kw.\*:("Frontier orbital")
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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
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
Designing Aromatic SuperatomsSUN, Wei-Ming; YING LI; DI WU et al.Journal of physical chemistry. C. 2013, Vol 117, Num 46, pp 24618-24624, issn 1932-7447, 7 p.Article
Optimally stuffed fullerene structures of silicon nanoclustersJINLAN WANG; XIAOLAN ZHOU; GUANGHOU WANG et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 11, pp 113412.1-113412.4, issn 1098-0121Article
Tunable optical properties of icosahedral, dodecahedral, and tetrahedral clustersXIE, Rui-Hua; BRYANT, Garnett W; JIJUN ZHAO et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 12, pp 125422.1-125422.5, issn 1098-0121Article
Effect of structural randomness on the frontier states of polysilaneTAKEDA, K; MATSUMOTO, N.Journal of physics. C. Solid state physics. 1985, Vol 18, Num 33, pp 6121-6133, issn 0022-3719Article
Closo clusters with unusual electron numbers: the significance of frontier orbital degeneracies and bonding characteristicsO'NEILL, M. E; WADE, K.Journal of molecular structure. 1983, Vol 103, pp 259-268, 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
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
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
Epitaxial growth of aligned GaN nanowires and nanobridgesKYUNGKON KIM; HENRY, Tania; CUI, George et al.Physica status solidi. B. Basic research. 2007, Vol 244, Num 6, pp 1810-1814, issn 0370-1972, 5 p.Conference Paper
First-principles calculations of the electronic structure of one-dimensional C60 polymersBEU, Titus A; ONOE, Jun; HIDA, Akira et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 15, pp 155416.1-155416.5, issn 1098-0121Article
Closed-shell electronic requirements for condensed clusters of the group 11 elementsLIN, Z; KANTERS, R. P. F; MINGOS, D. M. P et al.Inorganic chemistry (Print). 1991, Vol 30, Num 1, pp 91-95, issn 0020-1669Article
Electron density, Kohn-Sham frontier orbitals, and Fukui functionsYANG, W; PARR, R. G; PUCCI, R et al.The Journal of chemical physics. 1984, Vol 81, Num 6, pp 2862-2863, issn 0021-9606Article
Charge displaced by a one-body potential in a fermion assembly in terms of the highest occupied stateDAWSON, K. A; MARCH, N. H.Physics letters. A. 1983, Vol 96, Num 9, pp 460-462, issn 0375-9601Article