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G. Császár, V. Szalay, and
M. L. Senent, Ab Initio Torsional Potential
and Transition Frequencies of Acetaldehyde, J.
Chem. Phys. 2004, 120,
1203-1207. https://doi.org/10.1063/1.1633260
[PDF (90 kb)]
[2] A.
G. Császár, The Molecular Structure of
Fluorinated Cyclobutenes: A Coupled-Cluster Study, J. Phys. Chem. A 2004, 108,
2002-2007. https://doi.org/10.1021/jp036124q
[PDF (54 kb)]
[3] B. A. Flowers, P. G. Szalay,
J. Vazquéz, J. F. Stanton, M. Kállay,
J. Gauss, and A. G. Császár,
Benchmark Thermochemistry of the Hydroperoxyl
Radical, J. Phys. Chem. A 2004, 108, 3195-3199. https://doi.org/10.1021/jp037347j
[PDF (52 kb)]
[4] E. Czinki and A. G. Császár,
On NMR Isotropic Chemical Shift Surfaces of Peptide Models, J. Mol. Struct.
(THEOCHEM) (Special Issue) 2004, 675, 107-116. http://dx.doi.org/10.1016/j.theochem.2003.12.034
[PDF (1177 kb)]
[5] W. D. Allen, E. Czinki,
and A. G. Császár,
Molecular Structure of Proline, Chem. Eur. J. 2004, 10,
4512-4517. https://doi.org/10.1002/chem.200400112
[PDF (111 kb)]
[6] A.
G. Császár, Edward Teller (1908-2003) and
Theoretical Molecular Spectroscopy, Debreceni
Szemle 2004, 4, 570-581 (in
Hungarian).
[7] G. Czakó, T. Furtenbacher, A. G. Császár, and V. Szalay,
Variational Vibrational Calculations Using High-Order Anharmonic Force Fields, Mol. Phys. (Nicholas C. Handy Special
Issue) 2004, 102,
2411-2423. http://dx.doi.org/10.1080/0026897042000274991
[PDF (194 kb)]
[8] A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss,
E. F. Valeev, B. A. Flowers, J. Vazquéz,
J. F. Stanton, HEAT: High Accuracy Extrapolated Ab Initio
Thermochemistry, J. Chem. Phys. 2004, 121, 11599-11613. https://doi.org/10.1063/1.1811608
[PDF (186 kb)]