Simulations of liquid ammonia based on the combined Quantum Mechanical/Molecular Mechanical (QM/MM) approach
Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, namely, HF/MM and B3LYP/MM, have been performed to investigate the local structure and dynamics of liquid ammonia. The most interesting region, a sphere containing a central reference molecule and all its near...
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| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/23166 |
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| Institution: | Mahidol University |