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A. Götz · SciRah

Researcher profile · Semantic Scholar

A. Götz

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A. Götz — researcher profile on SciRah

h-index: 33
Works: 96
Citations: 12K

Most-cited papers

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.
Romelia Salomón-Ferrer, A. Götz, D. Poole, Scott M. Le Grand +1 more
2013Journal of Chemical Theory and Computation3,146 citations
Semantic Scholar
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
A. Götz, M. Williamson, Dong Xu, D. Poole +2 more
2012Journal of Chemical Theory and Computation2,009 citations Open access
Semantic Scholar
AmberTools
David A Case, H. Aktulga, Kellon Belfon, Davide Cerutti +43 more
2023Journal of Chemical Information and Modeling1,877 citations Open access
Semantic Scholar
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations
Scott M. Le Grand, A. Götz, R. C. Walker
2013Computer Physics Communications1,035 citations
Semantic Scholar
NWChem: Past, present, and future.
E. Aprà, E. Bylaska, De W. A. Jong, N. Govind +110 more
2020Journal of Chemical Physics631 citations Open access
Semantic Scholar
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.
S. K. Reddy, Shelby C. Straight, P. Bajaj, C. H. Pham +6 more
2016Journal of Chemical Physics296 citations Open access
Semantic Scholar
Recent Developments in Amber Biomolecular Simulations
David A. Case, D. Cerutti, Vinícius Wilian D Cruzeiro, Thomas A. Darden +27 more
2025Journal of Chemical Information and Modeling238 citations Open access
Semantic Scholar
The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies.
B. Knott, Majid Haddad Momeni, M. Crowley, L. Mackenzie +5 more
2014Journal of the American Chemical Society185 citations Open access
Semantic Scholar
Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
C. Isborn, A. Götz, M. Clark, R. C. Walker +1 more
2012Journal of Chemical Theory and Computation179 citations Open access
Semantic Scholar
A high performance grid-based algorithm for computing QTAIM properties
Juan I. Rodríguez, R. F. W. Bader, P. Ayers, C. Michel +2 more
2009170 citations
Semantic Scholar
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.
T. Nguyen, Eszter Székely, G. Imbalzano, J. Behler +4 more
2018Journal of Chemical Physics166 citations Open access
Semantic Scholar
An extensible interface for QM/MM molecular dynamics simulations with AMBER
A. Götz, M. Clark, R. C. Walker
2013Journal of Computational Chemistry160 citations Open access
Semantic Scholar
Numerically stable optimized effective potential method with balanced Gaussian basis sets.
A. Hesselmann, A. Götz, F. della Sala, A. Görling
2007Journal of Chemical Physics119 citations
Semantic Scholar
Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory.
A. Götz, S. Beyhan, L. Visscher
2009Journal of Chemical Theory and Computation111 citations
Semantic Scholar
Toward Chemical Accuracy in the Description of Ion-Water Interactions through Many-Body Representations. I. Halide-Water Dimer Potential Energy Surfaces.
P. Bajaj, A. Götz, F. Paesani
2016Journal of Chemical Theory and Computation98 citations
Semantic Scholar
On the representation of many-body interactions in water.
Gregory R. Medders, A. Götz, M. Morales, P. Bajaj +1 more
2015Journal of Chemical Physics88 citations Open access
Semantic Scholar
Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy.
Sandra E Brown, A. Götz, Xiaolu Cheng, R. P. Steele +2 more
2017Journal of the American Chemical Society83 citations
Semantic Scholar
PyADF — A scripting framework for multiscale quantum chemistry
C. R. Jacob, S. Beyhan, R. Bulo, A. Gomes +4 more
2011Journal of Computational Chemistry83 citations Open access
Semantic Scholar
Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.
Marc Riera, N. Mardirossian, P. Bajaj, A. Götz +1 more
2017Journal of Chemical Physics75 citations
Semantic Scholar
Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems.
K. Park, A. Götz, R. C. Walker, F. Paesani
2012Journal of Chemical Theory and Computation61 citations
Semantic Scholar
Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.
Juan I. Rodríguez, P. Ayers, A. Götz, F. L. Castillo-Alvarado
2009Journal of Chemical Physics55 citations Open access
Semantic Scholar
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
M. Manathunga, H. Aktulga, A. Götz, K. Merz
2023Journal of Chemical Information and Modeling50 citations Open access
Semantic Scholar
The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software packages
L. Mones, Andrew Jones, A. Götz, Teodoro Laino +4 more
2014Journal of Computational Chemistry50 citations Open access
Semantic Scholar
Force Field for Water over Pt(111): Development, Assessment, and Comparison.
S. Steinmann, Rodrigo Ferreira De Morais, A. Götz, P. Fleurat-Lessard +3 more
2018Journal of Chemical Theory and Computation49 citations
Semantic Scholar
Molecular Insights into Chemical Reactions at Aqueous Aerosol Interfaces.
David T. Limmer, A. Götz, T. Bertram, G. Nathanson
