G. Fogarasi

发表

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

P. Pulay, G. Fogarasi, J. E. Boggs, 1983 .

Ab initio prediction of vibrational spectra: a database approach

P. Pulay, G. Fogarasi, Xue-Zhang Zhou, 1990 .

Peter Pulay, P. Pulay, G. Fogarasi, 2004 .

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

Peter Pulay, P. Pulay, G. Fogarasi, 1992 .

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

R. Bartlett, G. Fogarasi, P. Szalay, 2012, The journal of physical chemistry. A.

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

G. Fogarasi, 2010 .

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, J. E. Boggs, 1981 .

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

G. Fogarasi, P. Szalay, 2002 .

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

G. Fogarasi, G. Bánhegyi, P. Pulay, 1982 .

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

J. F. Hinton, P. Pulay, G. Fogarasi, 1992 .

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

H. Lischka, G. Fogarasi, P. Szalay, 1990 .

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

G. Fogarasi, D. Frigyes, 1999 .

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

P. Pulay, G. Fogarasi, Ruifeng Liu, 1993 .

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

G. Fogarasi, J. E. Boggs, P. N. Skancke, 1980 .

The geometry of some amides obtained from ab initio calculations

G. Fogarasi, J. E. Boggs, F. Török, 1979 .

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

G. Fogarasi, G. Pongor, I. Magdó, 1994 .

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

P. Pulay, G. Fogarasi, Ruifeng Liu, 1993 .

Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules

P. Pulay, G. Fogarasi, Xue-Zhang Zhou, 1993 .

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

G. Fogarasi, J. E. Boggs, G. Keresztury, 1992 .

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

G. Fogarasi, A. Császár, 1989 .

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

G. Fogarasi, A. Császár, 1988 .

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

G. Fogarasi, P. Szalay, G. Pongor, 1987 .

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

P. Pulay, G. Fogarasi, J. E. Boggs, 1985 .

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

G. Fogarasi, A. Balazs, 1985 .

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

G. Fogarasi, P. Császár, M. Gál, 1985 .

A complete CNDO force field for the in-plane vibrations of naphthalene

G. Fogarasi, M. Kubinyi, A. Grofcsik, 1982 .

The general valence force field of perchloryl fluoride

E. C. Curtis, G. Fogarasi, K. Christe, 1981 .

The molecular structure of toluene

G. Fogarasi, J. E. Boggs, P. Pulay, 1980 .

CNDO/2 force field and normal coordinate analysis of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole

G. Fogarasi, F. Billes, A. Grofcsik, 1979 .

Ab initio Hartree-Fock calculation of the force constants and geometry of HNF2 and H2NF

P. Pulay, G. Fogarasi, K. Molt, 1977 .

The in-plane force field of nitryl fluoride

P. Pulay, G. Fogarasi, K. Molt, 1976 .

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

G. Fogarasi, Géza Fogarasi, 2002 .

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

G. Fogarasi, P. Szalay, A. Bérces, 1993 .

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

Peter Pulay, James E. Boggs, P. Pulay, 1979 .

Geometry optimization in redundant internal coordinates

Peter Pulay, P. Pulay, G. Fogarasi, 1992 .

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

Peter Pulay, James E. Boggs, P. Pulay, 1983 .

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

P. Pulay, G. Fogarasi, Xue-Zhang Zhou, 1992 .

Vibrational spectra and conformation of cyclic methylsiloxanes

G. Fogarasi, S. Dobos, H. Hacker, 1974 .

The molecular structure of cyclic methylsiloxanes

G. Fogarasi, W. Zeil, H. Oberhammer, 1973 .

Infrared dichroism of oriented crystalline films of hexamethylcyclotrisiloxane

E. Castellucci, G. Fogarasi, S. Dobos, 1972 .

THEORETICAL PREDICTION OF VIBRATIONAL SPECTRA. 1. THE In-PLANE FORCE FIELD AND VIBRATIONAL SPECTRA OF PYRIDINE.

P. Pulay, G. Fogarasi, J. E. Boggs, 1984 .

Determination of an isotope-independent puckering potential function of oxetane

V. Szalay, G. Fogarasi, G. Bánhegyi, 1987 .

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

G. Fogarasi, G. Bánhegyi, P. Pulay, 1983 .

Quantum chemical calculation of force constants and vibrational spectra

P. Pulay, G. Fogarasi, 1986 .

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

G. Fogarasi, J. E. Boggs, A. Császár, 1989 .

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

G. Fogarasi, L. Nemes, P. G. Szalay, 1996 .

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

G. Fogarasi, P. Szalay, P. G. Szalay, 1997 .

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

P. Pulay, G. Fogarasi, P. Pulay, 1977 .

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

G. Fogarasi, P. Szalay, G. Bazsó, 2011, Physical chemistry chemical physics : PCCP.

High-level electron correlation calculations on some tautomers of cytosine

G. Fogarasi, 1997 .

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

G. Fogarasi, 2008 .

GAS-PHASE MOLECULAR STRUCTURE OF MBBA (4-METHOXYBENZYLIDENE-4'-N-BUTYLANILINE), A MESOGEN, BY ELECTRON DIFFRACTION COMBINED WITH AB INITIO CALCULATION S

G. Fogarasi, H. Takeuchi, H. Fujiwara, 1999 .

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

G. Fogarasi, H. Takeuchi, H. Fujiwara, 1998 .

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

Attila Tajti, G. Fogarasi, G za Fogarasi, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

The Use of Natural Coordinates in Molecular Geometry Optimizations

P. Pulay, G. Fogarasi, 1993 .

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

G. Fogarasi, P. Császár, G. Horváth, 1983 .

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

Peter Pulay, Béla Paizs, P. Pulay, 1998 .

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

G. Fogarasi, P. Pulay, A. Kiss, 1977 .

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

Péter G. Szalay, G. Fogarasi, P. Szalay, 1997 .

On the use of scaled quantum mechanical force fields for predicting quartic centrifugal distortion constants

G. Fogarasi, A. Császár, 1988 .

The flexibility of the cyclotrisiloxane ring as discussed in a strongly anharmonic vibrational model

G. Fogarasi, 1977 .

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

G. Fogarasi, 1997 .