Application of molecular models to electronic structure calculations of defects in oxide crystals. I: Parametrization of the modified INDO methodSHLUGER, A.Theoretica chimica acta. 1985, Vol 66, Num 6, pp 355-363, issn 0040-5744Article

Conformations and barriers to internal rotation in trans-diarylethylenes: theoretical investigation using a new INDO-type method (C-INDO)BARALDI, I; MOMICCHIOLI, F; PONTERINI, G et al.Journal of molecular structure. 1984, Vol 110, Num 3-4, pp 187-202, issn 0022-2860Article

MODEL FOR A THREE-CENTER DECOMPOSITION REACTION. I. PERFLUORODIAZIRINETSCHUIKOW ROUX E; JUNG KH.1975; INTERNATION. J. CHEM. KINET.; U.S.A.; DA. 1975; VOL. 7; NO 5; PP. 649-660; BIBL. 25 REF.Article

THE INDO AND CNDO/2 SCF LCAO MO CALCULATION OF INTERMOLECULAR FORCES AND THEIR PAIRWISE ADDITIVITY.HASHIMOTO M; ISOBE T.1974; BULL. CHEM. SOC. JAP.; JAP.; DA. 1974; VOL. 47; NO 1; PP. 40-44; BIBL. 32 REF.Article

ANALYSE CONFORMATIONNELLE THEORIQUE DU BIAZIRIDYLE.PELISSIER M; LABARRE JF; LEIBOVICI C et al.1974; J. MOLEC. STRUCT.; NETHERL.; DA. 1974; VOL. 20; NO 3; PP. 421-428; ABS. ANGL.; BIBL. 7 REF.Article

MATRIX REACTIONS OF CESIUM ATOMS WITH OXYGEN MOLECULES. INFRARED SPECTRUM AND VIBRATIONAL ANALYSIS OF CO⁺O₂^-. INFRARED OBSERVATION OF CS⁺O₂^2-CS⁺ AND CS⁺O₄^-. THEORETICAL STRUCTURE ELUCIDATION OF M⁺O₄^-ANDREWS L; JENN TAI HWANG; TRINDLE C et al.1973; J. PHYS. CHEM.; U.S.A.; DA. 1973; VOL. 77; NO 8; PP. 1065-1073; BIBL. 27 REF.Serial Issue

Crystal lattice energy of ammonium and methanaminium chloridesLUBKOWSKI, J; BLAZEJOWSKI, J.Journal of thermal analysis. 1990, Vol 36, Num 6, pp 2009-2013, issn 0368-4466Article

Some INDO parameterised Mo calculations of cobalt nuclear shielding in some diamagnetic hexacoordinate cobalt(III) complexesLAMPHUN, B. N; WEBB, G. A.Journal of molecular structure. 1983, Vol 104, Num 1-2, pp 191-196, issn 0022-2860Article

A method for the calculation of improved band gaps in the crystal orbital formalismBÖHM, M. C.Solid state communications. 1983, Vol 46, Num 9, pp 709-712, issn 0038-1098Article

The electron spin resonance spectrum of γ-irradiated deoxyribonucleic acid: a novel interpretation based on molecular orbital calculations and computer simulationsFAUCITANO, A; MELE, A; BUTTAFAVA, A et al.Perkin transactions. 2. 1985, Num 3, pp 329-332, issn 0300-9580Article

Fragmentation rates of aromatic radical anions and the π^*-σ^* orbital crossing pointVILLAR, H. O; CASTRO, E. A; ROSSI, R. A et al.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1984, Vol 39, Num 1, pp 49-54, issn 0340-4811Article

Electron paramagnetic resonance and INDO-MO studies of 2-methylbutane, 3-methylpentane and 3-methylhexane cations produced in several halocarbon matrices γ-irradiated at 77 KOHTA, N; SHIOTANI, M; ICHIKAWA, T et al.Journal of the Chemical Society. Faraday transactions. 1991, Vol 87, Num 24, pp 3869-3874Article

Electronic excitation in poly(di-n-hexylsilane)KLINGENSMITH, K. A; DOWNING, J. W; MILLER, R. D et al.Journal of the American Chemical Society. 1986, Vol 108, Num 23, pp 7438-7439, issn 0002-7863Article

