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Results 1 to 25 of 1197

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DENSITY-DISTRIBUTION ANALYSIS OF A CONSTRAINED SCF-LCAO-MO WAVE FUNCTION FOR N2BJORNA N.1972; PHYS. NORVEG.; NORVEGE; DA. 1972; VOL. 6; NO 2; PP. 81-85; BIBL. 8 REF.Serial Issue

THEORETICAL STUDY OF THE DIELS-ALDER REACTIONBURKE LA; LEROY G; SANA M et al.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 40; NO 4; PP. 313-321; BIBL. 14 REF.Article

PRINCIPE ADIABATIQUE POUR LE PROBLEME SECULAIRE DE ROOTHAANGRIBOV LA; NICHKKANEN AV.1974; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1974; VOL. 15; NO 3; PP. 529-534; BIBL. 8 REF.Article

THEORETICAL STUDY OF THE AZIDO-TETRAZOLE ISOMERIZATIONBURKE LA; ELGUERO J; LEROY G et al.1976; J. AMER. CHEM. SOC.; U.S.A.; DA. 1976; VOL. 98; NO 7; PP. 1685-1690; BIBL. 29 REF.Article

CALCUL QUANTOMECANIQUE DE LA VITESSE DE L'ECHANGE ELECTRONIQUE DANS LE SYSTEME MANGANATE-PERMANGANATEGORODYSKIJ AV; DVALI VG; DOGONADZE RR et al.1979; UKR. HIM. Z.; ISSN 0041-6045; UKR; DA. 1979; VOL. 45; NO 10; PP. 915-919; BIBL. 8 REF.Article

PARAMETRES DES SPECTRES RPE ET DE LA STRUCTURE DES RADICAUX O3-MIKHEJKIN ID; ZHIDOMIROV GM; CHUVYLKIN ND et al.1974; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1974; VOL. 15; NO 5; PP. 769-773; BIBL. 25 REF.Article

A NON-EMPIRICAL MOLECULAR ORBITAL STUDY OF THE WOLFF REARRANGEMENTHOPKINSON AC.1973; J. CHEM. SOC., PERKIN TRANS., 2; G.B.; DA. 1973; NO 6; PP. 794-795; BIBL. 14 REF.Serial Issue

SIMPLE QUANTITATIVE MOLECULAR ORBITAL METHODS USED IN CONNECTION WITH PHOTOELECTRON SPECTROSCOPYCOX PA; EVANS S; ORCHARD AF et al.1972; FARADAY DISCUSS. CHEM. SOC.; G.B.; DA. 1972; NO 54; PP. 26-47; BIBL. DISSEM.Serial Issue

ETUDE QUANTOCHIMIQUE DU MECANISME DU STADE INITIAL DE LA REACTION D'OXYDATION DU TRIMETHYLBORE PAR L'OXYGENE MOLECULAIREVYSHINSKIJ NN; KOKOREV VN; ABRONIN IA et al.1977; DOKL. AKAD. NAUK S.S.S.R.; S.S.S.R.; DA. 1977; VOL. 236; NO 4; PP. 883-885; BIBL. 5 REF.Article

PREDICTED IONIZATION POTENTIALS FOR 70 ALKALI METAL TRIATOMIC MOLECULES CONTAINING LI, NA, K, RB, AND CS.HART GA; GOODFRIEND PL.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 62; NO 4; PP. 1306-1310; BIBL. 9 REF.Article

THE EVALUATION OF TWO-CENTER INTEGRALS APPEARING IN MOLECULAR CALCULATIONS INVOLVING SIMONS TYPE MODEL POTENTIALS.HART GA; GOODFRIEND PL.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 30; NO 2; PP. 314-316; BIBL. 2 REF.Article

ETUDE THEORIQUE DE LA CYCLOADDITION DIPOLAIRE 1-3LEROY G; SANA M.1975; TETRAHEDRON; G.B.; DA. 1975; VOL. 31; NO 17; PP. 2091-2097; ABS. ANGL.; BIBL. 13 REF.Article

AB INITIO CALCULATION OF THE VIBRATIONAL FORCE FIELD OF THE WATER DIMER.CURTISS LA; POPLE JA.1975; J. MOLEC. SPECTROSC.; U.S.A.; DA. 1975; VOL. 55; NO 1-3; PP. 1-14; BIBL. 25 REF.Article

MOLECULAR ORBITAL STRUCTURES FOR SMALL ORGANIC MOLECULES AND CATIONS.LATHAN WA; CURTISS LA; HEHRE WJ et al.1974; PROGR. PHYS. ORG. CHEM.; U.S.A.; DA. 1974; VOL. 11; PP. 175-261; BIBL. 2 P.Article

