| 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 | 3465 | 2015 |
| 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 | 1254 | 2021 |
| 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 | 691 | 2020 |
| 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 | 215* | 2019 |
| 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 | 190 | 2017 |
| 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 | 165 | 2014 |
| 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 | 158 | 2013 |
| 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 | 156 | 2014 |
| 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 | 76 | 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 | 70 | 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 | 70 | 2014 |
| 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 | 58 | 2020 |
| Theory of electronic resonances: fundamental aspects and recent advances TC Jagau Chemical Communications 58 (34), 5205-5224, 2022 | 54 | 2022 |
| 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 | 45 | 2010 |
| 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 | 41 | 2017 |
| Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies TC Jagau, J Gauss The Journal of Chemical Physics 137 (4), 2012 | 39 | 2012 |
| 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 | 39 | 2009 |
| 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 | 34 | 2018 |
| In search of molecular ions for optical cycling: a difficult road MV Ivanov, TC Jagau, GZ Zhu, ER Hudson, AI Krylov Physical Chemistry Chemical Physics 22 (30), 17075-17090, 2020 | 33 | 2020 |
| Coupled-cluster treatment of molecular strong-field ionization TC Jagau The Journal of chemical physics 148 (20), 2018 | 33 | 2018 |
