Thomas Jagau
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Year
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
18482015
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package
JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay, ...
With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2010
260*2010
State‐specific multireference coupled‐cluster theory
A Koehn, M Hanauer, LA Mueck, TC Jagau, J Gauss
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 176-197, 2013
882013
A fresh look at resonances and complex absorbing potentials: Density matrix-based approach
TC Jagau, D Zuev, KB Bravaya, E Epifanovsky, AI Krylov
The journal of physical chemistry letters 5 (2), 310-315, 2014
842014
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
D Zuev, TC Jagau, KB Bravaya, E Epifanovsky, Y Shao, E Sundstrom, ...
The Journal of chemical physics 141 (2), 024102, 2014
832014
Extending quantum chemistry of bound states to electronic resonances
TC Jagau, KB Bravaya, AI Krylov
Annual review of physical chemistry 68, 2017
762017
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
TC Jagau, AI Krylov
The Journal of chemical physics 144 (5), 054113, 2016
442016
Same but Different: Dipole-Stabilized Shape Resonances in CuF and AgF
TC Jagau, DB Dao, NS Holtgrewe, AI Krylov, R Mabbs
The journal of physical chemistry letters 6 (14), 2786-2793, 2015
422015
Complex absorbing potential equation-of-motion coupled-cluster method yields smooth and internally consistent potential energy surfaces and lifetimes for molecular resonances
TC Jagau, AI Krylov
The journal of physical chemistry letters 5 (17), 3078-3085, 2014
402014
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
TC Jagau, E Prochnow, FA Evangelista, J Gauss
The Journal of chemical physics 132 (14), 144110, 2010
402010
Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 214108, 2020
322020
Crystal Growth of a New Series of Complex Niobates, LnKNaNbO5 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb): Structural Properties and Photoluminescence
IP Roof, TC Jagau, WG Zeier, MD Smith, HC zur Loye
Chemistry of Materials 21 (9), 1955-1961, 2009
322009
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
TC Jagau, J Gauss
The Journal of chemical physics 137 (4), 044116, 2012
232012
Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions
TC Jagau
The Journal of chemical physics 148 (2), 024104, 2018
182018
Linear-response theory for Mukherjee's multireference coupled-cluster method: Static and dynamic polarizabilities
TC Jagau, J Gauss
The Journal of chemical physics 137 (4), 044115, 2012
182012
Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method
TC Jagau, J Gauss
Chemical Physics 401, 73-87, 2012
172012
Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method
Z Benda, TC Jagau
The Journal of chemical physics 146 (3), 031101, 2017
152017
Crystal Growth, Structural Properties, and Photophysical Characterization of Ln4Na2K2M2O13 (M = Nb, Ta; Ln = Nd, Sm, Eu, Gd)
TC Jagau, IP Roof, MD Smith, HC zur Loye
Inorganic chemistry 48 (17), 8220-8226, 2009
132009
Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces
Z Benda, TC Jagau
The journal of physical chemistry letters 9 (24), 6978-6984, 2018
122018
Understanding processes following resonant electron attachment: Minimum-energy crossing points between anionic and neutral potential energy surfaces
Z Benda, TC Jagau
Journal of chemical theory and computation 14 (8), 4216-4223, 2018
112018
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