| 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 | 2080 | 2015 |
| 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 | 92 | 2014 |
| 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 | 89 | 2014 |
| 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 | 89 | 2013 |
| Extending quantum chemistry of bound states to electronic resonances TC Jagau, KB Bravaya, AI Krylov Annual review of physical chemistry 68, 2017 | 86 | 2017 |
| 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 | 78 | 2020 |
| 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 | 49 | 2016 |
| 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 | 44 | 2015 |
| 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 | 43 | 2014 |
| 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 | 41 | 2010 |
| 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 | 32 | 2009 |
| 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 | 24 | 2012 |
| 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 | 19 | 2018 |
| 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 | 18 | 2012 |
| Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method TC Jagau, J Gauss Chemical Physics 401, 73-87, 2012 | 17 | 2012 |
| 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 | 15 | 2017 |
| 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 | 13 | 2020 |
| 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 | 13 | 2018 |
| 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 | 13 | 2009 |
