All-atom molecular dynamics simulation with levels of polarization
Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. It is believed that, to produce reliable results, polarization effect must be included in MD simulation. In this thesis, several studies with MD simulation is conducted with different levels of polarizati...
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| Format: | Theses and Dissertations |
| Language: | English |
| Published: |
2015
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| Online Access: | https://hdl.handle.net/10356/62216 |
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| Institution: | Nanyang Technological University |
| Language: | English |