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
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
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
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
Ambient-Temperature Isolation of a Compound with a Boron-Boron Triple BondBRAUNSCHWEIG, Holger; DEWHURST, Rian D; HAMMOND, Kai et al.Science (Washington, D.C.). 2012, Vol 336, Num 6087, pp 1420-1422, issn 0036-8075, 3 p.Article
Evaluation of methods to predict reactivity of gold nanoparticlesALLISON, Thomas C; TONG, Yuye J.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 28, pp 12858-12864, issn 1463-9076, 7 p.Article
Effects of multi orbital contributions in the angular-dependent ionization of molecules in intense few-cycle laser pulsesVON DEN HOFF, P; ZNAKOVSKAYA, I; ZHEREBTSOV, S et al.Applied physics. B, Lasers and optics (Print). 2010, Vol 98, Num 4, pp 659-666, issn 0946-2171, 8 p.Conference Paper
Supramolecular architecture in a disordered perhydrotriphenylene inclusion compound from diffuse X-ray diffraction dataBÜRGI, H. B; HAUSER, J; WEBER, T et al.Crystal growth & design. 2005, Vol 5, Num 6, pp 2073-2083, issn 1528-7483, 11 p.Article
Effect of backbond oxidation on silicon nanocrystallitesRAMOS, L. E; FURTHMÜLLER, J; BECHSTEDT, F et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 3, pp 033311.1-033311.4, issn 1098-0121Article
To what extent can design of molecular precursors control the preparation of high tech oxides?HUBERT-PFALZGRAF, Liliane G.Journal of material chemistry. 2004, Vol 14, Num 21, pp 3113-3123, issn 0959-9428, 11 p.Article
Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systemsNEESE, Frank.The Journal of physics and chemistry of solids. 2004, Vol 65, Num 4, pp 781-785, issn 0022-3697, 5 p.Conference Paper
The electronic structure and its theoretical simulation of carbon nanotube with finited length. Part I: the frontier orbitals and its properties of short armchair nanotubesJUNQIAN LI; YONGFAN ZHANG; MINGXIN ZHANG et al.Chemical physics letters. 2002, Vol 364, Num 3-4, pp 328-337, issn 0009-2614, 10 p.Article