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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

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

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

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

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

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

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

Ab initio calculations of propylene addition to the metal-methyl bond in titanium and aluminum alkyl complexesZAKHAROV, I. I; ZAKHAROV, V. A; ZHIDOMIROV, G. M et al.Kinetics and catalysis. 1997, Vol 38, Num 2, pp 231-235, issn 0023-1584Article

Tetraphosphorus octaoxide P4O8 : electronic structure, vibrational spectrum, and thermodynamic propertiesSLIVKO, S. A; KRIVOVYAZOV, E. L.Russian journal of inorganic chemistry. 1994, Vol 39, Num 1, pp 122-126, issn 0036-0236Article

Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculationsBOLOTIN, A. B; KUZMENKO, V. V; ROSSIKHIN, V. V et al.Journal of molecular structure. Theochem. 1994, Vol 311, pp 233-240, issn 0166-1280Conference Paper

Vectorizing a sequence of conditional branches: the calculation of the class index of two-electron repulsion integrals on Cray computersERNENWEIN, R; BENARD, M; SHAVITT, I et al.Computer physics communications. 1988, Vol 48, Num 2, pp 175-180, issn 0010-4655Article

Local orbital eigenvalues and basis set balancePALKE, W. E.Theoretica chimica acta. 1987, Vol 71, Num 5, pp 401-405, issn 0040-5744Article

Theoretical studies on solid ammonia. I: Electron densityTAURIAN, O. E; LUNELL, S.Journal of physical chemistry (1952). 1987, Vol 91, Num 9, pp 2249-2253, issn 0022-3654Article

Theory of Mechanical Unfolding of Homopolymer Globule: All-or-None Transition in Force-Clamp Mode vs Phase Coexistence in Position-Clamp ModePOLOTSKY, Alexey A; SMOLYAKOVA, Elizaveta E; BIRSHTEIN, Tatiana M et al.Macromolecules (Print). 2011, Vol 44, Num 20, pp 8270-8283, issn 0024-9297, 14 p.Article

Magnetism in small vanadium clustersFENG LIU; KHANNA, S. N; JENA, P et al.Physical review. B, Condensed matter. 1991, Vol 43, Num 10B, pp 8179-8182, issn 0163-1829, 4 p.Article

The vibrational spectrum and electronic structure of potassium peroxodiphosphateSLIVKO, S. A; SARUKHANOV, M. A; YU SUGUROVA, I et al.Russian journal of inorganic chemistry. 1991, Vol 36, Num 10, pp 1500-1502, issn 0036-0236Article

Modeling of real 20-component protein chains : determination of the electronic density of states of aperiodic seven-component polypeptide chains containing strongly different amino acid risiduesBAKHSHI, A. K; OTTO, P; LIEGENER, C.-M et al.International journal of quantum chemistry. 1990, Vol 38, Num 4, pp 573-583, issn 0020-7608, 11 p.Article

Nuclear magnetic shielding in molecules. The application of GIAO's in MCAO-Xα-calculationsFRIEDRICH, K; SEIFERT, G; GROSSMANN, G et al.Zeitschrift für Physik. D, atoms, molecules and clusters. 1990, Vol 17, Num 1, pp 45-46, issn 0178-7683, 2 p.Article

Raman and infrared spectra, conformational stability and Ab initio calculations for n-propylamineDURIG, J. R; BESHIR, W. B; GODBEY, S. E et al.Journal of Raman spectroscopy. 1989, Vol 20, Num 5, pp 311-333, issn 0377-0486Article

Errors in the three CPC versions of the program to calculate the single centre expansion of the electron-diatomic-molecule static potentialMALEGAT, L; LE DOURNEUF, M; VO KY LAN et al.Computer physics communications. 1986, Vol 41, Num 1, pp 179-189, issn 0010-4655Article

Theoretical studies on solid ammonia. II : Nuclear quadrupole coupling constants for 14N and 2HGEJJI, S. P; LUNELL, S.Journal of physical chemistry (1952). 1990, Vol 94, Num 11, pp 4447-4449, issn 0022-3654Article

Electronic structure and associated properties of europium-activated strontium tetraborate phosphorMISHRA, K. C; BERKOWITZ, J. K; DEBOER, B. G et al.Physical review. B, Condensed matter. 1988, Vol 37, Num 13, pp 7230-7237, issn 0163-1829Article

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