Zobrazeno 1 - 4
of 4
pro vyhledávání: '"J. M. Heuft"'
Autor:
J. M. Heuft, Evert Jan Meijer
Publikováno v:
Physical Chemistry Chemical Physics, 8(26), 3116-3123. Royal Society of Chemistry
The aqueous solvation of hydrochloric acid is studied using density functional theory based molecular dynamics simulations at two concentrations. The large simulation boxes that we use allow us to investigate larger-scale structures such as the water
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9700b6bbb4de2c633e2a448bfe586879
https://hdl.handle.net/11245/1.259636
https://hdl.handle.net/11245/1.259636
Autor:
Evert Jan Meijer, J. M. Heuft
Publikováno v:
The Journal of Chemical Physics. 119:11788-11791
The aqueous solvation shell of chloride is studied using density functional theory based molecular-dynamics simulations. This method enables us to obtain a detailed understanding of the structural, dynamic and electronic properties of the system. Spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de4e6ee80b4eac54f3021c64f572b441
https://doi.org/10.1063/1.1624362
https://doi.org/10.1063/1.1624362
Autor:
Evert Jan Meijer, J. M. Heuft
Publikováno v:
The Journal of chemical physics. 122(9)
We use density functional theory based molecular-dynamics simulations to study the aqueous solvation of the fluoride anion. Our studies are focused on the first solvation shell and have resulted in detailed information on its structural and dynamical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fc1879dad0689dac48e8639dd2582c7
https://pubmed.ncbi.nlm.nih.gov/15836144
https://pubmed.ncbi.nlm.nih.gov/15836144
Autor:
Evert Jan Meijer, J. M. Heuft
Publikováno v:
The Journal of Chemical Physics. 123:094506
We study the solvation of iodide in water using density functional theory based molecular-dynamics simulations. Detailed analysis of the structural and dynamical properties of the first solvation shell is presented, showing a disruptive influence of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed6ef0151dcf1a6f44befe04049786cf
https://doi.org/10.1063/1.2013209
https://doi.org/10.1063/1.2013209