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Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2698-2705

2016

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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.3878-3888

2013

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Optimierung der Lieferfähigkeit und Feinplanung

Zeitschrift für wirtschaftlichen Fabrikbetrieb, 2022-03, Vol.117 (3), p.164-168

Kemmner, Götz-Andreas

2022

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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6539-6549

2020

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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1542-1555

2012

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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194504-194504

2016

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Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

Journal of the American Chemical Society, 2017-05, Vol.139 (20), p.7082-7088

2017

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Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241725-241725

2018

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

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7533-7541

2023

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Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units

Journal of chemical information and modeling, 2023-02, Vol.63 (3), p.711-717

2023

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Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2109-2115

2021

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Force Field for Water over Pt(111): Development, Assessment, and Comparison

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3238-3251

2018

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Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Journal of chemical theory and computation, 2012-12, Vol.8 (12), p.5092-5106

2012

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

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4315-4326

2020

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The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies

Journal of the American Chemical Society, 2014-01, Vol.136 (1), p.321-329

2014

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ReaxFF/AMBERA Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7645-7654

2020

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DFT Fea3–O/O–O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase

Inorganic chemistry, 2019-10, Vol.58 (20), p.13933-13944

2019

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Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

Journal of chemical theory and computation, 2009-12, Vol.5 (12), p.3161-3174

2009

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An extensible interface for QM/MM molecular dynamics simulations with AMBER

Journal of computational chemistry, 2014-01, Vol.35 (2), p.95-108

2014

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

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3955-3966

2021

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A Water Dimer Shift Activates a Proton Pumping Pathway in the P R → F Transition of ba 3 Cytochrome c Oxidase

Inorganic chemistry, 2018-02, Vol.57 (3), p.1048-1059

2018

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SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

Computer physics communications, 2013-02, Vol.184 (2), p.374-380

2013

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

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3931-3945

2021

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On the representation of many-body interactions in water

The Journal of chemical physics, 2015-09, Vol.143 (10), p.104102-104102

2015

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GIFT: An ImageJ macro for automated fiber diameter quantification

PloS one, 2022-10, Vol.17 (10), p.e0275528-e0275528

2022

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Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

Optimierung der Lieferfähigkeit und Feinplanung

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

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

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Force Field for Water over Pt(111): Development, Assessment, and Comparison

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

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

The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies

ReaxFF/AMBERA Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations

DFT Fea3–O/O–O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

An extensible interface for QM/MM molecular dynamics simulations with AMBER

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

A Water Dimer Shift Activates a Proton Pumping Pathway in the P R → F Transition of ba 3 Cytochrome c Oxidase

SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

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

On the representation of many-body interactions in water

GIFT: An ImageJ macro for automated fiber diameter quantification

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