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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

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

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

ETUDE THEORIQUE DE LA NUCLEATION HETEROGENE PAR LA METHODE DES ORBITALES MOLECULAIRES: CALCUL DE L'ENERGIE ELECTRONIQUE DES NOYAUXJULG A; BOURG M.1973; SURF. SCI.; NETHERL.; DA. 1973; VOL. 34; NO 3; PP. 705-716; ABS. ANGL.; BIBL. 22 REF.Serial Issue

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

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

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

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

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

STABLE CONFORMATIONS OF HISTAMINE BY EMPIRICAL METHOD.MAHADEVAPPA KUMBAR.1975; J. THEOR. BIOL.; U.S.A.; DA. 1975; VOL. 53; NO 2; PP. 333-340; BIBL. 20 REF.Article

ENERGY BANDS AND ELECTRONIC DELOCALIZATION IN THE SUGAR-PHOSPHATE BACKBONE OF DNASUHAI S.1974; BIOPOLYMERS; U.S.A.; DA. 1974; VOL. 13; NO 9; PP. 1739-1745; BIBL. 12REF.Article

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