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1530 积分 2021-05-15 加入
cQTP25: A new exchange–correlation functional for core-electron ionization energy
2小时前
求助中
The structure, binding mechanism and properties of hollow layered and sandwiched TATB@C18 and TNT@C18 composites: a DFT study
28天前
已完结
On the use of reduced active space in CASSCF calculations
1个月前
已完结
A direct method for the location of the lowest energy point on a potential surface crossing
1个月前
已完结
Temperature dependent activation energy for electron transfer between biological molecules
1个月前
已完结
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
2个月前
已完结
Multiconfiguration perturbation theory with imaginary level shift
3个月前
已完结
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
3个月前
已完结
Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations
3个月前
已完结
An orbital-invariant internally contracted multireference coupled cluster approach
3个月前
已完结
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