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G. Rauhut | Semantic Scholar
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Semantic Scholar profile for G. Rauhut, with 36 highly influential citations and 154 scientific research papers.
A DFT Approach - Asian Journal of Chemistry
asianjournalofchemistry.co.in
G. Rauhut and P. Pulay, J. Phys. Chem., 99, (1995); doi: j a D.N. Sathyanarayana, Vibrational Spectroscopy-Theory and Applications, ... › ...
Bücher
The Molpro quantum chemistry package - Caltech AUTHORS
authors.library.caltech.edu
von HJ Werner · · Zitiert von: 331 — Mitrushenkov, K. A. Peterson, G. Rauhut, K. R. Shamasundar,. T. B. Adler, R. D. Amos, S. J. Bennie, A. Bernhardsson, A. Berning, D. L. Cooper,. M. J. O › pdf
Chemical Modelling: Applications and Theory Volume 3 - Google Books
books.google.de
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in...
Chemical Modelling: Applications and Theory Volume 3
books.google.com
G. Rauhut, J.W. Boughton and P. Pulay, J. Chem. Phys., 1995, 103, B. Kirtman, Int. J. Quantum Chem., 1995, 55, D.E. Bernholdt and R.J. Harrison, ...
Vibrational Dynamics Of Molecules
books.google.com
J. Comput. Chem , 43(1), 6– Mátyus, E.; Fábri, C.; Szidarovszky, T.; Czakó, G.; Allen, 36 B. Schröder & G. Rauhut.
Dokumente zum Namen
Efficient calculation of vibrational angular momentum terms
onlinelibrary.wiley.com
von T Mathea · · Zitiert von: 8 — Ziegler, G. Rauhut, J. Chem. Phys , 144(11), [34] J. M. Bowman, Acc. Chem. Res ... › doi › pdf › jcc
FTMW OBSERVATION AND ANALYSIS OF THE p-H 2–AgCl ...
www.asc.ohio-state.edu
Figgen, G. Rauhut, M. Dolg, and H. Stoll. Chem. Phys., 311(2005) dK. A. Peterson and C. Puzzarini. Theor. Chem. Acc., 114(2005) › molspect › Abstracts
LI_Erfort.pdf
www.cost-molim.eu
Dr. G. Rauhut, Institute for Theoretical Chemistry,. University of Stuttgart, Pfaffenwaldring 55, D Stuttgart, Germany. To whom it may concern. › stsm_pdfs › LI_Erfort
Molpro - MQM 2022
www.mqm2022.org
T. Korona, D. A. Kreplin, Q. Ma, T. F. Miller, III, A. Mitrushchenkov, K. A. Peterson, I. Polyak,. G. Rauhut, and M. Sibaev J. Chem. Phys. › Peter_James_Knowles
Wissenschaftliche Veröffentlichungen
DFG - GEPRIS - Multikonfigurations Dirac-Hartree-Fock ...gepris.dfg.de › gepris › projekt › ergebnisse
gepris.dfg.de
... G. Rauhut, M. Dolg and H. Stoll: Energy-Consistent Pseudopotentials for Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac-Hartree-Fock Data, ...
Chemical Physics | Vol 270, Issue 1, Pages (15 July 2001)
www.sciencedirect.com
E.A. Gastilovich, V.G. Klimenko, N.V. Korol'kova, G. Rauhut. Pages : Download PDF. Article preview. Sorry, this component is empty. › issue
Vol. 11, No. 2, Feb., of Monatshefte für deutsche Sprache und...
www.jstor.org
G. Rauhut. https://www.jstor.org/stable Read Online · Download PDF. Save. Cite this Item · xml. What Prominence Is to be Assigned to the Work in ...
G. Rauhut | Institute for Theoretical Chemistry | University of ...
www.itheoc.uni-stuttgart.de
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Veröffentlichungen allgemein
Potential Energy Surfaces of Unusual Double Proton Transfer ...
link.springer.com
von G Rauhut · · Zitiert von: 1 — S. Schweiger and G. Rauhut, J. Phys. Chem. A 107, (2003). CrossRef Google Scholar. S. Schweiger, B. Hartke, and G. Rauhut, Phys. Chem. Chem. Phys. von G Rauhut · — F. Eckert, G. Rauhut, A. Katritzky, P. J. Steel, J. Am. Chem. Soc. 121, (1999) in press. Google Scholar. I. M. Takakis, P. M. Hadjimihalakis, J. Heterocycl. › chapter
Quantum Chemical Studies on Heterocyclic Rearrangements in...
link.springer.com
Quantum chemical calculations at the coupled-c…er level were used to investigate the reaction mechanism of the Boulton-Katritzky rearrangement and the ring...
Vibronic-spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin |...
link.springer.com
... V. G. Klimenko, N. V. Korol'kova, and G. Rauhut, Chem. Phys. 270, 41 (2001).CrossRefGoogle Scholar. 8. V. G. Klimenko, R. N. Nurmukhametov, S. A. Serov, ...
Artikel & Meinungen
CCCC 2003, Volume 68, Issue 2, Abstracts pp , References |...
cccc.uochb.cas.cz
... Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson and H.-J. Werner.
