期刊
CHEMPHYSCHEM
卷 7, 期 9, 页码 1848-1870出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200600128
关键词
ab initio calculations; hydrogen bonds; isotope; effects; molecular dynamics; proton transport
In the lost decade, ab initio simulations and especially Car-Parrinello molecular dynamics have significantly contributed to the improvement of our understanding of both the physical and chemical properties of water, ice, and hydrogen-bonded systems in general. At the heart of this family of in silico techniques lies the crucial idea of computing the many-body interactions by solving the electronic structure problem on the fly as the simulation proceeds, which circumvents the need for pre-parameterized potential models. In particular, the field of proton transfer in hydrogen-bonded networks greatly benefits from these technical advances. Here, several systems of seemingly quite different nature and of increasing complexity such as Grotthuss diffusion in water, excited-state proton-transfer in solution, phase transitions in ice, and protonated water networks in the membrane protein bacteriorhodopsin, are discussed in the realms of a unifying viewpoint.
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