Univ.-Prof. Dr. rer. nat. Jürgen Gauss
Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz
- 06131/39-23736
- 06131/39-23768
Stanton, John F.; Gauss, Jürgen; Christiansen, Ove
Equilibrium geometries of cyclic SiC3 isomersThe journal of chemical physics. Bd. 114. H. 7. Melville, NY: AIP 2001 S. 2993 - 2995
Bak, K. L; Gauss, J.; Jorgensen, P. et al.
Equilibrium Structures from Electronic Structure CalculationsThe Journal of the Chemical Physics. Bd. The Journal of the Chemical Physics. 2001 S. 6548-6556
Ochsenfeld, Christian; Brown, Steven P.; Schnell, Ingo et al.
Structure Assignment in the Solid State by the Coupling of Quantum Chemical Calculations with NMR Experiments: A Columnar Hexabenzocoronene DerivativeJournal of the American Chemical Society. JACS. Bd. 123. H. 11. Washington, DC: American Chemical Society 2001 S. 2597 - 2606
Coriani, Sonia; Halkier, Asger; Jørgensen, Poul et al.
ARTICLES - Theoretical Methods and Algorithms - Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilitiesThe journal of chemical physics. Bd. 113. H. 5. Melville, NY: AIP 2000 S. 1688 - 1697
Bak, K.L.; Jørgensen, P.; Olsen, J. et al.
Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energiesChemical physics letters. Bd. 317. H. 1. Amsterdam: North-Holland Publ. Co. 2000 S. 116 - 122
Gauss, Jürgen; Stanton, John F.
LETTERS - The Equilibrium Structure of BenzeneThe journal of physical chemistry. Bd. 104. H. 13. Washington, DC: Soc. 2000 S. 2865 - 2868
Christiansen, Ove; Gauss, Jürgen; Schimmelpfennig, Bernd
Research Papers - Properties of Molecules - Spin-orbit coupling constants from coupled-cluster response theoryPhysical chemistry, chemical physics. PCCP ; a journal of European Chemical Societies. Bd. 2. H. 5. Cambridge: The Royal Soc. of Chemistry 2000 S. 965 - 972
Gauss, J.; Stanton, J.F.
Special Issue - In Honor of Dr Michael C Zerner - Equilibrium Structure of LiCCHInternational journal of quantum chemistry. Bd. 77. H. 1. New York, NY: Wiley 2000 S. 305 - 310
Gauss, Jürgen; Stanton, John F.
Special Issue Papers - Analytic first and second derivatives for the CCSDT-n (nPhysical chemistry, chemical physics. PCCP ; a journal of European Chemical Societies. Bd. 2. H. 10. Cambridge: The Royal Soc. of Chemistry 2000 S. 2047 - 2060
Gauss, Jürgen; Werner, Hans-Joachim
Special Issue Papers - NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approachPhysical chemistry, chemical physics. PCCP ; a journal of European Chemical Societies. Bd. 2. H. 10. Cambridge: The Royal Soc. of Chemistry 2000 S. 2083 - 2090
Bak, K.L.; Gauss, J.; Helgaker, T. et al.
The accuracy of molecular dipole moments in standard electronic structure calculationsChemical physics letters. Bd. 319. H. 5. Amsterdam: North-Holland Publ. Co. 2000 S. 563 - 568
Gauss, J.; Cremer, D.; Stanton, J. F.
The re Structure of CyclopropaneJournal of Physical Chemistry A. Bd. Journal of Physical Chemistry A. 2000 S. 1319-1324
Szalay, Péter G.; Gauss, Jürgen
Theoretical Methods and Algorithms - Spin-restricted open-shell coupled-cluster theory for excited statesThe journal of chemical physics. Bd. 112. H. 9. Melville, NY: AIP 2000 S. 4027 - 4036
Coriani, Sonia; Jørgensen, Poul; Christiansen, Ove et al.
Triple excitation effects in coupled cluster calculations of Verdet constantsChemical physics letters. Bd. 330. H. 3. Amsterdam: North-Holland Publ. Co. 2000 S. 463 - 470