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Physical Chemistry

Working Paper

Electrostatics, Hydrogen Bonding, and Molecular Structure at Polycation and Peptide:Lipid Membrane Interfaces

Naomi Dalchand, Qiang Cui, Franz Geiger

Version 1 posted 24 October 2019

760

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Materials Science

Working Paper

Atomistic Insight into the Host-Guest Interaction of a Photo-Responsive Metal-Organic Framework

Elena Kolodzeiski, Saeed Amirjalayer

Version 1 posted 20 September 2019

424

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Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

358

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Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

467

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Inorganic Chemistry

Working Paper

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross-Linked Epoxy Network

Ketan S. Khare, Frederick R. Phelan Jr.

Version 1 posted 27 June 2019

705

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Theoretical and Computational Chemistry

Working Paper

A fast polarizable water model for atomistic simulations.

Yeyue Xiong, Saeed Izadi, Alexey Onufriev

Version 1 posted 11 March 2022

659

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Physical Chemistry

Working Paper

Role of vacancies in structural thermalization of binary and high-entropy alloys

Henrik Kristoffersen, Jack K. Pedersen, Jan Rossmeisl

Version 1 posted 13 June 2023

190

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Refine Search

7 results in atomistic simulations in Keywords: atomistic simulations

Electrostatics, Hydrogen Bonding, and Molecular Structure at Polycation and Peptide:Lipid Membrane Interfaces

Atomistic Insight into the Host-Guest Interaction of a Photo-Responsive Metal-Organic Framework

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

Integration of Atomistic Simulation with Experiment Using Time−Temperature Superposition for a Cross-Linked Epoxy Network

A fast polarizable water model for atomistic simulations.

Role of vacancies in structural thermalization of binary and high-entropy alloys

7 results in Keywords: atomistic simulations