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Thomas Jagau
Thomas Jagau
Departement Chemie, KU Leuven
Bestätigte E-Mail-Adresse bei kuleuven.be - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
31712015
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
7762021
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
5122020
Extending quantum chemistry of bound states to electronic resonances
TC Jagau, KB Bravaya, AI Krylov
Annual review of physical chemistry 68 (1), 525-553, 2017
1562017
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
1472014
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
1372014
State‐specific multireference coupled‐cluster theory
A Köhn, M Hanauer, LA Mück, TC Jagau, J Gauss
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 176-197, 2013
1352013
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
103*2019
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
662015
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
632014
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
462020
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
452010
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
392009
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
352017
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
TC Jagau, J Gauss
The Journal of Chemical Physics 137 (4), 2012
352012
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau
Chemical Communications 58 (34), 5205-5224, 2022
312022
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
292018
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
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