| 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 …, 2009 | 963* | 2009 |
| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 958 | 2020 |
| 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 | 559 | 2020 |
| High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview ME Harding, J Vázquez, B Ruscic, AK Wilson, J Gauss, JF Stanton The Journal of chemical physics 128 (11), 2008 | 483 | 2008 |
| Parallel calculation of CCSD and CCSD (T) analytic first and second derivatives ME Harding, T Metzroth, J Gauss, AA Auer Journal of Chemical Theory and Computation 4 (1), 64-74, 2008 | 307 | 2008 |
| Quasi-Particle Self-Consistent GW for Molecules F Kaplan, ME Harding, C Seiler, F Weigend, F Evers, MJ van Setten Journal of chemical theory and computation 12 (6), 2528-2541, 2016 | 154 | 2016 |
| Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies B Fückel, A Köhn, ME Harding, G Diezemann, G Hinze, T Basche, ... The Journal of chemical physics 128 (7), 2008 | 111 | 2008 |
| Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods K Krause, ME Harding, W Klopper Molecular Physics 113 (13-14), 1952-1960, 2015 | 97 | 2015 |
| Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants ME Harding, M Lenhart, AA Auer, J Gauss The Journal of chemical physics 128 (24), 2008 | 93 | 2008 |
| Frequency-comb spectroscopy on pure quantum states of a single molecular ion C Chou, AL Collopy, C Kurz, Y Lin, ME Harding, PN Plessow, T Fortier, ... Science 367 (6485), 1458-1461, 2020 | 81 | 2020 |
| A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17 C Puzzarini, G Cazzoli, ME Harding, J Vazquez, J Gauss The Journal of chemical physics 131 (23), 2009 | 81 | 2009 |
| Hyperfine structure in the J= 1–0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations FFS van der Tak, HSP Müller, ME Harding, J Gauss Astronomy & Astrophysics 507 (1), 347-354, 2009 | 63 | 2009 |
| Towards highly accurate ab initio thermochemistry of larger systems: Benzene ME Harding, J Vázquez, J Gauss, JF Stanton, M Kállay The Journal of chemical physics 135 (4), 2011 | 62 | 2011 |
| The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations G Cazzoli, C Puzzarini, ME Harding, J Gauss Chemical Physics Letters 473 (1-3), 21-25, 2009 | 60 | 2009 |
| Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules J Chmela, ME Harding Molecular Physics 116 (12), 1523-1538, 2018 | 56 | 2018 |
| High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2 Carbenes J Vázquez, ME Harding, J Gauss, JF Stanton The Journal of Physical Chemistry A 113 (45), 12447-12453, 2009 | 54 | 2009 |
| The furan microsolvation blind challenge for quantum chemical methods: First steps HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ... The Journal of Chemical Physics 148 (1), 2018 | 53 | 2018 |
| Dissociation energy of the HOOO radical ME Varner, ME Harding, J Vázquez, J Gauss, JF Stanton The Journal of Physical Chemistry A 113 (42), 11238-11241, 2009 | 52 | 2009 |
| ACES2, a quantum-chemical program package for high-level calculations of energies and properties, Mainz-Austin-Budapest version JF Stanton, J Gauss, JD Watts, PG Szalay, RJ Bartlett, AA Auer, ... For the current version, see: http://www. aces2. de, 0 | 52* | |
| Electron Affinities, Well Depths, and Vibrational Spectroscopy of cis- and trans-HOCO CJ Johnson, ME Harding, BLJ Poad, JF Stanton, RE Continetti Journal of the American Chemical Society 133 (49), 19606-19609, 2011 | 49 | 2011 |
Jürgen GaussProfessor of theoretical chemistry, Johannes Gutenberg-Universität MainzVerified email at uni-mainz.de