Theoretical reactivity of tolylene-2,4-diisocyanate and tolylene-2,6-diisocyanate, and structures of oligomers contained in the products of conversion of tolylene-2,4-diisocyanate into urethane and biuret derivativesCZERWINSKI, W; CIEMNIAK, G.Die Angewandte makromolekulare Chemie. 1985, Vol 134, pp 23-35, issn 0003-3146Article

A QUANTUM CHEMICAL STUDY OF AN ISOGERMACRONE-TYPE MOLECULENEYKOV GD; BOZHKOVA NV; ORAHOVATS AS et al.1982; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1982; VOL. 90; NO 3-4; PP. 279-282; BIBL. 15 REF.Article

PORPHYRINS. XLII: GROUND AND EXCITED STATE CALCULATIONS ON THE ISOMERS OF FREE BASE PORPHINE AND SIROHYDROCHLORINRAWLINGS DC; DAVIDSON ER; GOUTERMAN M et al.1982; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1982; VOL. 61; NO 3; PP. 227-241; BIBL. 16 REF.Article

Molecules in an electric field: some structural and spectroscopic consequencesMANAS BANERJEE; SANKAR PRASAD BHATTACHARYYA.International journal of quantum chemistry. 1987, Vol 32, Num 1, pp 61-69, issn 0020-7608Article

The INDO/2-AHP (average hole potential) method for excited states: comparison with the simple INDO/2-HP (hole potential) methodMANAS BANERJEE; SANKAR PRASAD BHATTACHARYYA.International journal of quantum chemistry. 1985, Vol 28, Num 5, pp 565-571, issn 0020-7608Article

AN MO CALCULATION OF THE REACTION PATH OF A SYMMETRY-DISFAVORED 1,3-SIGMATROPIC REARRANGEMENT.MINATO T; INAGAKI S; FUJIMOTO H et al.1977; BULL. CHEM. SOC. JAP.; JAP.; DA. 1977; VOL. 50; NO 7; PP. 1651-1656; BIBL. 14 REF.Article

THEORETICAL INVESTIGATION OF THE DIBORANYL RADICAL B₂H₅.EDLUND O; SOHMA J.1975; MOLEC. PHYS.; G.B.; DA. 1975; VOL. 29; NO 4; PP. 1129-1239; BIBL. 8 REF.Article

DETERMINATION DE LA STRUCTURE ELECTRONIQUE DE L'ION PROPYLENE-BENZENIUM PAR LA METHODE SEMI-EMPIRIQUE INDO: SITE PREFERENTIEL D'ATTAQUE NUCLEOPHILELOUPY A; ANCIAN B.1975; TETRAHEDRON LETTERS; G.B.; DA. 1975; NO 11; PP. 951-954; BIBL. 16 REF.Article

RELATION ENTRE LA CHARGE EFFECTIVE DE L'ATOME DANS LA MOLECULE ET LE DEPLACEMENT CHIMIQUE DES NOYAUX ¹³C DANS LES SPECTRES RMNSOLKAN VN; SERGEEV NM.1975; VEST. MOSKOV. UNIV., 2; S.S.S.R.; DA. 1975; VOL. 16; NO 1; PP. 95-98; ABS. ANGL.; BIBL. 18 REF.Article

HARMONIC FORCE FIELDS FROM MOLECULAR ENERGY CALCULATIONS. TESTS OF A METHOD USING INDO AND MINDO/2 SEMIEMPIRICAL MOLECULAR ENERGIES.NELANDER B; RIBBEGARD G.1974; J. MOLEC. STRUCT.; NETHERL.; DA. 1974; VOL. 20; NO 3; PP. 325-333; BIBL. 35 REF.Article

IS THE RADICAL CLF₄ PLANAR OR NOT.GREGORY AR.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 60; NO 9; PP. 3713-3714; BIBL. 17 REF.Article

ON THE STRUCTURE OF THE RADICAL SF₅.GREGORY AR.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 28; NO 4; PP. 552-554; BIBL. 12 REF.Article