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 (...
Bulk samples and the physicochemical separates were subjected to analysis for 31 elements using neutron activation. The concentrations of Ca, Ce, Cs, La, Nd, Sb, Sm, and...关键词:fractionation Sample processing sewage sludge soil trace elements ...
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 ...
In our model the presence of defective elements in a test set $Q$ can be recognized if and only if their number is large enough compared to the size of $Q$. More precisely for a test $Q$ the answer is yes if and only if there are at least $α|Q|$ defective elements in $Q$ for...
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, .....
In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to ... YX Yao,J Liu,CZ Wang,... - 《Physical Review B》 被引量: 2发表: 2014年 Density-matrix renormalization group: a pedagogical introductio...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals ...
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
Multiple elements of the same type, allow for comparison of the influence of high-pressure. We believe that these parameters may determine His as an ideal candidate for high-pressure investigations at distinct atomic level. High-pressure investigations combined with charge density analysis Except for ...
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...