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V. Szalay, and B. T. Sutcliffe, Adiabatic Jacobi
Corrections for H2+-Like Systems, J. Chem. Phys. 2007, 126,
024102. https://doi.org/10.1063/1.2406068
[PDF (168kB)]
[2] E. Czinki, A.
G. Császár,
G. Magyarfalvi, P. R. Schreiner, and W. D. Allen,
Secondary Structures of Peptides and Proteins via NMR Chemical Shielding
Anisotropy (CSA) Parameters, J. Am. Chem. Soc.
2007, 129, 1568-1577. https://doi.org/10.1021/ja065461k
[PDF (489kB)]
[3] G. Tasi and A. G. Császár,
Hartree-Fock-Limit
Energies and Structures with a Few Dozen Distributed Gaussians, Chem. Phys.
Lett. 2007, 438, 139-143. https://doi.org/10.1016/j.cplett.2007.02.056
[PDF (310 kB)]
[4] J. Demaison, A. G. Császár,
[5] V. Kasalová, W.
D. Allen, H. F. Schaefer III,
[6] I. Solt,
[7] G.
Czakó, T. Furtenbacher, P.
Barletta, A. G. Császár, V. Szalay, and B. T. Sutcliffe, Use of a Nondirect-Product Basis
for Treating Singularities in Triatomic Rotational-Vibrational Calculations,
Phys. Chem. Chem. Phys. 2007, 9,
3407-3415. https://doi.org/10.1039/B701911D
[PDF (672 kB)]
[8] E. Czinki and A.
G. Császár,
Empirical Isotropic Chemical Shift Surfaces, J. Biomol. NMR 2007, 38, 269-287. https://doi.org/10.1007/s10858-007-9161-y
[PDF(1122kB)]
[9] E. Mátyus, G. Czakó,
B. T. Sutcliffe, and A. G. Császár, Vibrational Energy Levels with Arbitrary
Potentials using the Eckart-Watson Hamiltonians and
the Discrete Variable Representation, J.
Chem. Phys. 2007, 127, 084102. https://doi.org/10.1063/1.2756518 [PDF (235 kB)]
[10] T. Furtenbacher, A.
G. Császár,
and J. Tennyson, MARVEL: Measured Active Rotational-Vibrational Energy Levels, J. Mol. Spectrosc. 2007, 245,
115-125. http://dx.doi.org/10.1016/j.jms.2007.07.005 [PDF (188 kB)]
[11] A. G.
Császár,
G. Czakó, T. Furtenbacher, and E. Mátyus, An Active Database Approach to Complete
Spectra of Small Molecules, Ann. Rep. Comp. Chem. 2007, 3,
155-176. https://doi.org/10.1016/S1574-1400(07)03009-5
[PDF (214 kB)]
[12] S. Kárpáti, R. Szalay, A.
G. Császár, K. Süvegh, and S. Nagy, Influence of Intermolecular Interactions on the Mössbauer Quadruple
Splitting of Organotin(IV) Compounds as Studied
by DFT Calculations, J. Phys. Chem. A 2007, 111, 13172-13181. https://doi.org/10.1021/jp075628b
[PDF (249 kB]