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Results: 1-20 |
Results: 20
DECOMPOSITION MODES OF DIOXIRANE, METHYLDIOXIRANE AND DIMETHYLDIOXIRANE - A CCSD(T), MR-AQCC AND DFT INVESTIGATION
Authors: CREMER D KRAKA E SZALAY PG
Citation: D. Cremer et al., DECOMPOSITION MODES OF DIOXIRANE, METHYLDIOXIRANE AND DIMETHYLDIOXIRANE - A CCSD(T), MR-AQCC AND DFT INVESTIGATION, Chemical physics letters, 292(1-2), 1998, pp. 97-109
HIGH-LEVEL ELECTRON CORRELATION CALCULATIONS ON FORMAMIDE AND THE RESONANCE MODEL
Authors: FOGARASI G SZALAY PG
Citation: G. Fogarasi et Pg. Szalay, HIGH-LEVEL ELECTRON CORRELATION CALCULATIONS ON FORMAMIDE AND THE RESONANCE MODEL, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(7), 1997, pp. 1400-1408
AB-INITIO COUPLED-CLUSTER STUDY OF (2)PI RADICALS IN-GROUND AND EXCITED-STATES - APPLICATION TO NCO AND NCS
Authors: SZALAY PG
Citation: Pg. Szalay, AB-INITIO COUPLED-CLUSTER STUDY OF (2)PI RADICALS IN-GROUND AND EXCITED-STATES - APPLICATION TO NCO AND NCS, Journal of molecular structure, 410, 1997, pp. 305-309
THE (C)OVER-TILDE(2)A(2) EXCITED-STATE OF NO2 - EVIDENCE FOR A C-S EQUILIBRIUM STRUCTURE AND A FAILURE OF SOME SPIN-RESTRICTED REFERENCE WAVE-FUNCTIONS
Authors: CRAWFORD TD STANTON JF SZALAY PG SCHAEFER HF
Citation: Td. Crawford et al., THE (C)OVER-TILDE(2)A(2) EXCITED-STATE OF NO2 - EVIDENCE FOR A C-S EQUILIBRIUM STRUCTURE AND A FAILURE OF SOME SPIN-RESTRICTED REFERENCE WAVE-FUNCTIONS, The Journal of chemical physics, 107(7), 1997, pp. 2525-2528
SPIN-RESTRICTED OPEN-SHELL COUPLED-CLUSTER THEORY
Authors: SZALAY PG GAUSS J
Citation: Pg. Szalay et J. Gauss, SPIN-RESTRICTED OPEN-SHELL COUPLED-CLUSTER THEORY, The Journal of chemical physics, 107(21), 1997, pp. 9028-9038
THEORETICAL PREDICTION OF THE SPIN-ORBIT-SPLITTING IN THE NCO, NCS, HCCO AND HCCS RADICALS
Authors: SZALAY PG BLAUDEAU JP
Citation: Pg. Szalay et Jp. Blaudeau, THEORETICAL PREDICTION OF THE SPIN-ORBIT-SPLITTING IN THE NCO, NCS, HCCO AND HCCS RADICALS, The Journal of chemical physics, 106(1), 1997, pp. 436-437
THEORETICAL PREDICTION OF THE ELECTRONIC EXCITED-STATES AND RESONANCERAMAN INTENSITIES IN FORMAMIDE FROM COUPLED-CLUSTER CALCULATIONS
Authors: SZALAY PG FOGARASI G
Citation: Pg. Szalay et G. Fogarasi, THEORETICAL PREDICTION OF THE ELECTRONIC EXCITED-STATES AND RESONANCERAMAN INTENSITIES IN FORMAMIDE FROM COUPLED-CLUSTER CALCULATIONS, Chemical physics letters, 270(5-6), 1997, pp. 406-412
STRUCTURE AND PHOTOELECTRON-SPECTRUM OF TETRAMETHYLDIARSANE
Authors: SZTARAY B SZALAY PG
Citation: B. Sztaray et Pg. Szalay, STRUCTURE AND PHOTOELECTRON-SPECTRUM OF TETRAMETHYLDIARSANE, Journal of the American Chemical Society, 119(49), 1997, pp. 11926-11932
NEW VERSIONS OF APPROXIMATELY EXTENSIVE CORRECTED MULTIREFERENCE CONFIGURATION-INTERACTION METHODS
Authors: FUSTIMOLNAR L SZALAY PG
Citation: L. Fustimolnar et Pg. Szalay, NEW VERSIONS OF APPROXIMATELY EXTENSIVE CORRECTED MULTIREFERENCE CONFIGURATION-INTERACTION METHODS, Journal of physical chemistry, 100(15), 1996, pp. 6288-6297
STRUCTURE AND SPECTRA OF THE THIOKETENYL (HCCS) RADICAL IN ITS GROUNDAND FIRST EXCITED-STATES OBTAINED BY AB-INITIO COUPLED-CLUSTER METHODS
Authors: SZALAY PG
Citation: Pg. Szalay, STRUCTURE AND SPECTRA OF THE THIOKETENYL (HCCS) RADICAL IN ITS GROUNDAND FIRST EXCITED-STATES OBTAINED BY AB-INITIO COUPLED-CLUSTER METHODS, The Journal of chemical physics, 105(7), 1996, pp. 2735-2743
