Ödön Farkas - researchr alias

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Viewing Publication 1 - 4 from 4

2003

Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theoryAndrás Perczel, Ödön Farkas, Imre Jákli, Igor A. Topol, Imre G. Csizmadia. jcc, 24(9):1026-1042, 2003. [doi]

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraintsThom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch. jcc, 24(6):760-769, 2003. [doi]

2000

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 Imre Jákli, András Perczel, Ödön Farkas, Attila G. Császár, Carlos P. Sosa, Imre G. Csizmadia. jcc, 21(8):626-655, 2000. [doi]

1996

Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfacesAndrás Perczel, Ödön Farkas, Imre G. Csizmadia. jcc, 17(7):821-834, 1996. [doi]

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