PLUMP
发表于 2025-4-1 04:06:19
,Electron Correlation: Quantum Chemistry’s Holy Grail,e birth of quantum chemistry. Interestingly, their trial wave function for the ground st ate of H. includes only . configurations, ., by excluding explicitly . configurations. Namely, being .. (.) the orbital centered on nucleus ., the Heitler and London ansatz is, . where . = (., . ) is the composi
RALES
发表于 2025-4-1 07:19:19
What can Tell Topological Approaches on the Bonding in Transition Metal Compounds, approaches such as the Atoms in Molecules (AIM) theory or the Electron Localization function (ELF) analysis offer an orbital independent framework enabling the partition of the molecular position space into basins of attractors bearing a chemical signification. It is then possible to recover famili
苦笑
发表于 2025-4-1 11:31:02
Metal-DNA Interactions,ecules and present skin hazards to humans when they penetrate as metal ions or metal compounds from the environment. However, the life metals, such as, Na., K., Mg., Ca., Fe., Cu. are beneficial and essential for cells and the organism [.–.]. The metals constitute 80% of the elements of the Periodic
我怕被刺穿
发表于 2025-4-1 16:46:51
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Subjugate
发表于 2025-4-1 19:09:25
Electronic Properties, Spectroscopic Properties and Monomolecular Isomerization Processes of Protot chosen substance in many OLEDs which have hit the market. Alq. meridianal and facial isomers ground state and spectroscopic properties have been studied by DFT and TD-DFT computations. The differences between the two isomers have been compared with the differences between δ-phase crystals and merid
整洁漂亮
发表于 2025-4-2 02:38:08
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初次登台
发表于 2025-4-2 06:13:11
DFT-Investigations of Intermediates in Catalytic Reactions,between unsaturated organic molecules and transition metal atoms or ions. From these calculations one can get some information about the role of transition metals during catalytic chemical reactions..Many of the chemical reactions are influenced by catalytic conditions. More than 90 % of the industr