Density Functional Study of Tetra-Atomic Clusters and Complexes of the Group 16 Elements: Trends in Structure and Bonding 来自 ACS 喜欢 0 阅读量: 35 作者:Galina Orlova,John D. Goddard 摘要: Se4 and Te4 clusters, the intermolecular weakly bound charge-transfer complexes (Se2)(O2) and (...
Partitioning of ruthenium, rhodium, and palladium between spinel and silicate melt and implications for platinum group element fractionation trends High temperature (1450 and 1300掳C), one atmosphere trace element partitioning experiments were made in the CaO-MgO-SiO 2-Al 2O 3 system to investigate...
Bonding of Seven Carbonyl Groups to a Single Metal Atom: Theoretical Study of M(CO)n (M = Ti, Zr, Hf; n = 7, 6, 5, 4) The equilibrium geometries, thermochemistry, and vibrational frequencies of the homoleptic metal−carbonyls of the group 4 elements, M(CO)n (M = Ti, Zr, .....
Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criter... Reinen, Density Functional studies on the Lone Pair effect of the trivalent group (V) elements: I. Electronic structure, vibronic ...
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is lim
His was selected for its exceptional crystal quality and very high symmetry, I213. Despite regular system, the asymmetric unit consists of considerably high number of 12 atoms. There are four independent Oxygen atoms, two Ca, F and Li, and one Si and Be. Multiple elements of the same ...
We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent in... Y Zhao,DG Truhlar - 《Journal of Chemical Physics》 被引量: 2344发表: 2006年 QUICKSTEP: Fast and accurate density functional calculations...
Comparison of the wavelengths of absorption peaks [65,66] and the preferred wavelengths (λmax and λmin) for growth (Table S1 in the supplementary material online) of algae within a given megagroup reveals a relatively good spectral match. However, the wavelength of the highest absorp...
A primary goal of collective population behavior studies is to determine the rules governing crowd distributions in order to predict future behaviors in new environments. Current top-down modeling approaches describe, instead of predict, specific emergen
The spatial agglomeration of urban elements results in the center-periphery urban structure, but the difference in spatial gradients of socioeconomic and physical elements is unclear. This study investigates how urban land density (ULD) and nighttime light intensity (NLI) decline with the distance to...