Dr. Dipayan Datta

Profil

Derzeitige Stellung	Professor W-1 und Äquivalente
Fachgebiet	Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
Keywords	Coupled-Cluster Theory, Open-shell Systems, Computational Spectroscopy, Strong Electron Correlation, High-performance Computing Algorithms
Auszeichnungen	2014: Max-Planck Society Research Fellowship 2012: Alexender von Humboldt Fellowship for Postdoctoral Researchers

Aktuelle Kontaktadresse

Land	USA
Ort	Athens
Universität/Institution	Ohio University
Institut/Abteilung	Department of Chemistry and Biochemistry, Clippinger Laboratories

Gastgeber*innen während der Förderung

Prof. Dr. Jürgen Gauß	Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Mainz
Beginn der ersten Förderung	01.07.2012

Programm(e)

2012	Humboldt-Forschungsstipendien-Programm für Postdocs

Publikationen (Auswahl)

2019	Dipayan Datta, Jürgen Gauss: Accurate prediction of hyperfine coupling tensors for main group elements using a unitary group based rigorously spin-adapted coupled-cluster theory. In: Journal of Chemical Theory and Computation, 2019, 1572-1592
2015	Dipayan Datta, Jürgen Gauss: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. In: The Journal of Chemical Physics, Communication, 2015, 011101-1-5
2014	Dipayan Datta, Jürgen Gauss: Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties. In: The Journal of Chemical Physics , 2014, 104102-1-12
2013	Dipayan Datta, Jürgen Gauss: A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches. In: Journal of Chemical Theory and Computation, 2013, 2639-2653