 July 2023

201

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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

264

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Theoretical and Computational Chemistry

Working Paper

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, Ursula Rothlisberger, Jean-Philip Piquemal, Jógvan Magnus Haugaard Olsen

Version 1 posted 08 July 2024

101

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Materials Chemistry

Working Paper

Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries

Riccardo Alessandri, Cheng-Han Li, Sheila Keating, Khirabdhi T. Mohanty, Aaron Peng, Jodie L. Lutkenhaus, Stuart J. Rowan, Daniel P. Tabor, Juan J. de Pablo

Version 1 posted 21 March 2024

372

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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

732

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1

Citations

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

750

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2

Citations

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

897

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1

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

727

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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

162

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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

335

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25 results in Multiscale Modeling in Keywords: Multiscale Modeling

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

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

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries

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

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

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

Polarizable Density Embedding for Large Biomolecular Systems

Predicted Viscosity of Liquid HMX up to 40 GPa

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

25 results in Keywords: Multiscale Modeling