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On the mechanism of metal-catalyzed epoxidation: a model for the bonding in peroxo-metal complexesBACH, R. D; WOLBER, G. J; CODDENS, B. A et al.Journal of the American Chemical Society. 1984, Vol 106, Num 20, pp 6098-6099, issn 0002-7863Article

The second-order Jahn-Teller effectPEARSON, R. G.Journal of molecular structure. 1983, Vol 103, pp 25-34, issn 0022-2860, specArticle

Quantum transport through a C60-X molecular bridge with the extra atom at the centerMISHRA, Subodha.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 7, pp 075421.1-075421.3, issn 1098-0121Article

Structure-function relationships for β, the first molecular hyperpolarizabilityRISSER, S. M; BERATAN, D. N; MARDER, S. R et al.Journal of the American Chemical Society. 1993, Vol 115, Num 17, pp 7719-7728, issn 0002-7863Article

Advances in quantum molecular sciences. A tribute to Kenichi FukuiLOWDIN, P.-O.Journal of molecular structure. 1983, Vol 103, pp 3-24, issn 0022-2860, specArticle

Graph-theoretic independence as a predictor of fullerene stabilityFAJTLOWICZ, S; LARSON, C. E.Chemical physics letters. 2003, Vol 377, Num 5-6, pp 485-490, issn 0009-2614, 6 p.Article

Correlation found between the HOMO-LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenesAIHARA, J.-I.PCCP. Physical chemistry chemical physics (Print). 2000, Vol 2, Num 14, pp 3121-3125, issn 1463-9076Article

Mechanism of the hydrogenation of nitrobenzene : The quantum-chemical approachKOCHETOVA, L. B; KLYUYEV, M. V.Petroleum chemistry (1991). 1997, Vol 37, Num 5, pp 414-421, issn 0965-5441Article

Molecular orbital study on the gas-phase nucleophilic displacement on acyl chloridesYAMABE, S; MINATO, T.Journal of organic chemistry. 1983, Vol 48, Num 18, pp 2972-2975, issn 0022-3263Article

Optical high harmonic generation in C60ZHANG, G. P.Physical review letters. 2005, Vol 95, Num 4, pp 047401.1-047401.4, issn 0031-9007Article

Schematic potential energy for interaction between isobutene and zeolite mordeniteGARCIA-SERRANO, L. A; FLORES-SANDOVAL, C. A; ZARAGOZA, I. P et al.Journal of physics. Condensed matter (Print). 2004, Vol 16, Num 22, pp S2311-S2317, issn 0953-8984Conference Paper

A mean-field self-interaction correction in density functional theory: implementation and validation for moleculesCIOFINI, Ilaria; CHERMETTE, Henry; ADAMO, Carlo et al.Chemical physics letters. 2003, Vol 380, Num 1-2, pp 12-20, issn 0009-2614, 9 p.Article

Toward a theory of chemical reactivity based on the charge densityBADER, R. F. W; MACDOUGALL, P. J.Journal of the American Chemical Society. 1985, Vol 107, Num 24, pp 6788-6795, issn 0002-7863Article

The effect of substituents on ring size in cyclopolymerization: an explanation based on frontier orbital theoryLAI, Y; BUTLER, G. B.Journal of macromolecular science. Chemistry. 1984, Vol 21, Num 11-12, pp 1547-1566, issn 0022-233XArticle

GRENZORBITALE-IHRE BEDEUTUNG BEI CHEMISCHEN REAKTIONEN (NOBEL-VORTRAG) = ORBITALES FRONTIERES, LEUR IMPORTANCE POUR LES REACTIONS CHIMIQUES (CONFERENCE NOBEL)FUKUI K.1982; ANGEWANDTE CHEMIE; ISSN 0044-8249; DEU; DA. 1982; VOL. 94; NO 11; PP. 852-861; BIBL. 89 REF.Article

GENERAL PROPERTIES OF THE HARTREE-FOCK PROBLEM DEMONSTRATED ON THE FRONTIER ORBITAL MODEL. I. RELATION AMONG VARIOUS TYPES OF EXTREMA.BONACIC KOUTECKY V; KOUTECKY J.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 36; NO 3; PP. 149-161; BIBL. 30 REF.Article

THE PRESSURE-INDUCED BLACK PHOSPHORUS TO A7 (ARSENIC) PHASE TRANSFORMATION: AN ANALYSIS USING THE CONCEPT OF ORBITAL SYMMETRY CONSERVATIONBURDETT JK; LEE S.1982; JOURNAL OF SOLID STATE CHEMISTRY; ISSN 0022-4596; GBR; DA. 1982; VOL. 44; NO 3; PP. 415-424; BIBL. 8 REF.Article

GENERAL PROPERTIES IN THE HARTREE-FOCK PROBLEM DEMONSTRATED THE FONCTION ORBITAL MODEL. II. ANALYSIS OF THE CUSTOMARY ITERATIVE PROCEDURE.BONACIC KOUTECKY V; KOUTECKY J.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 36; NO 3; PP. 163-180; BIBL. 8 REF.Article

Understanding of the Buckling Distortions in SiliceneJOSE, Deepthi; DATTA, Ayan.Journal of physical chemistry. C. 2012, Vol 116, Num 46, pp 24639-24648, issn 1932-7447, 10 p.Article

Reconstruction of Molecular Orbital Densities from Photoemission DataPUSCHNIG, Peter; BERKEBILE, Stephen; FLEMING, Alexander J et al.Science (Washington, D.C.). 2009, Vol 326, Num 5953, pp 702-706, issn 0036-8075, 5 p.Article

Electronic conductance through organic nanowiresJALILI, S; RAFII-TABAR, H.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 16, pp 165410.1-165410.9, issn 1098-0121Article

Synthesis and electroluminescence of thiophene-based bipolar small molecules with different arylamine moietiesLEE, Tik H; TONGB, K. L; SO, S. K et al.Synthetic metals. 2005, Vol 155, Num 1, pp 116-124, issn 0379-6779, 9 p.Article

Controlled atomic doping of a single C60 moleculeYAMACHIKA, R; GROBIS, M; WACHOWIAK, A et al.Science (Washington, D.C.). 2004, Vol 304, Num 5668, pp 281-284, issn 0036-8075, 4 p.Article

3,4-Phenylenedioxythiophene (PheDOT): a novel platform for the synthesis of planar substituted π-donor conjugated systemsROQUET, Sophie; LERICHE, Philippe; PEREPICHKA, Igor et al.Journal of material chemistry. 2004, Vol 14, Num 9, pp 1396-1400, issn 0959-9428, 5 p.Article

Encapsulation of a luminescent zinc complex in a nanoporous channel hostZHANG, Lei Z; YING XIONG; PENG CHENG et al.Journal of material chemistry. 2001, Vol 11, Num 12, pp 2903-2905, issn 0959-9428Article

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