2023Annual review of physical chemistry (Print)46 citations Open access
Semantic Scholar
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program.
M. Manathunga, Chi Jin, V. Cruzeiro, Yipu Miao +6 more
2021Journal of Chemical Theory and Computation45 citations Open access
Semantic Scholar
Computer-aided drug design, quantum-mechanical methods for biological problems.
M. Manathunga, A. Götz, K. Merz
2022Current Opinion in Structural Biology44 citations Open access
Semantic Scholar
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program.
M. Manathunga, Yipu Miao, D. Mu, A. Götz +1 more
2020Journal of Chemical Theory and Computation42 citations Open access
Semantic Scholar
The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory.
S. Beyhan, A. Götz, C. R. Jacob, L. Visscher
2010Journal of Chemical Physics42 citations
Semantic Scholar
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK
V. Cruzeiro, M. Manathunga, K. Merz, A. Götz
2021Journal of Chemical Information and Modeling41 citations Open access
Semantic Scholar
The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions.
Marc Riera, A. Götz, F. Paesani
2016Physical Chemistry, Chemical Physics - PCCP39 citations
Semantic Scholar
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
P. Clabaut, Benjamin Schweitzer, A. Götz, C. Michel +2 more
202237 citations Open access
Semantic Scholar
Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex
Louis Noodleman, Wen-Ge Han Du, J. Fee, A. Götz +1 more
2014Inorganic Chemistry35 citations Open access
Semantic Scholar
MB-Fit: Software infrastructure for data-driven many-body potential energy functions.
Ethan F Bull-Vulpe, Marc Riera, A. Götz, F. Paesani
2021Journal of Chemical Physics33 citations Open access
Semantic Scholar
Low-order many-body interactions determine the local structure of liquid water
Marc Riera, Eleftherios Lambros, T. Nguyen, A. Götz +1 more
2019Chemical Science33 citations Open access
Semantic Scholar
ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Ali Rahnamoun, Mehmet Cagri Kaymak, M. Manathunga, A. Götz +3 more
2020Journal of Chemical Theory and Computation32 citations Open access
Semantic Scholar
Quantum Chemistry on Graphics Processing Units
A. Götz, T. Wölfle, R. C. Walker
201029 citations
Semantic Scholar
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers.
Akhil Shajan, M. Manathunga, A. Götz, K. Merz
2023Journal of Chemical Theory and Computation24 citations Open access
Semantic Scholar
Uptake of N2O5 by aqueous aerosol unveiled using chemically accurate many-body potentials
V. Cruzeiro, M. Galib, David T. Limmer, A. Götz
2022Nature Communications23 citations Open access
Semantic Scholar
Diastereoselective Synthesis of Arene Ruthenium(II) Complexes Containing Chiral Phosphetane-Based Tethers
P. Pinto, A. Götz, G. Marconi, B. A. Hess +3 more
200623 citations
Semantic Scholar
Electronic Structure of Ni₂E₂ Complexes (E = S, Se, Te) and a Global Analysis of M₂E₂ Compounds: A Case for Quantized E₂(n-) Oxidation Levels with n = 2, 3, or 4.
Shu A. Yao, V. Martin-Diaconescu, I. Infante, K. Lancaster +3 more
2015Journal of the American Chemical Society22 citations
Semantic Scholar
Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation.
V. Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy +2 more
2021Journal of Chemical Theory and Computation19 citations Open access
Semantic Scholar
Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties
James S. M. Anderson, Juan I. Rodríguez, P. Ayers, A. Götz
2017Journal of Computational Chemistry18 citations
Semantic Scholar
Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations
Longhua Yang, Å. A. Skjevik, Wen-Ge Han Du, Louis Noodleman +2 more
2016Biochimica et Biophysica Acta17 citations Open access
Semantic Scholar
Computational study on the anomalous fluorescence behavior of isoflavones.
S. Beyhan, A. Götz, F. Ariese, L. Visscher +1 more
2011Journal of Physical Chemistry A17 citations Open access
Semantic Scholar
Phthalic acid, a versatile building block in organic-organometallic crystal engineering
D. Braga, A. Angeloni, L. Maini, A. Götz +1 more
199917 citations
Semantic Scholar
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials.
Yujun Tao, Timothy J. Giese, Solen Ekesan, Jinzhe Zeng +6 more
2024Journal of Chemical Physics16 citations
Semantic Scholar
Data for molecular dynamics simulations of B-type cytochrome c oxidase with the Amber force field
Longhua Yang, Å. A. Skjevik, Wen-Ge Han Du, Louis Noodleman +2 more
2016Data in Brief16 citations Open access
Semantic Scholar
Structural and electronic properties of the P3HT–PCBM dimer: A theoretical Study
I. Gutiérrez-González, Bertha Molina-Brito, A. Götz, F. de Landa Castillo Alvarado +1 more
201416 citations Open access
Semantic Scholar
N2O5 at water surfaces: binding forces, charge separation, energy accommodation and atmospheric implications.
B. Hirshberg, Estefania Rossich-Molina, A. Götz, A. Hammerich +4 more
2018Physical Chemistry, Chemical Physics - PCCP15 citations
Semantic Scholar

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