Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry
We propose a calculation scheme that accelerates QM/MM simulations of solvated systems. This new approach is based on the adiabatic approximation whereby the solute degrees of freedom are separated from those of the solvent. More specifically, we assume that the solute electron density remains const...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Chemical Society (ACS)
2018
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| Online Access: | http://hdl.handle.net/1721.1/115111 https://orcid.org/0000-0003-1487-2910 https://orcid.org/0000-0001-7111-0176 |