A THEORETICAL STUDY OF THE SITE OF PROTONATION OF FORMAMIDE USING NON-EMPIRICAL LCAO-MO-SCF CALCULATIONSHOPKINSON AC; CSIZMADIA IG.1973; CANAD. J. CHEM.; CANADA; DA. 1973; VOL. 51; NO 9; PP. 1432-1434; ABS. FR.; BIBL. 32 REF.Serial Issue

NON-PLANARITY OF THE 1A2 AND 3A2 STATES OF FORMALDEHYDE.TAE KYU HA.1974; J. MOLEC. STRUCT.; NETHERL.; DA. 1974; VOL. 21; NO 2; PP. 331-334; BIBL. 9 REF.Article

CALCULS DE LA STRUCTURE ELECTRONIQUE DES MOLECULES ADSORBEES A LA SURFACE DES CRISTAUX IONIQUES. I. CALCUL DES INTERACTIONS ELECTROSTATIQUESMIKHEJKIN ID; ZHIDOMIROV GM; KAZANSKIJ VB et al.1974; ZH. FIZ. KHIM.; S.S.S.R.; DA. 1974; VOL. 48; NO 12; PP. 2920-2926; BIBL. 6 REF.Article

CALCUL DE LA STRUCTURE ELECTRONIQUE DES COMPLEXES DES METAUX DE LA 1ERE ET DE LA 2EME SERIE DES METAUX DE TRANSITION AVEC N2VINOGRADOVA SM; BOROD'KO YU G.1973; ZH. FIZ. KHIM.; S.S.S.R.; DA. 1973; VOL. 47; NO 4; PP. 789-793; BIBL. 11 REF.Serial Issue

MOLECULAR CALCULATIONS USING SPHERICAL GAUSSIAN ORBITALS. I. OPTIMISATION OF THE ATOMIC PARAMETERS FOR THE FIRST-ROW ATOMS.ARCHIBALD RM; ARMSTRONG DR; PERKINS PG et al.1974; J. CHEM. SOC., FARADAY TRANS., 2; G.B.; DA. 1974; VOL. 70; NO 9; PP. 1557-1569; BIBL. 30 REF.Article

APPROXIMATE MOLECULAR ORBITAL THEORY: THE ESE MO FORMALISM. I. GENERAL THEORY AND ROTATION.BURTON PG; BROWN RD.1974; CHEM. PHYS.; NETHERL.; DA. 1974; VOL. 4; NO 2; PP. 220-225; BIBL. 9 REF.Article

POSSIBILITE DE CALCUL DE SYSTEMES MOLECULAIRES SEPARES EN FRAGMENTS SELON UN SCHEMABERSUKER IB.1973; TEOR. EKSPER. KHIM., U.S.S.R.; S.S.S.R.; DA. 1973; VOL. 9; NO 1; PP. 3-12; BIBL. 6 REF.Serial Issue

AN SCF-LCAO-MO STUDY OF THE CONFORMATION OF CYCLOPROPYLAMINEMOCHEL AR; BOGGS JE; SKANCKE PN et al.1973; J. MOLEC. STRUCT.; NETHERL.; DA. 1973; VOL. 15; NO 1; PP. 93-102; BIBL. 20 REF.Serial Issue

STEREOCHEMISTRY OF CARBENE REARRANGEMENTS. CORRELATION OF AB INITIO MOLECULAR ORBITALS AS AN AID TO THE INVESTIGATION OF THE ELECTRON REDISTRIBUTION MECHANISMALTMANN JA; CSIZMADIA IG; YATES K et al.1975; J. AMER. CHEM. SOC.; U.S.A.; DA. 1975; VOL. 97; NO 18; PP. 5217-5222; BIBL. DISSEM.Article

THE CONVERGENCE PROPERTIES OF DIRECT ENERGY MINIMISATION WITH RESPECT TO LINEAR COEFFICIENTS IN THE MC-LCAO-MO-SCF APPROACH.SUTCLIFFE BT.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 39; NO 1; PP. 93-102; BIBL. 9 REF.Article

GENAEHERTE LOESUNG DER HARTREE-FOCK-GLEICHUNGEN WECHSELWIRKENDER MOLEKUELE IM BEREICH DER GERINGEN UEBERLAPPUNG. I. DIE WECHSELWIRKUNGSENERGIE. = RESOLUTION APPROCHEE DES EQUATIONS DE HARTREE-FOCK DE MOLECULES EN INTERACTION DANS LE DOMAINE DE FAIBLE RECOUVREMENT. I. ENERGIE D'INTERACTIONBACHLER V; MARK F; POLANSKY OE et al.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 37; NO 4; PP. 285-303; ABS. ANGL.; BIBL. 21 REF.Article

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