2007 |
7 | EE | Veronika Kasalová,
Wesley D. Allen,
Henry F. Schaefer III,
Eszter Czinki,
Attila G. Császár:
Molecular structures of the two most stable conformers of free glycine.
Journal of Computational Chemistry 28(8): 1373-1383 (2007) |
2003 |
6 | EE | András Perczel,
Anna K. Füzéry,
Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides.
Journal of Computational Chemistry 24(10): 1157-1171 (2003) |
2001 |
5 | EE | Wim Klopper,
Claire C. M. Samson,
György Tarczay,
Attila G. Császár:
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies.
Journal of Computational Chemistry 22(13): 1306-1314 (2001) |
4 | EE | Béla Paizs,
Pedro Salvador,
Attila G. Császár,
Miquel Duran,
Sándor Suhai:
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.
Journal of Computational Chemistry 22(2): 196-207 (2001) |
3 | EE | Péter Hudáky,
Imre Jákli,
Attila G. Császár,
András Perczel:
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide.
Journal of Computational Chemistry 22(7): 732-751 (2001) |
2000 |
2 | EE | András Perczel,
Attila G. Császár:
Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
Journal of Computational Chemistry 21(10): 882-900 (2000) |
1 | EE | Imre Jákli,
András Perczel,
Ödön Farkas,
Attila G. Császár,
Carlos P. Sosa,
Imre G. Csizmadia:
Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 .
Journal of Computational Chemistry 21(8): 626-655 (2000) |