Pecul M, Ruud K, Helgaker T (2004) Density functional theory calculation of electronic circular dichroism using London orbi- tals. Chem Phys Lett 388:110-119Pecul, M., Ruud, K. and Helgaker, T. (2004) Density functional theory calculation of electronic circular dichroism using London ...
1) Density functional theory(DFT)calculation 密度泛函理论(DFT)计算2) density functional theory(DFT) 密度泛函理论(DFT) 1. 20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory. 应用密度泛函理论(DFT...
Experimental studies and density-functional theory (DFT) calculation clarified the role of well-dispersed Ni active sites in enhanced photodegradation, which ... G Wen,Q Peng,C Yuan,... - 《Nanoscale》 被引量: 0发表: 0年 加载更多来源
The molecular structure and conformational analysis of 1,2,7-thiadiazapane conformers were investigated by density functional theory (DFT) calculations at the B3LYP/cc-pVDZ level of theory. Four twist-chair (TC), six twist-boat (TB), two boat (B), two chair (C) and four twist (T) co...
Densityfunctionaltheoryforcalculationofelasticpropertiesoforthorhombiccrystals:ApplicationtoTiSi2P.Ravindran,a)LarsFast,P.A.Korzhavyi,andB.J..
zone for the self-consistent calculation and 10000 k points for optical properties calculation, and make harmonic expan- sion up to l max = 10 in each of the atomic spheres, and set R mt ∗k max =7. The self-consistent calculations are considered ∗ Project supported by the Fundamental...
Method of calculation In the present study, density functional theory [16] calculations at B3LYP [17] level with compact effective potential (CEP-121G) [18], [19] basis set have been used in order to investigate the ground state structural properties and energetics of isolated neutral ZnmTen ...
The density functional theory (DFT) has been used to calculate the total energy of Kesterite developed from Material Studio - CASTEP. The general gradient approximation (GGA) has been choosing to treat the exchange-correlation. The structure of kesterite has been developed by determining its space...
Density Functional Theory Calculation of Electronic Structure of Fe-N-C, Fe-O-C, Fe-P-C, Fe-S-C Single-atom Catalysts Systems In order to investigate the electronic structure of the four SACs, we examined the HOMO LUMO gap values for each system. In addition, we plotted the corresponding...
648 presents a Monte-Carlo calculation of the exchange-correlation hole in silicon and considers the coupling-constant dependence discussed in the next section. For electrons with spin 1/2, each spatial coordinate is associated with a spin index that has two values ±(1/2) or “↑” and “...