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1

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Pulay, Peter, Fogarasi, Geza, Pang, Frank, Boggs, James E.

Journal:

Journal of the American Chemical Society

Year:

1979

Language:

english

File:

PDF, 1.29 MB

english, 1979

2

The molecular structure of toluene

Frank Pang, James E. Boggs, Péter Pulay, Géza Fogarasi

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 570 KB

english, 1980

3

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Pulay, Peter, Fogarasi, Geza, Pongor, Gabor, Boggs, James E., Vargha, Anna

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 1.29 MB

english, 1983

4

Isomers of Manganese Tetracarbonyl Hydride: A Density Functional Study of Structure and Vibrational Spectra

Frigyes, Dávid, Fogarasi, Géza

Journal:

Organometallics

Year:

1999

Language:

english

File:

PDF, 79 KB

english, 1999

5

Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases

Szalay, Péter G., Watson, Thomas, Perera, Ajith, Lotrich, Victor, Fogarasi, Géza, Bartlett, Rodney J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.47 MB

english, 2012

6

A comparative ab initio study of amides: Part I. Force fields and vibrational assignments for formamide, acetamide and N-methylformamide

Géza Fogarasi, Andás Balázs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1985

Language:

english

File:

PDF, 1.27 MB

english, 1985

7

Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations

Péter G. Szalay, Géza Fogarasi

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 524 KB

english, 1997

8

Practical aspects of the ab initio quantum chemical calculation of vibrational spectra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 18 KB

english, 1999

9

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

György Bánhegyi, Géza Fogarasi, Péter Pulay

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 907 KB

english, 1982

10

Quantum chemical coupled cluster study of the structure and spectra of the ground and first excited states of the ketenyl radical

Péter G. Szalay, Géza Fogarasi, László Nemes

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 692 KB

english, 1996

11

The in-plane force field of nitryl fluoride

Molt, Karl, Sawodny, Wolfgang, Pulay, Peter, Fogarasi, Geza

Journal:

Molecular Physics

Year:

1976

Language:

english

File:

PDF, 476 KB

english, 1976

12

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

Gábor Pongor, Géza Fogarasi, James E. Boggs, Péter Pulay

Journal:

Journal of Molecular Spectroscopy

Year:

1985

Language:

english

File:

PDF, 671 KB

english, 1985

13

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

Erzsébet Mátrai, Pál Császár, Géza Fogarasi, Miklós Gál

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1985

Language:

english

File:

PDF, 873 KB

english, 1985

14

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

Fogarasi, Geza, Zhou, Xuefeng, Taylor, Patterson W., Pulay, Peter

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.40 MB

english, 1992

15

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

Gábor Pongor, Géza Fogarasi, Ildikó Magdó, James E. Boggs, Gábor Keresztury, Igor S. Ignatyev

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1992

Language:

english

File:

PDF, 797 KB

english, 1992

16

Theoretical prediction of the vibrational spectrum geometry and scaled quantum mechanical force field for phenylacetylene

Csaszar, Attila G., Fogarasi, Geza, Boggs, James E.

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 990 KB

english, 1989

17

Reinterpretation of the UV Spectrum of Cytosine: Only Two Electronic Transitions?

Attila Tajti, Géza Fogarasi, Péter G. Szalay

Journal:

Year:

2009

Language:

english

File:

PDF, 194 KB

english, 2009

18

Recent developments in the method of SQM force fields with application to 1-methyladenine

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 1.20 MB

english, 1997

19

Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine

Pongor, Gabor, Pulay, Peter, Fogarasi, Geza, Boggs, James E.

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 750 KB

english, 1984

20

Ab initio Hartree-Fock calculation of the force constants and geometry of HNF 2 and H 2 NF

Fogarasi, Geza, Pulay, Peter, Molt, Karl, Sawodny, Wolfgang

Journal:

Molecular Physics

Year:

1977

Language:

english

File:

PDF, 369 KB

english, 1977

21

Molecular Structure of p -Azoxyanisole, a Mesogen, Determined by Gas-Phase Electron Diffraction Augmented by ab Initio Calculations

Kuze, Nobuhiko, Ebizuka, Motoi, Fujiwara, Hideo, Takeuchi, Hiroshi, Egawa, Toru, Konaka, Shigehiro, Fogarasi, Geza

