Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Fredrik Grote"'
Publikováno v:
AIP Advances, Vol 14, Iss 11, Pp 115123-115123-14 (2024)
A polarizable force field has been developed for molecular dynamics simulations of titanium dioxide in an aqueous environment. The force field uses the standard functional form with an additional term accounting for polarizability, i.e., induction in
Externí odkaz:
https://doaj.org/article/97dede34e40c4455b8ba6af26f3edfe0
Autor:
Fredrik Grote, Alexander P. Lyubartsev
Publikováno v:
Nanoscale. 14:16536-16547
An ab initio molecular dynamics simulation of a TiO2 nanoparticle fully immersed in water demonstrates the role of surface defects in water dissociation and elucidates water structure and dynamics at the surface.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7139ca74f3625a797287cb0e1979cea
https://doi.org/10.1039/d2nr02354g
https://doi.org/10.1039/d2nr02354g
Publikováno v:
Physical Chemistry Chemical Physics.
Binary mixtures of ethanol and phospholipids DOPC and DOPE have been investigated in a composition range relevant for topical drug delivery applications. This was done using a combined computer simulation...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65d21178113fbb8b202e4e073fe12b74
https://doi.org/10.1039/d3cp00425b
https://doi.org/10.1039/d3cp00425b
Autor:
Fredrik Grote, Alexander P. Lyubartsev
Publikováno v:
The Journal of Physical Chemistry. B
The molecular mechanics force field Slipids developed in a series of works by Jämbeck and Lyubartsev (J. Phys. Chem. B2012, 116, 3164–3179; J. Chem. Theory Comput.2012, 8, 2938–2948) generally provides a good description of various lipid bilayer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c66ee8e6d9c182e08330d6c29c56f699
https://doi.org/10.1021/acs.jpcb.0c06386
https://doi.org/10.1021/acs.jpcb.0c06386
Publikováno v:
The Journal of Physical Chemistry B. 122:8416-8428
In this work, we present results from molecular dynamics simulations of aqueous solutions of furfural and 5-hydroxymethylfurfural, which are important intermediates in the hydrothermal carbonization processes of biomass conversion. The computations w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bf2a48f138b790e08911c069c20408d
https://doi.org/10.1021/acs.jpcb.8b03350
https://doi.org/10.1021/acs.jpcb.8b03350
Publikováno v:
AIP Advances; Nov2024, Vol. 14 Issue 11, p1-14, 14p
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 6/21/2023, Vol. 25 Issue 23, p15571-15585, 15p
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 6/21/2023, Vol. 25 Issue 23, p15905-15915, 11p
Publikováno v:
Nanoscale; 11/28/2022, Vol. 14 Issue 44, p16329-16338, 10p
Publikováno v:
Nanoscale; 11/28/2022, Vol. 14 Issue 44, p16536-16547, 12p