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Estimating dielectric anisotropy of liquid crystal compoundsSAITOH, G; SATOH, M; HASEGAWA, E et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1997, Vol 301, pp 13-18, issn 1058-725XConference Paper

Characteristics of titanium-hydrogen solid solutionSETOYAMA, Daigo; MATSUNAGA, Junji; MUTA, Hiroaki et al.Journal of alloys and compounds. 2004, Vol 385, pp 156-159, issn 0925-8388, 4 p.Article

Mechanical properties of yttrium hydrogen solid solutionITO, Masato; SETOYAMA, Daigo; MATSUNAGA, Junji et al.Journal of alloys and compounds. 2005, Vol 394, pp 58-62, issn 0925-8388, 5 p.Article

MODELING THE METABOLIC PATHWAYS OF METHYLAZOXYMETHANOL: A SEMIEMPIRICAL MOLECULAR ORBITAL STUDYKIKUCHI O; HOPFINGER AJ.1981; CANCER BIOCHEM. BIOPHYS.; ISSN 0305-7232; GBR; DA. 1981; VOL. 5; NO 2; PP. 119-124; BIBL. 19 REF.Article

CONFORMATION AND STRUCTURE OF 9-ALPHA -D-ARABINOFURANOSYLADENINECLINE SJ; HODGSON DJ.1980; BIOCHIM. BIOPHYS. ACTA; ISSN 0006-3002; NLD; DA. 1980; VOL. 610; NO 1; PP. 20-27; BIBL. 34 REF.Article

MOLECULAR ORBITAL STUDY ON THE REACTION MECHANISM OF IRREVERSIBLE ENZYME INHIBITORSNAGATA C; YAMAGUCHI T.1979; J. MEDICIN. CHEM.; USA; DA. 1979; VOL. 22; NO 1; PP. 13-17; BIBL. 25 REF.Article

THEORETICAL STUDIES OF THE CONFORMATIONAL PROPERTIES OF RIBAVIRIN.MILES D; MILES DW; REDINGTON P et al.1976; PROC. NATION. ACAD. SCI. U.S.A.; U.S.A.; DA. 1976; VOL. 73; NO 12; PP. 4257-4260; BIBL. 34 REF.Article

The use of molecular orbital calculations to describe the phase behavior of hydrogen-bonding mixturesWOLBACH, J. P; SANDLER, S. I.International journal of thermophysics. 1997, Vol 18, Num 4, pp 1001-1016, issn 0195-928XArticle

Sur une definition OM de la dureté moléculaire ; quelques applications = On a MO definition of molecular hardness; some applicationsSEGRE DE GIAMBIAGI, M; GIAMBIAGI, M.Journal of molecular structure. Theochem. 1993, Vol 288, Num 3, pp 273-282, issn 0166-1280Article

CKα - spectra and investigation of electronic structure of fullerene compoundsOKOTRUB, A. V; BULUSHEVA, L. G.Fullerene science and technology. 1998, Vol 6, Num 3, pp 405-432, issn 1064-122XArticle

Semiempirical calculations of the chemisorption of chlorine on the Si(111)7×7 surfaceSMITH, P. V; PEI-LIN CAO.Journal of physics. Condensed matter (Print). 1995, Vol 7, Num 36, pp 7125-7139, issn 0953-8984Article

Parallel algorithm for SCF analytic Hessians. I: Small scale algorithmWINDUS, T. L; SCHMIDT, M. W; GORDON, M. S et al.Chemical physics letters. 1993, Vol 216, Num 3-6, pp 375-379, issn 0009-2614Article

Linear-scaling quantum calculations using non-orthogonal localized molecular orbitalsBURGER, Steven K; WEITAO YANG.Journal of physics. Condensed matter (Print). 2008, Vol 20, Num 29, issn 0953-8984, 294209.1-294209.4Conference Paper

