Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:(%22SCF LCAO MO METHOD%22)

Filter

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Document Type [dt]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Discipline (document) [di]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Language

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Origin

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 1651064

  • Page / 66043
Export

Selection :

  • and

APROXIMACIONES NO-EMPIRICAS EN LA TEORIA LCAO-MO: FUNDAMENTOS Y APLICACIONES. = APPROXIMATIONS NON EMPIRIQUES DE LA THEORIE LCAO-MO: FONDEMENTS ET APPLICATIONSCARBO R; ARNAU C.1978; AFINIDAD; ESP.; DA. 1978; VOL. 35; NO 354; PP. 171-179; ABS. ANGL. CATALAN; BIBL. 32 REF.Article

STRUCTURE DU CATION DIAZONIUMKOTOV AV; LEBEDEV VL.1977; ZH. FIZ. KHIM.; S.S.S.R.; DA. 1977; VOL. 51; NO 10; PP. 2492-2494; BIBL. 15 REF.Article

AN EFFICIENT PROCEDURE TO EVALUATE LONG-RANGE COULOMBIC INTERACTIONS WITHIN THE FRAMEWORK OF THE LCAO-CO METHOD FOR INFINITE POLYMERSPIELA L; DELHALLE J.1978; INTERNATION. J. QUANTUM CHEM.; USA; DA. 1978; VOL. 13; NO 5; PP. 605-617; ABS. FRE/GER; BIBL. 10 REF.Article

CALCUL DES DERIVEES PAR RAPPORT AUX PARAMETRES EN FONCTION DES ENERGIES DES ORBITALES MOLECULAIRES ET DES COEFFICIENTS DES ORBITALES ATOMIQUES DANS LES METHODES MO LCAOAKHREM AA; GRUSHETSKIJ KM; SOKOLOV YU A et al.1977; DOKL. AKAD. NAUK S.S.S.R.; S.S.S.R.; DA. 1977; VOL. 232; NO 4; PP. 828-831; BIBL. 6 REF.Article

CALCUL DES DERIVEES D'ORDRE QUELCONQUE, PAR RAPPORT A UN PARAMETRE, DE L'ENERGIE ELECTRONIQUE GLOBALE D'UNE MOLECULE DANS LES METHODES MO LCAOGRUSHETSKIJ KM; SOKOLOV YU A; AKHREM AA et al.1978; VESCI AKAD. NAVUK B.S.S.R., KHIM. NAVUK; SUN; DA. 1978; NO 3; PP. 129-131; ABS. ENG; BIBL. 8 REF.Article

On the control of electron transfer reactionsCANEL, E.Molecular crystals and liquid crystals (1991). 1992, Vol 216-8, pp 95-103, issn 1056-8816Conference Paper

Structure and properties of non-classical polymers. IV: Magnetic properties of polymers with superexchange interactionTYUTYULKOV, N. N; KARABUNARLIEV, S. H.Chemical physics. 1987, Vol 112, Num 3, pp 293-299, issn 0301-0104Article

Reactivity indices: remarks on present state and prospectsDEL RE, G.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 109-119, issn 0040-5744Article

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

MO-LCAO-BERECHNUNGEN AN POLYMETHINEN. X: ZUSAMMENHAENGE ZWISCHEN STRUKTUR UND EIGENSCHAFTEN ORGANISCHER FARBSTOFFE MIT POLYMETHIN-GRUNDCHROMOPHOR. I = CALCULS MO-LCAO SUR DES POLYMETHINES. X: RELATIONS ENTRE LA STRUCTURE ET LES PROPRIETES DE COLORANTS ORGANIQUES AYANT UN GROUPE POLYMETHINIQUE COMME CHROMOPHORE DE BASE. IHARTMANN H.1979; J. SIGNALAUFZEICHN.-MATER.; DDR; DA. 1979; VOL. 7; NO 2; PP. 101-118; ABS. RUS/ENG; BIBL. 108 REF.Article

L.C.A.O. METHODS FOR BAND STRUCTURE CALCULATIONS OF POLYMERS.ANDRE JM; DELHALLE J.sdIN: ELECTRON. STRUCT. PROP. POLYM. N.A.T.O. ADV. STUDY INST. CONF.; NAMUR; 1977; S.L.; DA. S.D.; PP. (12P.); BIBL. 29 P.Conference Paper

