Y Fei,HK Mao,BO Mysen - 《Journal of Geophysical Research Atmospheres》 被引量: 553发表: 1991年 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 tr...
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 (...
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...
Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements:I.Electronic Structue,Vibronic Coupling,and Chemical Criteria for th... Reinen, Density Functional studies on the Lone Pair effect of the trivalent group (V) elements: I. Electronic structure, vibronic coupling...
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, .....
A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements We present a machine-learned (ML) model of kinetic energy for orbital-free density functional theory (OF-DFT) suitable for bulk light weight metals and com... J Lüder,M Ihara,S Manzhos ...
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...
Cluster analysis is aimed at classifying elements into categories on the basis of their similarity. Its applications range from astronomy to bioinformatics, bibliometrics, and pattern recognition. We propose an approach based on the idea that cluster centers are characterized by a higher density than ...
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
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...