| 1 |
VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene
Mathea T, Petrenko T, Rauhut G
Journal of Physical Chemistry A, 125(4), 990, 2021 |
| 2 |
Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues
Ziegler B, Rauhut G
Journal of Physical Chemistry A, 123(15), 3367, 2019 |
| 3 |
Anharmonic Franck-Condon Factors for the (X)over-tilde(2)B(1) <-(X)over-tilde(1)A(1) Photoionization of Ketene
Rauhut G
Journal of Physical Chemistry A, 119(41), 10264, 2015 |
| 4 |
Anharmonic Frequencies of CX2Y2 (X, Y = O, N, F, H, D) Isomers and Related Systems Obtained from Vibrational Multiconfiguration Self-Consistent Field Theory
Pfeiffer F, Rauhut G
Journal of Physical Chemistry A, 115(40), 11050, 2011 |
| 5 |
Impact of local and density fitting approximations on harmonic vibrational frequencies
Hrenar T, Rauhut G, Werner HJ
Journal of Physical Chemistry A, 110(5), 2060, 2006 |
| 6 |
Double proton transfer reactions with plateau-like transition state regions: Pyrazole-trifluoroacetic acid clusters
Schweiger S, Rauhut G
Journal of Physical Chemistry A, 110(8), 2816, 2006 |
| 7 |
Fingerprints of delocalized transition states in quantum dynamics
von Horsten HF, Rauhut G, Hartke B
Journal of Physical Chemistry A, 110(48), 13014, 2006 |
| 8 |
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
Rauhut G
Journal of Chemical Physics, 121(19), 9313, 2004 |
| 9 |
First identification of an aliphatic cis-alpha,beta-dinitroso compound: A combined experimental and quantum chemical study
Himmel HJ, Konrad S, Friedrichsen W, Rauhut G
Journal of Physical Chemistry A, 107(34), 6731, 2003 |
| 10 |
Plateau reactions: Double proton-transfer processes with structureless transition states
Schweiger S, Rauhut G
Journal of Physical Chemistry A, 107(45), 9668, 2003 |
