Követés
Geza Fogarasi
Geza Fogarasi
E-mail megerősítve itt: chem.elte.hu
Cím
Hivatkozott rá
Hivatkozott rá
Év
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
P Pulay, G Fogarasi, F Pang, JE Boggs
Journal of the American Chemical Society 101 (10), 2550-2560, 1979
23861979
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein …
P Pulay, G Fogarasi, G Pongor, JE Boggs, A Vargha
Journal of the American Chemical Society 105 (24), 7037-7047, 1983
17131983
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
G Fogarasi, X Zhou, PW Taylor, P Pulay
Journal of the American Chemical Society 114 (21), 8191-8201, 1992
10521992
Ab initio calculation of force fields and vibrational spectra
G Fogarasi, P Pulay
Vibrational spectra and structure 14, 125-219, 1985
5391985
Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information
P Pulay, G Fogarasi, JE Boggs
The Journal of Chemical Physics 74 (7), 3999-4014, 1981
5251981
Geometry optimization in redundant internal coordinates
P Pulay, G Fogarasi
The Journal of chemical physics 96 (4), 2856-2860, 1992
3711992
Ab initio vibrational force fields
G Fogarasi, P Pulay
Annual Review of Physical Chemistry 35 (1), 191-213, 1984
2901984
Vibrational spectra and structure
G Fogarasi, P Pulay, JR Durig
Vibrational spectra and structure 14, 125, 1985
2601985
Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
G Pongor, P Pulay, G Fogarasi, JE Boggs
Journal of the American Chemical Society 106 (10), 2765-2769, 1984
1821984
High-level electron correlation calculations on formamide and the resonance model
G Fogarasi, PG Szalay
The Journal of Physical Chemistry A 101 (7), 1400-1408, 1997
1521997
Relative stabilities of three low-energy tautomers of cytosine: a coupled cluster electron correlation study
G Fogarasi
The Journal of Physical Chemistry A 106 (7), 1381-1390, 2002
1332002
Fock matrix dynamics
P Pulay, G Fogarasi
Chemical physics letters 386 (4-6), 272-278, 2004
1052004
Ab inttio structural analysis of some saturated 3-and 4-membered rings
PN Skancke, G Fogarasi, JE Boggs
Journal of Molecular Structure 62, 259-273, 1980
991980
Ab initio prediction of vibrational spectra: A database approach
P Pulay, G Fogarasi, X Zhou, PW Taylor
Vibrational spectroscopy 1 (2), 159-165, 1990
931990
The geometry of some amides obtained from ab initio calculations
G Fogarasi, P Pulay, F Török, JE Boggs
Journal of Molecular Structure 57, 259-270, 1979
861979
Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study
G Bazsó, G Tarczay, G Fogarasi, PG Szalay
Physical Chemistry Chemical Physics 13 (15), 6799-6807, 2011
852011
Scaled quantum mechanical (SQM) force field and theoretical vibrational spectrum for benzonitrile
AG Császár, G Fogarasi
Spectrochimica Acta Part A: Molecular Spectroscopy 45 (8), 845-854, 1989
711989
The molecular structure of toluene
F Pang, JE Boggs, P Pulay, G Fogarasi
Journal of Molecular Structure 66, 281-287, 1980
691980
Prediction of vibrational spectra by the CNDO/2 force method: Part III. In-plane vibrations of benzene
G Fogarasi, P Pulay
Journal of Molecular Structure 39 (2), 275-280, 1977
671977
High-level electron correlation calculations on some tautomers of cytosine
G Fogarasi
Journal of molecular structure 413, 271-278, 1997
651997
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Cikkek 1–20