Computational study of cis-oleic acid adsorption on Ni(1 1 1 ) surfaceSIMONETTI, S; ULACCO, S; BRIZUELA, G et al.Applied surface science. 2012, Vol 258, Num 15, pp 5903-5908, issn 0169-4332, 6 p.Article

Molecular-orbital approach to the Fröhlich bipolaronSAHOO, S; MITRA, T. K.Physical review. B, Condensed matter. 1993, Vol 48, Num 9, pp 6019-6023, issn 0163-1829Article

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

STM images of a large organic molecule adsorbed on a bare metal substrate or on a thin insulating layer: Visualization of HOMO and LUMOVILLAGOMEZ, Carlos Javier; ZAMBELLI, Tomaso; GAUTHIER, Sébastien et al.Surface science. 2009, Vol 603, Num 10-12, pp 1526-1532, issn 0039-6028, 7 p.Article

Hydrogen-bonded open-shell molecules: Synthesis and physical properties of the oxophenalenoxyl-based radical with hydroxyl groupMAKI, Suguru; MORITA, Yasushi; OHBA, Tomohiro et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 2002, Vol 376, pp 543-548, issn 1058-725X, 6 p.Conference Paper

New crystal structure maps for intermetallic compoundsHARADA, Y; MORINAGA, M; SAITO, J.-I et al.Journal of physics. Condensed matter (Print). 1997, Vol 9, Num 38, pp 8011-8030, issn 0953-8984Article

Calculated potential for water enhanced crack growth in siliconWONG-NG, W; WHITE, G. S; FREIMAN, S. W et al.Computational materials science. 1996, Vol 6, Num 1, pp 63-70, issn 0927-0256Article

Electron promotion in low-energy rare-gas ion scattering from solid surfacesSOUDA, R; YAMAMOTO, K; HAYAMI, W et al.Surface science. 1995, Vol 343, Num 1-2, pp 104-114, issn 0039-6028Article

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

First-principles study on lithium absorption in carbon nanotubesYI LIU; YUKAWA, Hiroshi; MORINAGA, Masahiko et al.Computational materials science. 2004, Vol 30, Num 1-2, pp 50-56, issn 0927-0256, 7 p.Conference Paper

Dynamics of hydrogen and proton trapped in diamond lattice : A direct molecular orbital dynamics approachSHIMIZU, Akira; INAGAKI, Michio; TACHIKAWA, Hiroto et al.Journal of chemical engineering of Japan. 2001, Vol 34, Num 2, pp 207-210, issn 0021-9592Article

Hydrogen bonding of flavoprotein. II: Effect of hydrogen bonding at hetero atoms of reduced flavin on its reactivityNISHIMOTO, K; KAI, E; YAGI, K et al.Biochimica et biophysica acta. 1984, Vol 802, Num 2, pp 321-325, issn 0006-3002Article