Počet záznamů: 1
Advances in Chemical Physics
- 1.
SYSNO ASEP 0435841 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Charges at aqueous interfaces: Development of computational approaches in direct contact with experiment Tvůrce(i) Vácha, R. (CZ)
Uhlig, Frank (UOCHB-X) RID
Jungwirth, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 3 Zdroj.dok. Advances in Chemical Physics, 155. - Hoboken : Wiley, 2014 / Rice S. A. ; Dinner A. R. - ISBN 978-1-118-75577-8 Rozsah stran s. 69-95 Poč.str. 27 s. Poč.str.knihy 304 Forma vydání Tištěná - P Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova aqueous interfaces ; computational approaches ; electronic structure approach ; ionic charges ; polarization Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000348649200003 DOI 10.1002/9781118755815.ch02 Anotace This chapter 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2015
Počet záznamů: 1