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Andreas W. Götz
Researcher at University of California, San Diego
Publications - 80
Citations - 8133
Andreas W. Götz is an academic researcher from University of California, San Diego. The author has contributed to research in topics: Density functional theory & Interaction energy. The author has an hindex of 26, co-authored 74 publications receiving 6068 citations. Previous affiliations of Andreas W. Götz include San Diego Supercomputer Center & University of Erlangen-Nuremberg.
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Journal ArticleDOI
Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E2n– Oxidation Levels with n = 2, 3, or 4
Shu A. Yao,Vlad Martin-Diaconescu,Ivan Infante,Kyle M. Lancaster,Andreas W. Götz,Serena DeBeer,Serena DeBeer,John F. Berry +7 more
TL;DR: Strong computational and experimental evidence is provided, including results from a large survey of data from the Cambridge Structural Database, indicating that M2E2 compounds occur in quantized E2 oxidation states of (2 × E(2-)), E2(3-), and E2 (2-), rather than displaying a continuum of variable E-E bonding interactions.
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N2O5 at water surfaces: binding forces, charge separation, energy accommodation and atmospheric implications
Barak Hirshberg,Estefania Rossich Molina,Andreas W. Götz,Audrey Dell Hammerich,Gilbert M. Nathanson,Timothy H. Bertram,Mark A. Johnson,R. Benny Gerber,R. Benny Gerber +8 more
TL;DR: New results on the physical properties of N2O5 in water and at the surface of water, with a focus on their microscopic basis are presented, using ab initio molecular dynamics and calculations of a potential of mean force.
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ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations.
Ali Rahnamoun,Mehmet Cagri Kaymak,Madushanka Manathunga,Andreas W. Götz,Adri C. T. van Duin,Kenneth M. Merz,Hasan Metin Aktulga +6 more
TL;DR: The ability to capture local reaction events in large systems using combined ReaxFF/AMBER opens up a range of problems that can be tackled using this model to address both chemical and biological processes.
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Computational study on the anomalous fluorescence behavior of isoflavones
TL;DR: The aim of this study is to computationally and experimentally investigate the reasons for this anomalous behavior of neutral isoflavones, taking the daidzein molecule as a model compound and finding that the absence in fluorescence in aprotic solvents and the weak fluorescent in proticsolvents can be explained by a change of order of the lowest singlet states.
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Phthalic acid, a versatile building block in organic-organometallic crystal engineering
TL;DR: The role played by water molecules in the stabilization of the crystal structures in the absence of all or almost all acidic protons is discussed in this paper, where it is shown that phthalic acid is a very versatile building block in the formation of hydrogen-bonded networks and unprecedented superanionic architectures.