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BIRIUKOV, D. KROUTIL, O. PREDOTA, M. CHVAL, Z. KABELÁČ, M.
Originální název
Modelling of solid-liquid interactions using scaled charges in accord with the Electronic continuum correction
Typ
abstrakt
Jazyk
angličtina
Originální abstrakt
Interactions between mineral surfaces and aqueous solutions play an important role in a wide range of natural and industrial phenomena. Over the last years, a lot of scientific attention has been devoted to the exploring of structural and dynamical properties of various compounds in the interfacial and bulk regions. For such purpose, many experimental techniques like non-linear spectroscopy and X-ray reflectivity have been applied to investigate the origin of processes occurring at the mineral-fluid interface. With that, well-known theoretical approaches such as quantum chemical calculations and classical molecular dynamics (CMD) have allowed us to explain these interactions at the atomic and molecular level.
Klíčová slova
modelling;rutile;solid-liquid interaction
Autoři
BIRIUKOV, D.; KROUTIL, O.; PREDOTA, M.; CHVAL, Z.; KABELÁČ, M.
Vydáno
18. 3. 2018
Nakladatel
AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Místo
WASHINGTON, DC, USA
ISSN
0065-7727
Periodikum
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Ročník
255
Číslo
231
Stát
Spojené státy americké
Strany počet
2
BibTex
@misc{BUT170311, author="Denys {Biriukov} and Ondřej {Kroutil} and Milan {Predota} and Zdenek {Chval} and Martin {Kabeláč}", title="Modelling of solid-liquid interactions using scaled charges in accord with the Electronic continuum correction", year="2018", journal="ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY", volume="255", number="231", pages="2", publisher="AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA", address="WASHINGTON, DC, USA", issn="0065-7727", note="abstract" }