ELECTRONIC STATES OF KETENE
Authors: SZALAY PG CSASZAR AG NEMES L
Citation: Pg. Szalay et al., ELECTRONIC STATES OF KETENE, The Journal of chemical physics, 105(3), 1996, pp. 1034-1045
QUANTUM-CHEMICAL COUPLED-CLUSTER STUDY OF THE STRUCTURE AND SPECTRA OF THE GROUND AND FIRST EXCITED-STATES OF THE KETENYL RADICAL
Authors: SZALAY PG FOGARASI G NEMES L
Citation: Pg. Szalay et al., QUANTUM-CHEMICAL COUPLED-CLUSTER STUDY OF THE STRUCTURE AND SPECTRA OF THE GROUND AND FIRST EXCITED-STATES OF THE KETENYL RADICAL, Chemical physics letters, 263(1-2), 1996, pp. 91-99
HIGH-QUALITY THEORETICAL POTENTIAL-ENERGY SURFACE FOR BE-2 BY USING THE MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER (MR-AQCC) METHOD AND LARGE BASIS-SETS
Authors: FUSTIMOLNAR L SZALAY PG
Citation: L. Fustimolnar et Pg. Szalay, HIGH-QUALITY THEORETICAL POTENTIAL-ENERGY SURFACE FOR BE-2 BY USING THE MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER (MR-AQCC) METHOD AND LARGE BASIS-SETS, Chemical physics letters, 258(3-4), 1996, pp. 400-408
APPROXIMATELY EXTENSIVE MODIFICATIONS OF THE MULTIREFERENCE CONFIGURATION-INTERACTION METHOD - A THEORETICAL AND PRACTICAL ANALYSIS
Authors: SZALAY PG BARTLETT RJ
Citation: Pg. Szalay et Rj. Bartlett, APPROXIMATELY EXTENSIVE MODIFICATIONS OF THE MULTIREFERENCE CONFIGURATION-INTERACTION METHOD - A THEORETICAL AND PRACTICAL ANALYSIS, The Journal of chemical physics, 103(9), 1995, pp. 3600-3612
ALTERNATIVE ANSATZ IN SINGLE REFERENCE COUPLED-CLUSTER THEORY .3. A CRITICAL ANALYSIS OF DIFFERENT METHODS
Authors: SZALAY PG NOOIJEN M BARTLETT RJ
Citation: Pg. Szalay et al., ALTERNATIVE ANSATZ IN SINGLE REFERENCE COUPLED-CLUSTER THEORY .3. A CRITICAL ANALYSIS OF DIFFERENT METHODS, The Journal of chemical physics, 103(1), 1995, pp. 281-298
ANALYTIC ENERGY DERIVATIVES FOR COUPLED-CLUSTER METHODS DESCRIBING EXCITED-STATES - GENERAL FORMULAS AND COMPARISON OF COMPUTATIONAL COSTS
Authors: SZALAY PG
Citation: Pg. Szalay, ANALYTIC ENERGY DERIVATIVES FOR COUPLED-CLUSTER METHODS DESCRIBING EXCITED-STATES - GENERAL FORMULAS AND COMPARISON OF COMPUTATIONAL COSTS, International journal of quantum chemistry, 55(2), 1995, pp. 151-163
SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD AND VIBRATIONAL ASSIGNMENT FOR STYRENE
Authors: HARGITAI R SZALAY PG PONGOR G FOGARASI G
Citation: R. Hargitai et al., SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD AND VIBRATIONAL ASSIGNMENT FOR STYRENE, Journal of molecular structure. Theochem, 112(2-3), 1994, pp. 293-311
ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE
Authors: SZALAY PG BARTLETT RJ
Citation: Pg. Szalay et Rj. Bartlett, ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE, The Journal of chemical physics, 101(6), 1994, pp. 4936-4944
STATIONARY-POINTS ON THE S(1) POTENTIAL-ENERGY SURFACE OF C2H2
Authors: STANTON JF HUANG CM SZALAY PG
Citation: Jf. Stanton et al., STATIONARY-POINTS ON THE S(1) POTENTIAL-ENERGY SURFACE OF C2H2, The Journal of chemical physics, 101(1), 1994, pp. 356-365
MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER METHOD - A SIZE-EXTENSIVE MODIFICATION OF MULTIREFERENCE CI
Authors: SZALAY PG BARTLETT RJ
Citation: Pg. Szalay et Rj. Bartlett, MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER METHOD - A SIZE-EXTENSIVE MODIFICATION OF MULTIREFERENCE CI, Chemical physics letters, 214(5), 1993, pp. 481-488
Risultati: 1-20 |