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11 results in Authors: Andreas Goetz

Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations on NVIDIA and AMD GPUs

Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz, Jr

Version 1 posted 30 November 2022

425

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Physical Chemistry

Working Paper

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

Vinicius Wilian D. Cruzeiro, Mirza Galib, David T. Limmer, Andreas W. Goetz

Version 1 posted 28 July 2021

284

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Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Version 1 posted 21 January 2021

432

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Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

877

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Theoretical and Computational Chemistry

Working Paper

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.

Version 1 posted 24 March 2020

727

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Theoretical and Computational Chemistry

Working Paper

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani

Version 2 posted 16 July 2021

614

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Theoretical and Computational Chemistry

Working Paper

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz

Version 4 posted 22 August 2023

795

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Theoretical and Computational Chemistry

Working Paper

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 10 February 2021

528

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Citations

Biological and Medicinal Chemistry

Working Paper

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Surl-Hee Ahn, Christian Seitz, Vinicius Cruzeiro, James McCammon, Andreas Goetz

Version 1 posted 28 April 2021

462

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Physical Chemistry

Working Paper

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

Marc Riera, Eleftherios Lambros, Thuong T. Nguyen, Andreas W. Goetz, Paesani Lab

Version 1 posted 24 April 2019

628

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Citations

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11 results in Andreas Goetz in Authors: Andreas Goetz

QM/MM Simulations on NVIDIA and AMD GPUs

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

11 results in Authors: Andreas Goetz