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

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

Calcul par la méthode LCAO MO de l'état lié de l'électron dans le champ d'un dipôle électriqueMIRONOV, S. L.Žurnal fizičeskoj himii. 1984, Vol 58, Num 11, pp 2861-2862, issn 0044-4537Article

Ground state structures of thiocyanogen and its cationSO, S. P.Journal of molecular structure. 1983, Vol 104, Num 1-2, pp 241-246, issn 0022-2860Article

SIGMA -FACTORISATION METHOD: A NEW DEVELOPMENT OF MOLECULAR-ORBITAL THEORIES BASED ON ONE-CENTRE APPROXIMATION OF ATOMIC AND MOLECULAR DENSITIESNIUKKANEN AW; GRIBOV LA.1983; THEORETICA CHIMICA ACTA; ISSN 0040-5744; DEU; DA. 1983; VOL. 62; NO 5; PP. 443-460; BIBL. 26 REF.Article

APPROCHE SUCCESSIVE DE LA CONSTRUCTION D'UN POTENTIEL MODELE POUR LES ELECTRONS DE VALENCEBAGATUR'YANTS AA; KUZ'MINSKIJ MB; ZHIDOMIROV GM et al.1981; Z. FIZ. HIM.; ISSN 0044-4537; SUN; DA. 1981; VOL. 55; NO 11; PP. 2752-2758; BIBL. 8 REF.Article

BASIS SET CONSIDERATIONS FOR THE CALCULATION OF GRADIENTS IN THE LCAO FORMALISMALMLOF J; HELGAKER T.1981; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1981; VOL. 83; NO 1; PP. 125-128; BIBL. 14 REF.Article

THE ELECTRONIC STRUCTURE OF POLYDIACETYLENES: CYCLIC VERSUS LINEAR MODELSBALASUBRAMANIAN K; YARKONY DR.1980; CHEM. PHYS. LETTERS; NLD; DA. 1980; VOL. 70; NO 2; PP. 374-378; BIBL. 42 REF.Article

ETUDE DES CATIONS D'OXAZOLIUM PAR LA METHODE SCF LCAO MOVYSOTSKIJ YU B; KOVACH NA; SHVAJKA OP et al.1977; KHIM. GETEROCIKL. SOEDIN., LATV. S.S.R.; S.S.S.R.; DA. 1977; NO 9; PP. 1186-1191; BIBL. 15 REF.Article

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

REALISATION DE LA "REGLE DE SOMMES" COMME CRITERE D'INVARIANCE DE GRADIENTBRAUN PA; REBANE TK.1978; TEOR. EKSPER. KHIM.; UKR; DA. 1978; VOL. 14; NO 6; PP. 732-737; BIBL. 9 REF.Article

ELECTRONIC STRUCTURE OF SOME SIMPLE POLYMERS AND OF HIGHLY CONDUCTING AND BIOPOLYMERSLADIK J; SUHAI S; SEEL M et al.1981; A.C.S. SYMP. SER.; ISSN 0097-6156; USA; DA. 1981; NO 162; PP. 73-80; BIBL. 21 REF.Conference Paper

HARTREE-FOCK CALCULATION FOR DISORDERED POLYMERSDAY RS; MARTINO F.1981; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1981; VOL. 84; NO 1; PP. 86-90; BIBL. 20 REF.Article

EVALUATION OF PSEUDOPOTENTIAL INTEGRALS OVER GAUSSIAN LOBE BASIS FUNCTIONSBISKUPIC S; PELIKAN P.1980; COLLECT. CZECH. CHEM. COMMUN.; ISSN 0010-0765; CSK; DA. 1980; VOL. 45; NO 10; PP. 2724-2727; BIBL. 5 REF.Article

ETUDE DE LA POSSIBILITE D'ISOMERISATION DU RADICAL PHENYLE PAR LA METHODE NON EMPIRIQUE SCF LCAO MOBURMISTROV VN; KHUDYAKOV IV; KRISTENSEN A et al.1979; IZVEST. AKAD. NAUK S.S.S.R., SER. KHIM.; SUN; DA. 1979; NO 2; PP. 460-462; BIBL. 10 REF.Article

AB INITIO MOLECULAR ORBITAL CALCULATIONS ON THE WATER-CARBON DIOXIDE SYSTEM. THE REACTION OH^-+CO₂->HCO₃^-.JONSSON B; KARLSTROM G; WENNERSTROM H et al.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 6; PP. 1658-1661; BIBL. 25 REF.Article

RADIAL MOMENT ANALYSIS OF ISOVALENT HYBRIDIZATION IN N₂.ALDRICH HS; AIKEN J; CUSACHS LC et al.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 6; PP. 955-960; ABS. FR. ALLEM.; BIBL. 11 REF.Article

Theoretical calculation of vertical ionization potentials of B₂H₆ by means of ΔE_SCF proceduresDAI-KAI PAN; BANG-RONG ZHANG.International journal of quantum chemistry. 1984, Vol 25, Num 3, pp 535-542, issn 0020-7608Article

Stable geometry and rotation of the dinitrogen ligand in a nickel complex, Ni(O₂)(N₂)HORI, K; ASAI, Y; YAMABE, T et al.Inorganic chemistry (Print). 1983, Vol 22, Num 22, pp 3218-3220, issn 0020-1669Article

Note on the finite number of interacting neighbors and the finite number of k-point effects on the total electronic energy of a metallic polymerCIOSLOWSKI, J; KERTESZ, M.The Journal of chemical physics. 1988, Vol 88, Num 3, pp 2088-2089, issn 0021-9606Article

The electronic structure and vibrational spectrum of thiosemicarbazideSARUKHANOV, M. A; KAMALOV, Z. K; SLIVKO, S. A et al.Russian journal of inorganic chemistry. 1991, Vol 36, Num 10, pp 1505-1508, issn 0036-0236Article

Bond order and valence: relations to Mulliken's population analysisMAYER, I.International journal of quantum chemistry. 1984, Vol 26, Num 1, pp 151-154, issn 0020-7608Article

ETUDE QUANTOCHIMIQUE NON EMPIRIQUE DE LA REACTION MODELE D'INSERTION DE CO DANS LA LIAISON PD-HANIKIN NA; BAGATUR'YANTS AA; ZHIDOMIROV GM et al.1983; ZURNAL FIZICESKOJ HIMII; ISSN 0044-4537; SUN; DA. 1983; VOL. 57; NO 3; PP. 653-656; BIBL. 10 REF.Article

A COMPARISON OF THE SIMULATED AB INITIO MOLECULAR ORBITAL (SAMO) METHOD WITH THE METHOD OF TRANSFERABILITY OF ATOMIC POTENTIALSDUKE BJ; O'LEARY B.1982; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 5; PP. 2693-2694; BIBL. 7 REF.Article

ANALYTIC FIT OF THE HE-H₂ ENERGY SURFACE IN THE REPULSIVE REGIONRUSSEK A; GARCIA GR.1982; PHYS. REV. A; ISSN 0556-2791; USA; DA. 1982; VOL. 26; NO 4; PP. 1924-1930; BIBL. 15 REF.Article