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Results: 1-11 |
Results: 11
MOLECULAR-STRUCTURE OF P-AZOXYANISOLE, A MESOGEN, DETERMINED BY GAS-PHASE ELECTRON-DIFFRACTION AUGMENTED BY AB-INITIO CALCULATIONS
Authors: KUZE N EBIZUKA M FUJIWARA H TAKEUCHI H EGAWA T KONAKA S FOGARASI G
Citation: N. Kuze et al., MOLECULAR-STRUCTURE OF P-AZOXYANISOLE, A MESOGEN, DETERMINED BY GAS-PHASE ELECTRON-DIFFRACTION AUGMENTED BY AB-INITIO CALCULATIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(11), 1998, pp. 2080-2086
AN EFFICIENT DIRECT METHOD FOR GEOMETRY OPTIMIZATION OF LARGE MOLECULES IN INTERNAL COORDINATES
Authors: PAIZS B FOGARASI G PULAY P
Citation: B. Paizs et al., AN EFFICIENT DIRECT METHOD FOR GEOMETRY OPTIMIZATION OF LARGE MOLECULES IN INTERNAL COORDINATES, The Journal of chemical physics, 109(16), 1998, pp. 6571-6576
RECENT DEVELOPMENTS IN THE METHOD OF SQM FORCE-FIELDS WITH APPLICATION TO 1-METHYLADENINE
Authors: FOGARASI G
Citation: G. Fogarasi, RECENT DEVELOPMENTS IN THE METHOD OF SQM FORCE-FIELDS WITH APPLICATION TO 1-METHYLADENINE, SPECT ACT A, 53(8), 1997, pp. 1211-1224
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
HIGH-LEVEL ELECTRON CORRELATION CALCULATIONS ON SOME TAUTOMERS OF CYTOSINE
Authors: FOGARASI G
Citation: G. Fogarasi, HIGH-LEVEL ELECTRON CORRELATION CALCULATIONS ON SOME TAUTOMERS OF CYTOSINE, Journal of molecular structure, 413, 1997, pp. 271-278
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
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
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
THE RELIABILITY OF SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELDS AT THE MINDO 3 LEVEL AS STUDIED ON NITROGEN-HETEROAROMATICS/
Authors: MAGDO I PONGOR G FOGARASI G
Citation: I. Magdo et al., THE RELIABILITY OF SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELDS AT THE MINDO 3 LEVEL AS STUDIED ON NITROGEN-HETEROAROMATICS/, Journal of molecular structure. Theochem, 109, 1994, pp. 243-253
BUILDING A DATABASE OF FORCE-CONSTANTS BASED ON SCALED AB-INITIO (SQM) RESULTS .1. CHLOROBENZENES
Authors: ZHOU XF FOGARASI G LIU RF PULAY P
Citation: Xf. Zhou et al., BUILDING A DATABASE OF FORCE-CONSTANTS BASED ON SCALED AB-INITIO (SQM) RESULTS .1. CHLOROBENZENES, Spectrochimica acta. Part A: Molecular spectroscopy, 49(10), 1993, pp. 1499-1514
EFFECT OF NONDYNAMIC ELECTRON CORRELATION ON THE GEOMETRIES OF CONJUGATED PI-SYSTEMS
Authors: FOGARASI G LIU RF PULAY P
Citation: G. Fogarasi et al., EFFECT OF NONDYNAMIC ELECTRON CORRELATION ON THE GEOMETRIES OF CONJUGATED PI-SYSTEMS, Journal of physical chemistry, 97(16), 1993, pp. 4036-4043
Risultati: 1-11 |