List of works - Andreas W Götz

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

scientific article published on 16 April 2018

A Water Dimer Shift Activates a Proton Pumping Pathway in the PR → F Transition of ba3 Cytochrome c Oxidase.

scientific article published on 8 January 2018

A Water Molecule Residing in the Fea33+···CuB2+ Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study

scientific article published on 11 June 2020

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

scientific article

Coupled transport of electrons and protons in a bacterial cytochrome c oxidase-DFT calculated properties compared to structures and spectroscopies

scientific article published on 24 November 2020

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

scientific article published on 30 September 2019

Developing a Best Practices Training Program in Cyberinfrastructure-Enabled Machine Learning Research

scientific article published on 10 September 2023

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

scientific article published on 01 June 2021

Highly Accurate Many-Body Potentials for Simulations of N<sub>2</sub>O<sub>5</sub> in Water: Benchmarks, Development, and Validation

scientific article published on 24 May 2021

Low-order many-body interactions determine the local structure of liquid water

scientific article published on 26 July 2019

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

scientific article published on 23 September 2021

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

scientific article published on 23 January 2019

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

scientific article published on 4 July 2017

NWChem: Past, present, and future

scientific article published on 01 May 2020

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

scientific article published in 2021

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

scientific article published on 03 November 2020

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.

scientific article published on 10 November 2016

Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces

scientific article published in October 2017

List of works by Andreas W Götz