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 83 KB

english, 1998

22

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

P.N. Skancke, Geza Fogarasi, James E. Boggs

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 1.40 MB

english, 1980

23

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

Richard Hargitai, Péter G. Szalay, Gábor Pongor, Géza Fogarasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 1.34 MB

english, 1994

24

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

Berces, Attila R., Szalay, Peter G., Magdo, Ildiko, Fogarasi, Geza, Pongor, Gabor

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 995 KB

english, 1993

25

The geometry of some amides obtained from ab initio calculations

Géza Fogarasi, Péter Pulay, Ferenc Török, James E. Boggs

Journal:

Journal of Molecular Structure

Year:

1979

Language:

english

File:

PDF, 828 KB

english, 1979

26

Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study

Bazsó, Gábor, Tarczay, György, Fogarasi, Géza, Szalay, Péter G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

27

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

Xuefeng Zhou, Geza Fogarasi, Ruifeng Liu, Peter Pulay

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1993

Language:

english

File:

PDF, 1.28 MB

english, 1993

28

The interaction between cytosine tautomers and water: an MP2 and coupled cluster electron correlation study

Géza Fogarasi, Péter G Szalay

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 161 KB

english, 2002

29

Ab initio prediction of vibrational spectra: A database approach

Peter Pulay, Geza Fogarasi, Xuefeng Zhou, Patterson W. Taylor

Journal:

Vibrational Spectroscopy

Year:

1990

Language:

english

File:

PDF, 600 KB

english, 1990

30

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

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 305 KB

english, 2010

31

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

Fogarasi, Géza, Boggs, James E., Pulay, Péter

Journal:

Molecular Physics

Year:

1983

Language:

english

File:

PDF, 1016 KB

english, 1983

32

High-level electron correlation calculations on some tautomers of cytosine

Journal:

Journal of Molecular Structure

Year:

1997

Language:

english

File:

PDF, 551 KB

english, 1997

33

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

Géza Fogarasi, Péter G. Szalay, Phillip P. Liescheski, James E. Boggs, Péter Pulay

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 948 KB

english, 1987

34

Scaled quantum mechanical (SQM) force field and theoretical vibrational spectrum for benzonitrile

Attila G. Császár, Géza Fogarasi

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1989

Language:

english

File:

PDF, 950 KB

english, 1989

35

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

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 504 KB

english, 2008

36

Relative Stabilities of Three Low-Energy Tautomers of Cytosine: A Coupled Cluster Electron Correlation Study

Fogarasi, Géza

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

37

Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems

Fogarasi, Geza, Liu, Ruifeng, Pulay, Peter

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 955 KB

english, 1993

38

Fock matrix dynamics

Peter Pulay, Géza Fogarasi

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 266 KB

english, 2004

39

Ab initio study of the vibrational spectrum and geometry of oxetane—I. Interpretation of the vibrational spectra

György Bánhegyi, Pétter Pulay, Géza Fogarasi

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1983

Language:

english

File:

PDF, 749 KB

english, 1983

40

High-Level Electron Correlation Calculations on Formamide and the Resonance Model

Fogarasi, Géza, Szalay, Péter G.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 166 KB

english, 1997

41

Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell

Fogarasi, Géza, Szalay, Péter G.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.26 MB

english, 2015

42

Theoretical prediction of vibrational spectra. Scaled quantum mechanical (SQM) force field for fluorobenzene

Géza Fogarasi, Attila G. Császár

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1988

Language:

english

File:

PDF, 1.04 MB

english, 1988

43

Gas-Phase Molecular Structure of MBBA (4-Methoxybenzylidene-4‘- n -butylaniline), a Mesogen, by Electron Diffraction Combined with ab Initio Calculations

Kuze, Nobuhiko, Fujiwara, Hideo, Takeuchi, Hiroshi, Egawa, Toru, Konaka, Shigehiro, Fogarasi, Geza

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 84 KB

english, 1999

44

Determination of an isotope-independent puckering potential function of oxetane

Viktor Szalay, György Bánhegyi, Géza Fogarasi

Journal:

Journal of Molecular Spectroscopy

Year:

1987

Language:

english

File:

PDF, 817 KB

english, 1987

45

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

Xuefeng Zhou, Peter Pulay, Geza Fogarasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.17 MB

english, 1992

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