• 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
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Article
2015
6 Citations (Scopus)
2012

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)
2011
61 Citations (Scopus)
2010

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)
2009

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)
2008

Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study

Fogarasi, G., Jun 16 2008, In : Chemical Physics. 349, 1-3, p. 204-209 6 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)
2004

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)
2002
107 Citations (Scopus)
43 Citations (Scopus)
1999

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)
1998

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)

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)
1997

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)
20 Citations (Scopus)
25 Citations (Scopus)
1996
39 Citations (Scopus)
1994

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)

The reliability of scaled quantum mechanical (SQM) force fields at the MINDO/3 level as studied on nitrogen- heteroaromatics

Magdó, I., Pongor, G. & Fogarasi, G., Jan 14 1994, In : Journal of Molecular Structure: THEOCHEM. 303, C, p. 243-253 11 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
1993

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)

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)

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)
1992

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)

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)

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)

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)

Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine

Pongor, G., Fogarasi, G., Magdó, I., Boggs, J. E., Keresztury, G. & Ignatyev, I. S., Jan 1992, In : Spectrochimica Acta Part A: Molecular Spectroscopy. 48, 1, p. 111-119 9 p.

Research output: Contribution to journalArticle

46 Citations (Scopus)
1990

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

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)
1989
59 Citations (Scopus)
35 Citations (Scopus)
1988
32 Citations (Scopus)
1987

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)

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)
1986

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)
1985
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)

Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine

Pongor, G., Fogarasi, G., Boggs, J. E. & Pulay, P., Dec 1985, In : Journal of Molecular Spectroscopy. 114, 2, p. 445-453 9 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)
1984

Theoretical Prediction of Vibrational Spectra. 1. The In-Plane Force Field and Vibrational Spectra of Pyridine

Pongor, G., Pulay, P., Fogarasi, G. & Boggs, J. E., Oct 1984, In : Journal of the American Chemical Society. 106, 10, p. 2765-2769 5 p.

Research output: Contribution to journalArticle

129 Citations (Scopus)
1983
19 Citations (Scopus)

Theoretical equilibrium geometry, vibrational frequencies and the first electronic transition energy of HCC

Fogarasi, G., Boggs, J. E. & Pulay, P., Sep 1983, In : Molecular Physics. 50, 1, p. 139-151 13 p.

Research output: Contribution to journalArticle

36 Citations (Scopus)

Theoretical force field and vibrational spectrum of maleimide by the CNDO/2 force method

Harsányi, L., Császár, P., Fogarasi, G., Horváth, G. & Szilágyi, I., Sep 1983, In : Journal of Molecular Structure: THEOCHEM. 104, 1-2, p. 79-89 11 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
1982
5 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)
1981
429 Citations (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)
1980

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)

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)