Publications of prof. Tim Clark, Computer Chemistry Center ...www.chemistry.nat.fau.eu › groups › clark-group
www.chemistry.nat.fau.eu
Beck, G. Rauhut and T. Clark, J. Comput. Chem. 15 (1994) (DOI: jcc )
quick question RE:Spin-orbit ECPs (Stuttgart) - NWChem
nwchemgit.github.io
— [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005). " To qoute NWChem manual: "For example, in the literature the ... › quic...
Sonstiges
G. Rauhut (grauhut3) – Profil | Pinterest
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Sieh dir an, was G. Rauhut (grauhut3) auf Pinterest entdeckt hat – die weltweit größte Ideensammlung.
Centre for Theoretical Chemistry and Physics
ctcp.massey.ac.nz
G. Rauhut, V. Barone, P. Schwerdtfeger,"Vibrational Analyses for CHFClBr and CDFClBr Based on High Level Ab Initio Calculations", J. Chem. Phys. › ...
26.1 Introduction
wild.life.nctu.edu.tw
G. Rauhut, A. El Azhary, F. Eckert, U. Schumann and H.-J. Werner, Impact of Local Approximations on MP2 Vibrational Frequencies, Spectrochimica Acta 55, 651 ( ... › manual
4 References
www.lct.jussieu.fr
QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, Phys. Chem. Chem. Phys. 3, (2001); Geometry optimization: F. Eckert, P. Pulay and H.-J. Werner, ... › node4
32.1 Introductionwww.theochem.ru.nl › node344
www.theochem.ru.nl
$[15]$ A. El Azhary, G. Rauhut, P. Pulay and H.-J. Werner, Analytical energy gradients for local second-order Møller-Plesset perturbation theory, J. Chem. Phys.
A computer graphics method for calculating and displaying the ...
doi.org
G. Rauhut, T. Clark. Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. J. Comp. › ...
Abstract - CSIRO PUBLISHING | Australian Journal of Chemistry
www.publish.csiro.au
von S Olsen · · Zitiert von: 7 — [13] A. El Azhary, G. Rauhut, P. Pulay, H.-J. Werner, J. Chem A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, ... › ...
Accurate calculation of vibrational frequencies using explicitly ...
aip.scitation.org
von G Rauhut · · Zitiert von: 189 — G. Rauhut and T. Hrenar, Chem. Phys. 346, 160 (2008). Google ScholarCrossref; 37. O. Christiansen, J. Chem. Phys. https://doi.org , ... › doi › abs
Analog quantum simulation of non-Condon effects in ...
inspirehep.net
G. Rauhut. ,. R. Berger. Mol.Phys (2010) [23]. A variational approach for calculating franck-condon factors including mode-mode anharmonic ... › literature
CSIRO PUBLISHING | Australian Journal of Chemistry
www.publish.csiro.au
Australian Journal of Chemistry - an International Journal for Chemical Science publishes research papers from all fields of chemical science.
Back Article
cjcp.ustc.edu.cn
von S Zhang · — H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, and G. Rauhut, MOLPRO: a Package of ab initio ... › reference
Efficient Calculation of Multi-dimensional Potential Energy Surfaces ...www.springerprofessional.de › efficient-calculation-of-...
www.springerprofessional.de
Zurück zum Zitat G. Rauhut, J. Chem. Phys. 121, (2004) CrossRef G. Rauhut, J. Chem. Phys. 121, (2004) CrossRef. 4. Zurück zum Zitat T. Hrenar, ...
ECTOC - Poster - Literature
www.ch.ic.ac.uk
Pickett, in: Mechanisms of Polymer Degradation and Stabilization, ed. G. Scott (Elsevier, London, 1990) p ff. G. Rauhut, A. Alex, J. Chandrasekhar and T. › literatu
Journals AZ - Scientific Research Publishing
www.scirp.org
G. Rauhut and P. Pulay, “Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields,” The Journal of Physical Chemistry, Vol. › reference
MOLPRO
pcwww.liv.ac.uk
-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, W. Györffy, D. Kats, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar ... › ~dlc › dlc
OCP and SCP - NSF PAR
par.nsf.gov
von KR Barlow · — [52] M. Neff, T. Hrenar, D. Oschetzki and G. Rauhut, J. Chem. Phys (6), (2011). [53] W. Schneider and W. Thiel, Chem. Phys. Lett. › servlets › purl
J. K. Watson, Simplification of the molecular vibration-rotation ...hal.inria.fr › html_references
hal.inria.fr
M. Neff, T. Hrenar, D. Oschetzki, and G. Rauhut, Convergence of vibrational angular momentum terms within the watson hamiltonian, J. Chem. Phys, vol.134, p.
Phosphenic isocyanate (O2PNCO): gas-phase generation ...
pubs.rsc.org
von B Zhu · — Phosphenic isocyanate (O2PNCO): gas-phase generation, characterization, and photodecomposition reactions. B. Zhu, J. Jiang, B. Lu, X. Li, X. Jiang, G. Rauhut ... von G Rauhut · · Zitiert von: 24 — G. Rauhut and T. Clark, J. Chem. Soc., Faraday Trans., 1994, 90, DOI: FT To request permission to reproduce material from this ... › articlelanding
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