LYSINIUM, ARGININIUM, GLUTAMATE, AND ASPARTATE IONS IN WATER SOLUTIONRANGHINO G; CLEMENTI E; ROMANO S et al.1983; BIOPOLYMERS; ISSN 0006-3525; USA; DA. 1983; VOL. 22; NO 6; PP. 1449-1460; BIBL. 17 REF.Article

MO-LCAO-BERECHNUNGEN AN POLYMETHINEN. III. STABILITAET UND REAKTIVITAET = CALCULS MO-LCAO SUR LES POLYMETHINES. III. STABILITE ET REACTIVITEFABIAN J; HARTMANN H; TYUTYULKOV N et al.1976; J. SIGNALAUFZEICHN.-MATER.; DTSCH.; DA. 1976; VOL. 4; NO 2; PP. 101-114; ABS. RUSSE ANGL.; BIBL. 36 REF.Article

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

ETUDE THEORIQUE DE LA CYCLOADDITION DE L'OZONE SUR L'ETHYLENE.LEROY G; SANA M.1976; TETRAHEDRON; G.B.; DA. 1976; VOL. 32; NO 12; PP. 1379-1382; ABS. ANGL.; BIBL. 18 REF.Article

PRINCIPES DE SELECTION ET D'ANALYSE QUANTIQUE DES COMPLEXES SUPERFICIELS "MINIMAUX" DANS LES METHODES A AMASCHUVYLKIN ND; ZHIDOMIROV GM.1981; Z. FIZ. HIM.; ISSN 0044-4537; SUN; DA. 1981; VOL. 55; NO 1; PP. 1-11; BIBL. 52 REF.Article

REDUCED LOCAL ENERGY AS A CRITERION FOR THE ACCURACY OF APPROXIMATE H2 WAVE-FUNCTIONS.JAVOR F; THOMAS GF; ROTHSTEIN SM et al.1977; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1977; VOL. 11; NO 1; PP. 59-71; ABS. FR. ALLEM.; BIBL. 13 REF.Article

THE ELECTRONIC STRUCTURES OF CIS-POLYACETYLENEYAMABE T; TANAKA K; TERAMAE H et al.1979; SOLID STATE COMMUNIC.; GBR; DA. 1979; VOL. 29; NO 4; PP. 329-333; BIBL. 18 REF.Article

SELF-CONSISTENT CALCULATION OF COMPTON PROFILES, X-RAY STRUCTURE FACTORS, AND BAND STRUCTURE FOR DIAMOND.HEATON R; LAFON E.1978; PHYS. REV., B; U.S.A.; DA. 1978; VOL. 17; NO 4; PP. 1958-1969; BIBL. 23 REF.Article

Transformation matrices for the rotation of real p,d, and f atomic orbitalsSHERMAN, R. P; GRINTER, R.Journal of molecular structure. 1986, Vol 135, pp 127-133, issn 0022-2860Article

The golden jubilee of the Coulson-Rushbrook pairing theoremMALLION, R. B; ROUVRAY, D. H.Journal of mathematical chemistry. 1990, Vol 5, Num 1, pp 1-21, issn 0259-9791, 21 p.Article

A MNDO STUDY OF THE ELECTRONIC BAND STRUCTURE OF POLYETHYLENE.DEWAR MJS; YAMAGUCHI Y; SUNG HO SUCK et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 50; NO 2; PP. 259-261; BIBL. 15 REF.Article

On the convergence of the Hartree-Fock selfconsistency procedureSTARIKOV, E. B.Molecular physics (Print). 1993, Vol 78, Num 2, pp 285-305, issn 0026-8976Article

AB INITIO TECHNIQUES FOR GROUND STATE CALCULATIONS ON POLYMERSKERTESZ M; KOLLER J; AZMAN A et al.1980; LECTURE NOTES PHYS.; DEU; DA. 1980; NO 113; PP. 56-79; BIBL. 42 REF.Conference Paper

AN XALPHA OPTIMIZED ATOMIC ORBITAL BASIS.BURSTEN BE; JENSEN JR; FENSKE RF et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 7; PP. 3320-3321; BIBL. 4 REF.Article

  • Page / 66043