Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale biomolecular systems can be limited by computational expense of bo...
| Glavni autori: | , , , |
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| Daljnji autori: | |
| Format: | Članak |
| Jezik: | en_US |
| Izdano: |
American Chemical Society (ACS)
2017
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| Online pristup: | http://hdl.handle.net/1721.1/110571 https://orcid.org/0000-0001-9342-0191 |