• 6883 Citations
  • 32 h-Index
1972 …2015

Research output per year

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Research Output

  • 6883 Citations
  • 32 h-Index
  • 62 Article
  • 1 Letter
Article

Ab initio hartree-fock calculation of the force constants and geometry of HNF2 and H2NF

Fogarasi, G., Pulay, P., Molt, K. & Sawodny, W., Jun 1977, In : Molecular Physics. 33, 6, p. 1565-1570 6 p.

Research output: Contribution to journalArticle

40 Citations (Scopus)

Ab initio prediction of vibrational spectra: A database approach

Pulay, P., Fogarasi, G., Zhou, X. & Taylor, P. W., Dec 14 1990, In : Vibrational Spectroscopy. 1, 2, p. 159-165 7 p.

Research output: Contribution to journalArticle

70 Citations (Scopus)

Ab initio prediction of vibrational spectra: a database approach

Pulay, P., Fogarasi, G., Zhou, X. & Taylor, P. W., Dec 1 1990, In : Analytica Chimica Acta. 240, 2, p. 159-165 7 p.

Research output: Contribution to journalArticle

Ab initio quantum mechanical calculation of the nitrogen chemical-shift tensor of the imine moiety of benzylideneaniline and analogs of all-trans-retinylidenebutylimine

Hinton, J. F., Guthrie, P. L., Pulay, P., Wolinski, K. & Fogarasi, G., Jan 1992, In : Journal of Magnetic Resonance (1969). 96, 1, p. 154-158 5 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
19 Citations (Scopus)

Ab inttio structural analysis of some saturated 3- and 4-membered rings

Skancke, P. N., Fogarasi, G. & Boggs, J. E., Feb 1980, In : Journal of Molecular Structure. 62, C, p. 259-273 15 p.

Research output: Contribution to journalArticle

87 Citations (Scopus)
59 Citations (Scopus)
5 Citations (Scopus)

An ab initio study of the structure and vibrational spectra of allyl and 1,4-pentadienyl radicals

Szalay, P. G., Császár, A. G., Fogarasi, G., Karpfen, A. & Lischka, H., Jan 1 1990, In : The Journal of Chemical Physics. 93, 2, p. 1246-1256 11 p.

Research output: Contribution to journalArticle

46 Citations (Scopus)

An efficient direct method for geometry optimization of large molecules in internal coordinates

Paizs, B., Fogarasi, G. & Pulay, P., Dec 1 1998, In : Journal of Chemical Physics. 109, 16, p. 6571-6576 6 p.

Research output: Contribution to journalArticle

43 Citations (Scopus)

A priori results for molecular geometry, scaled quantum mechanical (SQM) force field, and vibrational spectra of pyridazine

Bérces, A. R., Szalay, P. G., Magdó, I., Fogarasi, G. & Pongor, G., Jan 1 1993, In : Journal of physical chemistry. 97, 7, p. 1356-1363 8 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Benchmark studies on the building blocks of DNA. 2. effect of biological environment on the electronic excitation spectrum of nucleobases

Szalay, P. G., Watson, T., Perera, A., Lotrich, V., Fogarasi, G. & Bartlett, R. J., Sep 6 2012, In : Journal of Physical Chemistry A. 116, 35, p. 8851-8860 10 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)

Building a database of force constants based on scaled ab initio (SQM) results. I. Chlorobenzenes

Zhou, X., Fogarasi, G., Liu, R. & Pulay, P., Sep 1993, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 49, 10, p. 1499-1514 16 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
3 Citations (Scopus)

Das Kraftfeld von SF4

Translated title of the contribution: The Force Field of SF4Sawodny, W., Birk, K., Fogarasi, G. & Christe, K. O., Sep 1 1980, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 35, 9, p. 1137-1142 6 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Determination of an isotope-independent puckering potential function of oxetane

Szalay, V., Bánhegyi, G. & Fogarasi, G., Nov 1987, In : Journal of Molecular Spectroscopy. 126, 1, p. 1-12 12 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Effect of nondynamical electron correlation on the geometries of conjugated π-systems

Fogarasi, G., Liu, R. & Pulay, P., Dec 1 1993, In : Journal of physical chemistry. 97, 16, p. 4036-4043 8 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)

Fock matrix dynamics

Pulay, P. & Fogarasi, G., Mar 11 2004, In : Chemical Physics Letters. 386, 4-6, p. 272-278 7 p.

Research output: Contribution to journalArticle

67 Citations (Scopus)
429 Citations (Scopus)

Force field and vibrational assignment for cyclobutane from a combination of ab initio calculations and experimental data

Bánhegyi, G., Fogarasi, G. & Pulay, P., Sep 1982, In : Journal of Molecular Structure: THEOCHEM. 89, 1-2, p. 1-13 13 p.

Research output: Contribution to journalArticle

40 Citations (Scopus)

Geometry optimization in redundant internal coordinates

Pulay, P. & Fogarasi, G., Jan 1 1992, In : The Journal of Chemical Physics. 96, 4, p. 2856-2860 5 p.

Research output: Contribution to journalArticle

260 Citations (Scopus)

High-level electron correlation calculations on formamide and the resonance model

Fogarasi, G. & Szalay, P. G., Feb 13 1997, In : Journal of Physical Chemistry A. 101, 7, p. 1400-1408 9 p.

