The application of molecular orbital calculations to wood chemistry. III: The chorination of lignin model compoundsELDER, T. J; WORLEY, S. D.Holzforschung. 1985, Vol 39, Num 3, pp 173-179, issn 0018-3830Article

Origin of the so-called α-effectHUDSON, R. F; HANSELL, D. P; WOLFE, S et al.Journal of the Chemical Society. Chemical communications. 1985, Num 20, pp 1406-1407, issn 0022-4936Article

The role of lone pair interactions in the chemistry of the anomeric centre of monosaccharidesBOX, V. G. S.Heterocycles (Sendai). 1984, Vol 22, Num 4, pp 891-905, issn 0385-5414Article

The electronic structure of DNA related periodic polymersOTTO, P; CLEMENTI, E; LADIK, J et al.The Journal of chemical physics. 1983, Vol 78, Num 7, pp 4547-4551, issn 0021-9606Article

The poly-polyacene family of multi-phase π-network polymers in a valence-bond pictureSEITZ, W. A; KLEIN, D. J; SCHMALZ, T. G et al.Chemical physics letters. 1985, Vol 115, Num 2, pp 139-143, issn 0009-2614Article

A lignification mechanismHWANG, R. H.Journal of theoretical biology. 1985, Vol 116, Num 1, pp 21-44, issn 0022-5193Article

APROXIMACIONES NO-EMPIRICAS EN LA TEORIA LCAO-MO: FUNDAMENTOS Y APLICACIONES. = APPROXIMATIONS NON EMPIRIQUES DE LA THEORIE LCAO-MO: FONDEMENTS ET APPLICATIONSCARBO R; ARNAU C.1978; AFINIDAD; ESP.; DA. 1978; VOL. 35; NO 354; PP. 171-179; ABS. ANGL. CATALAN; BIBL. 32 REF.Article

A qualitative determination of the favourable nuclear pathway for the ground state decomposition of formyl-fluorideBACHIER, V; HALEVI, E. A; POLANSKY, O. E et al.Theoretica chimica acta. 1984, Vol 65, Num 2, pp 81-89, issn 0040-5744Article

Reaction of polycylic aromatic hydrocarbons (PAH) with nitrogen dioxide in solution: support for an electron-transfer mechanism of aromatic nitration based on correlations using simple molecular orbital theoryPRYOR, W. A; GLEICHER, G. J; COSGROVE, J. P et al.Journal of organic chemistry. 1984, Vol 49, Num 26, pp 5189-5194, issn 0022-3263Article

Crystal density predictions for nitramines based on quantum chemistryLING QIU; HEMING XIAO; XUEDONG GONG et al.Journal of hazardous materials. 2007, Vol 141, Num 1, pp 280-288, issn 0304-3894, 9 p.Article

UNIFIED THEORY OF THE THERMODYNAMIC AND KINETIC CRITERIA OF AROMATIC CHARACTER IN THE (4N+2) ANNULENESHADDON RC; FUKUNAGA T.1980; TETRAHEDRON LETTERS; GBR; DA. 1980; VOL. 21; NO 13; PP. 1191-1192; BIBL. 9 REF.Article

STRUCTURE DU CATION DIAZONIUMKOTOV AV; LEBEDEV VL.1977; ZH. FIZ. KHIM.; S.S.S.R.; DA. 1977; VOL. 51; NO 10; PP. 2492-2494; BIBL. 15 REF.Article

Molecular orbital interpretation of thymine/graphite nc-AFM imagesKOMIYAMA, Masaharu; UCHIHASHI, Takayuki; SUGAWARA, Yasuhiro et al.Surface and interface analysis. 2001, Vol 32, Num 1, pp 53-56, issn 0142-2421Conference Paper

A program system for ab initio MO calculations on vector and parallel processing machines. III: Integral reordering and four-index transformationWIEST, R; DEMUYNCK, J; BENARD, M et al.Computer physics communications. 1991, Vol 62, Num 1, pp 107-124, issn 0010-4655, 18 p.Article

Molecular mechanical studies on left- and right-handed B-DNAPATTABIRAMAN, N; RAO, S. N; SCOTT, K et al.Biopolymers. 1987, Vol 26, Num 3, pp 403-414, issn 0006-3525Article

Molecular orbital investigation of dimer formations of bacteriochlorophy a. Model configurations for the primary donor of photosynthesisPLATO, M; TRANKLE, E; LUBITZ, W et al.Chemical physics. 1986, Vol 107, Num 2-3, pp 185-196, issn 0301-0104Article

Substituents at the C₁₃ position of retinal and their influence on the function of bacteriorhodopsinTAVAN, P; SCHULTEN, K; GARTNER, W et al.Biophysical journal. 1985, Vol 47, Num 3, pp 349-355, issn 0006-3495Article

The polarization of an enzyme by an inhibitor. The influence of boronic acid on residues in α-chymotrypsin AHOLMES, R. E; RICHARDS, W. G; LAMBROS, S. A et al.Journal of molecular structure. 1985, Vol 121, pp 273-279, issn 0022-2860Article

Photophysical probes of intramolecular interactions responsible for asymmetric inductionWHITESELL, J. K; YOUNATHAN, J. N; HURST, J. R et al.Journal of organic chemistry. 1985, Vol 50, Num 26, pp 5499-5503, issn 0022-3263Article

Models for the chromophore structure of the phototransformation intermadiates of PEA phytochrome in vitroSUGIMOTO, T; INOUE, Y; SUZUKI, H et al.Photochemistry and photobiology. 1984, Vol 39, Num 5, pp 697-702, issn 0031-8655Article

Structure of the iron pentacarbonyl anionANDERSON, A. B; DAE BOK KANG.Inorganic chemistry (Print). 1984, Vol 23, Num 8, pp 1170-1172, issn 0020-1669Article

Modified milk-stool on wurtzite layer model for Si(111) 7×7 surface reconstructionSNYDER, L. C.Surface science. 1984, Vol 140, Num 1, pp 101-107, issn 0039-6028Article

Calcul par la méthode LCAO MO de l'état lié de l'électron dans le champ d'un dipôle électriqueMIRONOV, S. L.Žurnal fizičeskoj himii. 1984, Vol 58, Num 11, pp 2861-2862, issn 0044-4537Article

On the relation between semi-empirical MO methods and rigorous methods in quantum chemistryLINDHOLM, E; ASBRINK, L; MANNE, R et al.Physica scripta (Print). 1983, Vol 28, Num 3, pp 377-380, issn 0031-8949Article

The control of chemical reactivityKLOPMAN, G.Journal of molecular structure. 1983, Vol 103, pp 121-129, issn 0022-2860, specArticle