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26 积分 2023-08-29 加入
Density functional theory with London dispersion corrections
3天前
已完结
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability
12天前
已完结
B97-3c: A revised low-cost variant of the B97-D density functional method
20天前
已完结
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
21天前
已完结
Property-optimized Gaussian basis sets for molecular response calculations
21天前
已完结
Radium Revisited: Revitalization of the Coordination Chemistry of Nature’s Largest 2+ Cation
24天前
已关闭
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra
30天前
已完结
Mechanistic Study of Radium Adsorption onto Goethite
30天前
已完结
Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study
30天前
已完结
Basis set convergence of the coupled-cluster correction, $\delta _{\text{MP2}}^{\text{CCSD(T)}}$δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
1个月前
已完结
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