2007

[118][1]           G. Czakó, A. G. Császár, V. Szalay, and B. T. Sutcliffe, Adiabatic Jacobi Corrections for H2+-Like Systems, J. Chem. Phys. 2007, 126, 024102.[PDF(168kB)][Citations]

[119][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.[PDF(489kB)][Citations]

[120][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.[PDF(310 kB)][Citations]

[121][4]           J. Demaison, A. G. Császár, I. Kleiner, and H. Mřllendal, Equilibrium vs. Ground-State Planarity of the CONH Linkage, J. Phys. Chem. A 2007, 111(13), 2574-2586.[PDF(133 kB)][Citations]

[122][5]           V. Kasalová, W. D. Allen, H. F. Schaefer III, E. Czinki, and A. G. Császár, Molecular Structures of the Two Most Stable Conformers of Glycine, J. Comp. Chem. 2007, 28, 1373-1383.[PDF(169 kB)][Citations]

[123][6]           I. Solt, I. Simon, A. G. Császár, and M. Fuxreiter, Electrostatic versus Nonelectrostatic Effect in DNA Sequence Discrimination by Divalent Ions Mg2+ and Mn2+, J. Phys. Chem. B 2007, 111, 6272-6279.[PDF(86 kB)][Citations]

 

[124][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.[PDF(672 kB)][Citations]

[125][8]           E. Czinki and A. G. Császár, Empirical Isotropic Chemical Shift Surfaces, J. Biomol. NMR 2007, 38(4), 269-287.[PDF(1122kB)][Citations]

[126][9]           E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, Variational Vibrational Calculations with Arbitrary Potentials using the Eckart-Watson Hamiltonians and the Discrete Variable Representation, J. Chem. Phys. 2007, 127, 084102.[PDF(235 kB)][Citations]

[127][10]         T. Furtenbacher, A. G. Császár, and J. Tennyson, MARVEL: Measured Active Rotational-Vibrational Energy Levels, J. Mol. Spectry. 2007, 245, 115-125. [PDF(188 kB)][Citations]

[128][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.[PDF(214 kB)] [Citations]

[129][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(50), 13172-13181.[PDF(249 kB][Citations]