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Dr. Werner Győrffy

Post-Doc in the Group of Prof. Dr. H.-J Werner

Room 8.169
Phone +49-(0)711-685 69084
Telefax +49-(0)711-685 64442
E-Mail E-Mail
Adress Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

 

Research Areas:

Analytical energy gradients

 

Publications:

  1. W. Győrffy, T. Shiozaki, G. Knizia, und H.-J. Werner.
    Analytical energy gradients for second-order multireference perturbation theory using density fitting.
    The Journal of Chemical Physics 138, 104104 (2013).

  2. T. Shiozaki, W. Győrffy, P. Celani, und H.-J. Werner.
    Extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients.
    The Journal of Chemical Physics (Comm.) 135, 081106 (2011).

  3. M. B. Hansen, P. Seidler, W. Győrffy, und O. Christiansen.
    A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions.
    The Journal of Chemical Physics 133, 114102 (2010).

  4. P. Seidler, M. B. Hansen, W. Győrffy, D. Toffoli, und O. Christiansen.
    Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.
    The Journal of Chemical Physics 132, 164105 (2010).

  5. W. Győrffy, P. Seidler, und O. Christiansen.
    Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies.
    The Journal of Chemical Physics 131, 024108 (2009).

  6. W. Győrffy, R. J. Bartlett, und J. C. Greer.
    Monte Carlo Configuration Interaction Predictions of Electronic Spectra for Ne, CH2, C2, N2, and H2O Compared to Benchmark Full Configuration Interaction Calculations.
    The Journal of Chemical Physics 129, 064103 (2008).
    Selected to appear in the Virtual Journal of Biological Physics Research, Volume 16, Issue 4, August 15, 2008.

  7. W. Győrffy, T. M. Henderson, und J. C. Greer.
    Statistical estimates of electron correlations.
    The Journal of Chemical Physics 125 ,054104 (2006).

  8. G. T. Balogh, Z. Szanto, E. Forrai, W. Győrffy, und A. Lopata.
    Use of reversed-phase liquid chromatography for determining the lipophilicity of α-aryl-N-cyclopropylnitrones.
    Journal of Pharmaceutical and Biomedical Analysis 39 ,1057 (2005).

  9. I. Ujvary, W. Győrffy, und A. Lopata.
    Fragment-based drug design using stereoisomers. A case study of analogues of the phenol group in the Bioster database
    Acta Pharmaceutica Hungarica 73(3) ,163 (2003).
    (In Hungarian with an English abstract.)

  10. G. Tasi, F. Mizukami, J. Csontos, W. Győrffy, und I. Palinko.
    Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. II.
    Journal of Mathematical Chemistry 27(3) ,191 (2000).

  11. G. Tasi, F. Mizukami, I. Palinko, J. Csontos, W. Győrffy, P. Nair, K. Maeda, M. Toba, S. Niwa, Y. Kiyozumi, und I. Kiricsi.
    Enumeration of the conformers of unbranched aliphatic alkanes.
    The Journal of Physical Chemistry A 102 , 7698 (1998).

  12. G. Hajos, G. Tasi, J. Csontos, W. Győrffy, Z. Riedl, G. Timari, und A. Messmer.
    MEP maps as useful tools for prediction of selectivity of alkylation of fused N-heteroaromatics.
    Journal of Molecular Structure: THEOCHEM 455(2-3) , 191 (1998).