Research output: Contribution to journalArticle

127 Citations (Scopus)

High-level electron correlation calculations on some tautomers of cytosine

Fogarasi, G., Sep 30 1997, In : Journal of Molecular Structure. 413-414, p. 271-278 8 p.

Research output: Contribution to journalArticle

60 Citations (Scopus)

Infrared dichroism of oriented crystalline films of hexamethylcyclotrisiloxane

Dobos, S., Fogarasi, G. & Castellucci, E., May 1972, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 28, 5, p. 877-887 11 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Investigation of frequency coupling in the IR spectra of 4H-pyrido(1,2a)pyrimidin-4-one derivatives

Horaváth, G., Pongor-Csákvári, M., Kiss, A. I., Fogarasi, G. & Pulay, P., 1977, In : Tetrahedron. 33, 17, p. 2293-2297 5 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Isomers of manganese tetracarbonyl hydride: A density functional study of structure and vibrational spectra

Frigyes, D. & Fogarasi, G., Dec 6 1999, In : Organometallics. 18, 25, p. 5245-5251 7 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Molecular structure of p-azoxyanisole, a mesogen, determined by gas-phase electron diffraction augmented by ab initio calculations

Kuze, N., Ebizuka, M., Fujiwara, H., Takeuchi, H., Egawa, T., Konaka, S. & Fogarasi, G., Mar 12 1998, In : Journal of Physical Chemistry A. 102, 11, p. 2080-2086 7 p.

Research output: Contribution to journalArticle

28 Citations (Scopus)

Prediction of vibrational spectra by the CNDO/2 force method. Part III. In-plane vibrations of benzene

Fogarasi, G. & Pulay, P., Jul 1977, In : Journal of Molecular Structure. 39, 2, p. 275-280 6 p.

Research output: Contribution to journalArticle

60 Citations (Scopus)

Quantum chemical calculation of force constants and vibrational spectra

Fogarasi, G. & Pulay, P., Mar 1986, In : Journal of Molecular Structure. 141, C, p. 145-152 8 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)
39 Citations (Scopus)
6 Citations (Scopus)
20 Citations (Scopus)

Reinterpretation of the UV spectrum of cytosine: Only two electronic transitions?

Tajti, A., Fogarasi, G. & Szalay, P. G., Jul 13 2009, In : ChemPhysChem. 10, 9-10, p. 1603-1606 4 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)
107 Citations (Scopus)
59 Citations (Scopus)

Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane

Mátrai, E., Császár, P., Fogarasi, G. & Gál, M., 1985, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 41, 3, p. 425-433 9 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene

Fogarasi, G., Szalay, P. G., Liescheski, P. P., Boggs, J. E. & Pulay, P., May 1987, In : Journal of Molecular Structure: THEOCHEM. 151, C, p. 341-354 14 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)

Scaled quantum mechanical (SQM) force field and vibrational assignment for styrene

Hargitai, R., Szalay, P. G., Pongor, G. & Fogarasi, G., Apr 10 1994, In : Journal of Molecular Structure: THEOCHEM. 306, 2-3, p. 293-311 19 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)

Studies on tautomerism: Benchmark quantum chemical calculations on formamide and formamidine

Fogarasi, G., Aug 20 2010, In : Journal of Molecular Structure. 978, 1-3, p. 257-262 6 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives

Pulay, P., Fogarasi, G., Pang, F. & Boggs, J. E., Jan 1 1979, In : Journal of the American Chemical Society. 101, 10, p. 2550-2560 11 p.

Research output: Contribution to journalArticle

1952 Citations (Scopus)
61 Citations (Scopus)

The Calculation of ab Initio Molecular Geometries: Efficient Optimization by Natural Internal Coordinates and Empirical Correction by Offset Forces

Fogarasi, G., Zhou, X., Taylor, P. W. & Pulay, P., Oct 1 1992, In : Journal of the American Chemical Society. 114, 21, p. 8191-8201 11 p.

Research output: Contribution to journalArticle

852 Citations (Scopus)
1 Citation (Scopus)

The general valence force field of perchloryl fluoride

Christe, K. O., Curtis, E. C., Sawodny, W., Härtner, H. & Fogarasi, G., 1981, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 37, 7, p. 549-556 8 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

The geometries of chlorobenzenes as obtained from ab initio calculations empirically corrected by offset forces

Zhou, X., Pulay, P. & Fogarasi, G., Dec 10 1992, In : Journal of Molecular Structure: THEOCHEM. 277, C, p. 147-160 14 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

The geometry of some amides obtained from ab initio calculations

Fogarasi, G., Pulay, P., Török, F. & Boggs, J. E., 1979, In : Journal of Molecular Structure. 57, C, p. 259-270 12 p.

Research output: Contribution to journalArticle

76 Citations (Scopus)

The in-plane force field of nitryl fluoride

Molt, K., Sawodny, W., Pulay, P. & Fogarasi, G., Jul 1976, In : Molecular Physics. 32, 1, p. 169-176 8 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
43 Citations (Scopus)

The molecular structure of cyclic methylsiloxanes

Oberhammer, H., Zeil, W. & Fogarasi, G., Oct 1973, In : Journal of Molecular Structure. 18, 2, p. 309-318 10 p.

Research output: Contribution to journalArticle

52 Citations (Scopus)