Description of the antiferromagnetic state by a molecular orbital method with the use of the regular local density approximationFUKUSHIMA, K.Journal of the Physical Society of Japan. 2000, Vol 69, Num 4, pp 1247-1248, issn 0031-9015Article

UV photodissociation of C2F5Br, C2F5I, and 1,2-C2F4BrIKRAJNOVICH, D; BUTLER, L. J; LEE, Y. T et al.The Journal of chemical physics. 1984, Vol 81, Num 7, pp 3031-3047, issn 0021-9606Article

Mechanism of H2 desorption from H-terminated Si(001) surfacesWATANABE, T; HOSHINO, T; OHDOMARI, I et al.Applied surface science. 1997, Vol 117-18, pp 67-71, issn 0169-4332Conference Paper

A simple derivation of Hückel's molecular orbitals in the framework of quantum logicMACZYNSKI, M. J.Reports on mathematical physics. 1991, Vol 30, Num 1, pp 81-88, issn 0034-4877Article

Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals methodVANDERBILT, D; LOUIE, S. G.Physical review. B, Condensed matter. 1984, Vol 30, Num 10, pp 6118-6130, issn 0163-1829Article

Characteristics of zirconium hydrogen solid solutionYAMANAKA, Shinsuke; SETOYAMA, Daigo; MUTA, Hiroaki et al.Journal of alloys and compounds. 2004, Vol 372, pp 129-135, issn 0925-8388, 7 p.Article

METABOLIC ACTIVATION OF POLYCYCLIC AROMATIC CARCINOGENS: A THEORETICAL STUDYUMANS RS; KORUDA M; SARDELLA DJ et al.1979; MOLEC. PHARMACOL.; USA; DA. 1979; VOL. 16; NO 2; PP. 633-642; BIBL. 32 REF.Article

GRADIENT DU CHAMP ELECTRIQUE DES NOYAUX 51V DANS V2O3LAZUKOVA NI; GUBANOV VA.1978; ZH. NEORG. KHIM.; S.S.S.R.; DA. 1978; VOL. 23; NO 4; PP. 879-883; BIBL. 11 REF.Article

A MOLECULAR ORBITAL STUDY OF THE CHLORAMPHENICOL FAMILY OF DRUGS: A PRELIMINARY REPORT.BROWN RE; SIMAS AM; BRUNS RE et al.1977; INTERNATION. J. QUANTUM CHEM., SYMP.; U.S.A.; DA. 1977; NO 4; PP. 357-362; BIBL. 15 REF.; (INT. SYMP. QUANTUM BIOL. QUANTUM PHARMACOL. PROC.; SANIBEL ISLAND, FLA.; 1977)Conference Paper

QUANTITATIVE STRUCTURE-ACTIVITY STUDY OF SOME ENZYME-INHIBITORY QUINAZOLINESABDUL AHAD PG; BLAIR T; WEBB GA et al.1980; INT. J. QUANTUM CHEM.; ISSN 0020-7608; USA; DA. 1980; VOL. 17; NO 5; PP. 821-831; ABS. FRE/GER; BIBL. 19 REF.Article

MOLECULAR ORBITAL STUDIES ON THE STRUCTURES OF NUCLEOSIDE ANALOGS. I. CONFORMATION OF 8-AZAPURINE NUCLEOSIDES.SARAN A; MITRA C; PULLMAN B et al.1978; BIOCHIM. BIOPHYS. ACTA; PAYS-BAS; DA. 1978; VOL. 517; NO 1; PP. 255-264; BIBL. 16 REF.Article

AN INHOMOGENEOUS SELF-CONSISTENT REACTION FIELD THEORY OF PROTEIN CORE EFFECTS. TOWARDS A QUANTUM SCHEME FOR DESCRIBING ENZYME REACTIONSTAPIA O; JOHANNIN G.1981; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1981; VOL. 75; NO 7; PP. 3624-3635; BIBL. 65 REF.Article

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