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60 积分 2023-12-12 加入
The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
5天前
已完结
New Insights into Hydrosilylation of Unsaturated Carbon–Heteroatom (C═O, C═N) Bonds by Rhenium(V)–Dioxo Complexes
2个月前
已完结
Expanding the role of oxo-molybdenum(vi) catalysts: a DFT interpretation of X–H activation leading to reduction or oxidation
2个月前
已完结
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
2个月前
已完结
Effect of the damping function in dispersion corrected density functional theory
2个月前
已完结
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2个月前
已完结
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-class functionals and 12 other functionals
2个月前
已完结
The ORCA quantum chemistry program package
2个月前
已完结
Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
2个月前
已完结
Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis
2个月前
已完结
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