Lv11
50 积分 2024-09-26 加入
Incremental scheme for high level electronic correlation calculations of large molecular clusters
2小时前
已完结
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
3小时前
已完结
Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes
3小时前
求助中
Insights into the modulation mechanisms of multiple active sites in a conjugated small molecule towards organic cathode capacity from first-principles
3小时前
已完结
Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes
3小时前
已完结
Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals
3小时前
已完结
Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions
4小时前
求助中
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
2个月前
已完结
Time-dependent DFT: Development of MRSF-TDDFT, applications, and future perspectives
2个月前
已关闭
Generalized energy-based fragmentation DLPNO-CCSD(T) approach at complete basis set limit and its application to benzene clusters
3个月前
已关闭
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