Lv5
1400 积分 2021-11-23 加入
Generalized energy-based fragmentation TDDFT-ris method and its application to electronic spectra and asymmetry factors of large systems
4天前
已关闭
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
5个月前
已完结
REST: Embracing the rust programming language for modern electronic structure theory
7个月前
已关闭
An effective exchange potential for the Hartree-fock ground state energy in a solid
8个月前
已关闭
A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state
8个月前
已完结
Metal-organic framework MIL-101(Fe)–NH2 as an efficient host for sulphur storage in long-cycle Li–S batteries
1年前
已完结
MOF [NH2-MIL-101(Fe)] as a powerful and reusable Fenton-like catalyst
1年前
已完结
Free-Radical and Non-Free-Radical Based Reaction Pathways of Iodide Oxidation by Hydrogen Peroxide in Acid Solution–Ab Initio Calculations
1年前
已完结
Magnetic Shielding of Nuclei in Molecules
1年前
已完结
Relativistic Theory of EPR and (p)NMR
1年前
已完结
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