Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding
Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding
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DOI:
10.1021/acs.jctc.9b01156
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发表时间:
2020-08
影响因子:
5.5
通讯作者:
Claudia I Viquez Rojas;L. Slipchenko
中科院分区:
文献类型:
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作者:
Claudia I Viquez Rojas;L. Slipchenko
Hybrid quantum mechanical and molecular mechanical (QM/MM) approaches facilitate computational modeling of large biological and materials systems. Typically, in QM/MM, a small region of the system ...