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

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

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

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

QUANTUM MECHANICAL STUDY OF INTERACTIONS BETWEEN NUCLEIC ACID BASESDANILOV VI; ZHELTOVSKY NV; KUDRITSKAYA ZG et al.1974; STUD. BIOPHYS.; ALLEM.; DA. 1974; VOL. 43; NO 3; PP. 201-216; ABS. RUSSE; BIBL. 1P.1/2Article

QUANTUM-MECHANICAL STUDIES OF ENVIRONMENTAL EFFECTS ON BIOMOLECULES. II. HYDRATION SITES IN PURINES AND PYRIMIDINES = ETUDES PAR LA MECANIQUE QUANTIQUE DES EFFETS DE L'ENVIRONNEMENT SUR LES BIOMOLECULES. II. SITES D'HYDRATATION DANS LES PURINES ET LES PYRIMIDINESPORT GNJ; PULLMAN A.1973; F.E.B.S. LETTERS; NETHERL.; DA. 1973; VOL. 31; NO 1; PP. 70-74; BIBL. 8 REF.Serial Issue

CONFORMATIONAL ANALYSIS OF THE GLYCOSAMINOGLYCANS. II. BOND-ANGLE STUDIES, TORSIONAL POTENTIAL, AND STERIC MAP FOR THE BETA -D-(1->3) LINKAGE.POTENZONE R JR; HOPFINGER AJ.1976; CARBOHYD. RES.; NETHERL.; DA. 1976; VOL. 46; NO 1; PP. 67-73; BIBL. 17 REF.Article

SYN<->ANTI TRANSCONFORMATIONS IN PYRIMIDINE NUCLEOTIDES: A QUANTUM-MECHANICAL STUDY.LESPINASSE JN; BROCH H; CORNILLON R et al.1975; STUD. BIOPHYS.; ALLEM.; DA. 1975; VOL. 49; NO 3; PP. 227-232; BIBL. 13 REF.Article

MOLECULAR ORBITAL STUDIES ON THE CONFORMATION OF PHOSPHOLIPIDS. II. PREFERRED CONFORMATIONS OF HYDROCARBON CHAINS AND MOLECULAR ORGANIZATION IN BIOMEMBRANES.GUPTA SP; GOVIL G; MISHRA RK et al.1975; J. THEOR. BIOL.; U.S.A.; DA. 1975; VOL. 51; NO 1; PP. 13-34; BIBL. 24 REF.Article

MOLECULAR ORBITAL CALCULATIONS ON THE CONFORMATION OF POLYPEPTIDES AND PROTEINS. XI. CONFORMATIONAL STUDIES ON "TRIPEPTIDE" MODELSMAIGRET B; PULLMAN B.1974; THEOR. CHIM. ACTA; ALLEM.; DA. 1974; VOL. 35; NO 2; PP. 113-128; BIBL. 22REF.Article

NUCLEOTIDES: RIGID OR FLEXIBLEBERTHOD H; PULLMAN B.1973; F.E.B.S. LETTERS; NETHERL.; DA. 1973; VOL. 30; NO 2; PP. 231-235; BIBL. 18 REF.Serial Issue

THE NON-PLANAR PEPTIDE UNIT. II. COMPARISON OF THEORY WITH CRYSTAL STRUCTURE DATA = L'UNITE PEPTIDIQUE NON COPLANAIRE. II. COMPARAISON DE LA THEORIE AVEC LES DONNEES DES STRUCTURES CRISTALLINESRAMACHANDRAN GN; KOLASKAR AS.1973; BIOCHIM. BIOPHYS. ACTA; PAYS-BAS; DA. 1973; VOL. 303; NO 2; PP. 385-388; BIBL. 13 REF.Serial Issue

MOLECULAR ORBITAL CALCULATIONS ON BIOPOLYMERS. III. CONDUCTIVITY IN NUCLEIC-ACID BASE HOMOPOLYMERS = CALCULS D'ORBITALES MOLECULAIRES SUR LES BIOPOLYMERES. III. CONDUCTIVITE DES POLYNUCLEOTIDES HOMOGENESFLURRY RL JR; BREEN DL.1972; INTERNATION. J. QUANTUM CHEM., SYMP.; U.S.A.; DA. 1972; NO 6; PP. 305-310; BIBL. 12 REF.Serial Issue

QUANTUM-MECHANICAL STUDIES ON THE CONFORMATION OF PHOSPHOLIPIDS. THE EFFECT OF WATER ON THE CONFORMATIONAL PROPERTIES OF THE POLAR HEADPULLMAN B; BERTHOD H; GRESH N et al.1975; F.E.B.S. LETTERS; NETHERL.; DA. 1975; VOL. 53; NO 2; PP. 199-204; BIBL. 31REFArticle

CALCULATION OF THE CIRCULAR DICHROISM OF DOUBLE-HELICAL NUCLEIC ACIDS. III. DEPENDENCE OF THE RESULTS ON THE CHOICE OF WAVE FUNCTIONS FOR PURINES AND PYRIMIDINESSTUDDERT DS; DAVIS RC.1974; BIOPOLYMERS; U.S.A.; DA. 1974; VOL. 13; NO 7; PP. 1405-1416; BIBL. 25REF.Article