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
20802015
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
275*2010
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
922014
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
892014
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
892013
Extending quantum chemistry of bound states to electronic resonances
TC Jagau, KB Bravaya, AI Krylov
Annual review of physical chemistry 68, 2017
862017
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
782020
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
492016
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
442015
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
432014
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
412010
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
242012
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
192018
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
Electrochemical Synthesis of Biaryls via Oxidative Intramolecular Coupling of Tetra (hetero) arylborates
A Music, AN Baumann, P Spieß, A Plantefol, TC Jagau, D Didier
Journal of the American Chemical Society 142 (9), 4341-4348, 2020
132020
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
132018
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
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Articles 1–20