Jürgen Gauss, Ph.D., Habilitation
Affiliations: | Institut für Physikalische Chemie | U. of Mainz, Germany |
Area:
Coupled cluster theory, quantum chemistryWebsite:
http://www.tc.uni-mainz.de/Gauss.phpGoogle:
"Jürgen Gauss"Mean distance: 8.46 | S | N | B | C | P |
Parents
Sign in to add mentor| Dieter Cremer | grad student | Universität zu Köln | |
| Rodney J. Bartlett | post-doc | UF Gainesville | |
| Eric J. Heller | post-doc | University of Washington |
Children
Sign in to add trainee| Stella Stopkowicz | grad student | ||
| Lan Cheng | post-doc | 2009-2011 | Universität Mainz |
| Dipayan Datta | post-doc | 2012-2014 | Universität Mainz |
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Publications
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| Zhang C, Lipparini F, Stopkowicz S, et al. (2024) Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules. Journal of Chemical Theory and Computation |
| Nottoli T, Burger S, Stopkowicz S, et al. (2022) Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition. The Journal of Chemical Physics. 157: 084122 |
| Burger S, Lipparini F, Gauss J, et al. (2021) NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals. The Journal of Chemical Physics. 155: 074105 |
| Stoychev GL, Auer AA, Gauss J, et al. (2021) DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics. 154: 164110 |
| Eriksen JJ, Anderson TA, Deustua JE, et al. (2020) The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929 |
| Matthews DA, Cheng L, Harding ME, et al. (2020) Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of Chemical Physics. 152: 214108 |
| Asvany O, Markus CR, Salomon T, et al. (2020) High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band Journal of Molecular Structure. 1214: 128023 |
| Giesen TF, Harding ME, Gauss J, et al. (2020) Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HC5N Journal of Molecular Spectroscopy. 371: 111303 |
| Melosso M, Dore L, Gauss J, et al. (2020) Deuterium hyperfine splittings in the rotational spectrum of NH2D as revealed by Lamb-dip spectroscopy Journal of Molecular Spectroscopy. 370: 111291 |
| Eriksen JJ, Gauss J. (2019) Generalized Many-Body Expanded Full Configuration Interaction Theory. The Journal of Physical Chemistry Letters. 7910-7915 |