Aqueous systems from first-principles : structure, dynamics and electron-transfer reactions
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 2006. === Includes bibliographical references (p. 127-141). === In this thesis, we show for the first time how it is possible to calculated fully from first-principles the diabatic free-energy surfaces of electron-transfer rea...
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| Format: | Others |
| Language: | English |
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Massachusetts Institute of Technology
2007
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| Online Access: | http://hdl.handle.net/1721.1/39561 |