Results 51 to 60 of about 1,039 (144)
Spectral graph theory : from practice to theory [PDF]
, 2020 Graph theory is the area of mathematics that studies networks, or graphs. It arose from the need to analyse many diverse network-like structures like road networks, molecules, the Internet, social networks and electrical networks.
Farrugia, Alexander
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, 1993 The ground state spins of an interesting class of non-Kekulé molecules are predicted to be different from that obtained using simple Hückel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified
Radhakrishnan, T. P., T.P. Radhakrishnan
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Theoretical and experimental considerations on poly(dihalophenylene oxide)s
, 1988 The decomposition of copper(II) trihalophenoxides in acetonitrile yields poly(dihalophenylene oxide)s. A 1H n.m.r. study has shown that a bromine atom in the 4‐position of the trihalophenoxides results in polymers having higher linearity. Various dynamic
Kisakürek, Duygu
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Estudo teórico sobre o efeito de substituintes na interação cátion- em rutenofanos [PDF]
, 2013 Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2013Estudou-se, através de métodos de química teórica, o efeito do substituinte na interação ...
Garcia, Leone Carmo
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Visualization of the Jahn-Teller distortion using as platform the extended Hückel Theory
, 2017 Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2016/2017Teaching the Jahn-Teller theorem offers several challenges. For many students, the first encounter comes in coordination chemistry, which can be difficult due to the already ...
Sánchez Toledo, Jefferson
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Fully-angular polyhex chains with minimal total π-electron energy
, 2006 By Hückel molecular orbital (HMO) theory, the calculation of the total energy of all π-electrons in conjugated hydrocarbons can be reduced to that of E(G)=|λ1|+|λ2|+⋯+|λn|, where λi are the eigenvalues of the corresponding graph G.
Haizhen Ren +3 more
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The preferred conformation of noradrenaline and a consideration of the α-adrenergic receptor
, 1969 The preferred conformation of noradrenaline has been calculated using extended Hückel molecular orbital theory. The conformation was found to be identical to the previously calculated conformation of (—)-ephedrine in respect to the relation of the ...
Lemont B Kier
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EHMO CALCULATION FOR HYDROGEN ADSORPTION ON NI AND CU ATOM CLUSTERS
, 1977 The extended Hückel molecular orbital theory is applied to adsorption of atomic hydrogen on (111), (110) and (100) surfaces of Ni and Cu atom clusters containing up to ten atoms.
H. ITOH
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, 2017 Among the π-conjugated poly-p-phenylene wires, fluorene-based poly-p-phenylene (FPPn) wires have been extensively explored for their potential as charge-transfer materials in functional photovoltaic devices. Herein, we undertake a systematic study of the
Ivanov, Maxim V. +4 more
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