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Thomas Jagau
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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
30612015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6822021
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 …, 2019
514*2019
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), 2020
4642020
Extending quantum chemistry of bound states to electronic resonances
TC Jagau, KB Bravaya, AI Krylov
Annual review of physical chemistry 68, 525-553, 2017
1542017
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), 2014
1432014
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
1332014
State‐specific multireference coupled‐cluster theory
A Köhn, M Hanauer, LA Mueck, TC Jagau, J Gauss
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 176-197, 2013
1332013
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
TC Jagau, AI Krylov
The Journal of chemical physics 144 (5), 2016
672016
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
652015
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
612014
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
442020
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), 2010
442010
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
382009
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), 2017
342017
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
TC Jagau, J Gauss
The Journal of Chemical Physics 137 (4), 2012
342012
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
302018
Coupled-cluster treatment of molecular strong-field ionization
TC Jagau
The Journal of chemical physics 148 (20), 2018
282018
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
272018
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau
Chemical Communications 58 (34), 5205-5224, 2022
252022
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Articles 1–20