ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase
A new technique based on ONIOM method was implemented for simulation of liquids and solutions, in which exchange of solvents (XS) between subsystems (i.e. between QM and MM parts) is allowed. In this method, a switching layer sandwiched between 'high-level' and 'low-level' subsys...
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| Main Authors: | , |
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| Format: | Article |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/20132 |
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