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@inbook{1228051,
author = {Vácha, Robert and Uhlig, Frank and Jungwirth, Pavel},
address = {Hoboken},
booktitle = {Advances in Chemical Physics},
doi = {http://dx.doi.org/10.1002/9781118755815.ch02},
editor = {S. A. Rice and A. R. Dinner},
keywords = {aqueous interfaces; computational approaches; electronic structure approach; ionic charges; polarization},
howpublished = {tištěná verze "print"},
language = {eng},
location = {Hoboken},
isbn = {978-1-118-75577-8},
pages = {69-95},
publisher = {John Wiley & Sons, Inc.},
title = {Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment},
url = {http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary},
year = {2014}
}
TY - CHAP
ID - 1228051
AU - Vácha, Robert - Uhlig, Frank - Jungwirth, Pavel
PY - 2014
TI - Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment
VL - Volume 155
PB - John Wiley & Sons, Inc.
CY - Hoboken
SN - 9781118755778
KW - aqueous interfaces
KW - computational approaches
KW - electronic structure approach
KW - ionic charges
KW - polarization
UR - http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary
L2 - http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary
N2 - It briefly describes technical problems connected with polarizable force fields stemming from the fact that polarization is an inherently many-body electronic effect, which can be only approximately accounted for using atomic polarizabilities and assuming a linear polarization response. A computationally cheap way to completely circumvent such issues is to account for ab initio molecular dynamics (AIMD), where polarization is consistently accounted for within an explicit electronic structure approach. It reviews two recent case studies of charged particles at aqueous interfaces, both of them accompanied with controversies. The first concerns the interfacial behavior of one of the inherent water ions—hydroxide. The second is about the surface structure and energetics of the hydrated electron as a representative of a nonclassical charged particle characterized by a soft electronic cloud. The chapter concludes with a discussion on the developments expected in the field in the near future.
ER -
VÁCHA, Robert, Frank UHLIG and Pavel JUNGWIRTH. Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment. In S. A. Rice and A. R. Dinner. \textit{Advances in Chemical Physics}. Hoboken: John Wiley \&{} Sons, Inc., 2014, p.~69-95. Volume 155. ISBN~978-1-118-75577-8. Available from: https://dx.doi.org/10.1002/9781118755815.ch02.
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