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Attila G. Császár

2000 – 2009

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2007
[j7]
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  - journals/jcc/KasalovaASCC07
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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
[j6]
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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
[j5]
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  - journals/jcc/PaizsSCDS01
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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)
[j4]
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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)
[j3]
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  - journals/jcc/KlopperSTC01
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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)
2000
[j2]
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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)
[j1]
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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)