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Results 1 to 25 of 29392

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My life as a physicist : memories and perspectivesROOTHAAN, C. C. J.Journal of molecular structure. Theochem. 1991, Vol 234, pp 1-12, issn 0166-1280Article

A quantum-chemical study of complexes of platinum with purine basesTULUB, A. A.Russian journal of inorganic chemistry. 1990, Vol 35, Num 8, pp 1176-1178, issn 0036-0236Article

Quantum chemical study of the bond activation for NO adsorbed on a Cu surfaceFERNANDEZ-GARCIA, M; CONESA, J. C; ILLAS, F et al.Solid state ionics. 1993, Vol 63-65, pp 777-780, issn 0167-2738Conference Paper

Photoemission, inverse photoemission, and ab initio SCF investigations of the electronic structure of polyimideMEYER, H. M. III; WAGENER, T. J; WEAVER, J. H et al.Chemical physics letters. 1989, Vol 164, Num 5, pp 527-532, issn 0009-2614Article

Comment on ab initio molecular orbital calculation of the methyl nitrite syn-anti isomerization potentialFARNELL, L; OGILVIE, J. F.Chemical physics letters. 1989, Vol 156, Num 1, pp 129-130, issn 0009-2614Article

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

A generalized multistructural wave functionHOLLAUER, E; NASCIMENTO, M. A. C.The Journal of chemical physics. 1993, Vol 99, Num 2, pp 1207-1214, issn 0021-9606Article

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

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

Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?SCUSERIA, G. E; SCHAEFER, H. F.The Journal of chemical physics. 1989, Vol 90, Num 7, pp 3700-3703, issn 0021-9606, 4 p.Article

On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF MO methodsFILATOV, M. J; ZILBERBERG, I. L; ZHIDOMIROV, G. M et al.Computer physics communications. 1992, Vol 73, Num 1-3, pp 192-196, issn 0010-4655Conference Paper

The conjugated-circuit model : the optimum parameters for benzenoid hydrocarbonsPLAVSIC, D; NIKOLIC, S; TRINAJSTIC, N et al.Journal of mathematical chemistry. 1991, Vol 8, Num 1-3, pp 113-120, issn 0259-9791Article

MO calculations on extended clusters of YBa2Cu3O7BOUDREAUX, E. A; BAXTER, E.Molecular crystals and liquid crystals (1969). 1990, Vol 184, pp 349-357, issn 0026-8941Conference Paper

The Si―O―Si force field: Ab initio MO calculationsO'KEEFFE, M; MCMILLAN, P. F.Journal of physical chemistry (1952). 1986, Vol 90, Num 4, pp 541-542, issn 0022-3654Article

The modern valence bond description of naphthaleneSIRONI, M; COOPER, D. L; GERRATT, J et al.Journal of the Chemical Society. Chemical communications. 1989, Num 11, pp 675-677, issn 0022-4936, 3 p.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

Quantum mechanical calculations on molecular sieves. II, Model cluster investigation of silicoaluminophosphatesDEROUANE, E. G; FRIPIAT, J. G; VON BALLMOOS, R et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 4, pp 1687-1692, issn 0022-3654, 6 p.Article

Modified milk-stool on wurtzite layer model for Si(111) 7×7 surface reconstructionSNYDER, L. C.Surface science. 1984, Vol 140, Num 1, pp 101-107, issn 0039-6028Article

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

On the relation between semi-empirical MO methods and rigorous methods in quantum chemistryLINDHOLM, E; ASBRINK, L; MANNE, R et al.Physica scripta (Print). 1983, Vol 28, Num 3, pp 377-380, issn 0031-8949Article

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

Conformational transitions and geometry differences between low-energy conformers of N-acetyl-N'-methyl alanineamide: ab an initio study at the 4-21G level with gradient relaxed geometriesSCHAFER, L; KLIMKOWSKI, V. J; MOMANY, F. A et al.Biopolymers. 1984, Vol 23, Num 11, pp 2335-2347, issn 0006-3525, 1Article

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

Modélisation théorique de l'isomérisation cis-trans de molécules du type cyanine dans l'état fondamental = Theoretical model of cis trans isomerisation of cyanine molecules in the ground stateBAUDET, J; GRAJCAR, L.Comptes-rendus des séances de l'Académie des sciences. Série 2, Mécanique-physique, chimie, sciences de l'univers, sciences de la terre. 1984, Vol 299, Num 4, pp 149-154, issn 0750-7623Article

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

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