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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

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

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

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

Relaxed Fukui function indices and their application to chemical reactivity problemsKORCHOWIEC, J; GERWENS, H; JUG, K et al.Chemical physics letters. 1994, Vol 222, Num 1-2, pp 58-64, issn 0009-2614Article

Comparison of soliton geometry and charge-density wave struture, and band gaps, between odd polyene and symmetrical polymethine cyanine (Brooker) ions and t-polyacetylene : SCF and model Hamiltonian approaches with implication for molecular wires and switchesREIMERS, J. R; CRAW, J. S; WONG, A et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1993, Vol 234-36, pp 51-57, issn 1058-725XConference Paper

Pair potentials, electron-pair repulsions, and the geometries of moleculesBURDETT, J. K; FASSLER, T. F.Inorganic chemistry (Print). 1991, Vol 30, Num 14, pp 2859-2868, issn 0020-1669Article

Work function and spectroscopic studies of interactions between conducting polymers and organic vaporsBLACKWOOD, D; JOSOWICZ, M.Journal of physical chemistry (1952). 1991, Vol 95, Num 1, pp 493-502, issn 0022-3654Article

[N]phenylenes : a theoretical studyTRINAJSTIC, N; SCHMALZ, T. G; ZIVKOVIC, T. P et al.New journal of chemistry (1987). 1991, Vol 15, Num 1, pp 27-31, issn 1144-0546Article

Structure of the Si45 clusterJELSKI, D. A; SWIFT, B. L; RANTALA, T. T et al.The Journal of chemical physics. 1991, Vol 95, Num 11, pp 8552-8560, issn 0021-9606Article

A difference technique for the study of electronic excitationsEL-ISSA, B. D.Journal of the Chemical Society. Chemical communications. 1989, Num 5, pp 290-293, issn 0022-4936, 4 p.Article

Why metalloid-substituted unsaturated compounds are coloredGREV, R. S; SCHAEFER, H. F.Journal of the American Chemical Society. 1989, Vol 111, Num 16, pp 6137-6139, issn 0002-7863, 3 p.Article

Facile preparation of g-C3N4 modified BiOCl hybrid photocatalyst and vital role of frontier orbital energy levels of model compounds in photoactivity enhancementSHAN SHI; GONDAL, M. A; AL-SAADI, A. A et al.Journal of colloid and interface science. 2014, Num 416, pp 212-219, issn 0021-9797, 8 p.Article

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