| 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 | 2486 | 1979 |
| 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 | 1805 | 1983 |
| 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 | 1084 | 1992 |
| 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 | 535 | 1981 |
| Ab initio calculation of force fields and vibrational spectra G Fogarasi, P Pulay Vibrational spectra and structure 14, 125-219, 1985 | 514 | 1985 |
| Geometry optimization in redundant internal coordinates P Pulay, G Fogarasi The Journal of chemical physics 96 (4), 2856-2860, 1992 | 405 | 1992 |
| Ab initio vibrational force fields G Fogarasi, P Pulay Annual Review of Physical Chemistry 35 (1), 191-213, 1984 | 296 | 1984 |
| Vibrational spectra and structure G Fogarasi, P Pulay, JR Durig Vibrational spectra and structure 14, 125, 1985 | 265 | 1985 |
| 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 | 190 | 1984 |
| 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 | 155 | 1997 |
| 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 | 138 | 2002 |
| Fock matrix dynamics P Pulay, G Fogarasi Chemical physics letters 386 (4-6), 272-278, 2004 | 115 | 2004 |
| 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 | 98 | 1980 |
| Ab initio prediction of vibrational spectra: A database approach P Pulay, G Fogarasi, X Zhou, PW Taylor Vibrational spectroscopy 1 (2), 159-165, 1990 | 95 | 1990 |
| 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 | 92 | 2011 |
| 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 | 87 | 1979 |
| 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 | 79 | 1989 |
| The molecular structure of toluene F Pang, JE Boggs, P Pulay, G Fogarasi Journal of Molecular Structure 66, 281-287, 1980 | 74 | 1980 |
| 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 | 69 | 1977 |
| Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine G Pongor, G Fogarasi, I Magdó, JE Boggs, G Keresztury, IS Ignatyev Spectrochimica Acta Part A: Molecular Spectroscopy 48 (1), 111-119, 1992 | 67 | 1992 |
