Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Aldi Asmadi"'
Publikováno v:
Journal of Molecular Liquids. 188:245-251
We report a molecular dynamics simulation of liquid water using the SWM4-NDP polarizable water model that belongs to the class of Drude oscillator type models. Generally, parameterisation protocols currently used for this type of models implicitly as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b25d4272ca00c46885e9569a62ad8d84
https://doi.org/10.1016/j.molliq.2013.09.026
https://doi.org/10.1016/j.molliq.2013.09.026
Publikováno v:
Journal of Molecular Liquids. 180:65-69
We calculated bulk properties of polarizable SWM4-NDP water model at elevated temperature and pressure. Density, self-diffusion coefficient, static dielectric constant and local ordering of water molecules are calculated for different temperatures (2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2954585f80d1a09c811a67e98837ab3
https://doi.org/10.1016/j.molliq.2012.12.023
https://doi.org/10.1016/j.molliq.2012.12.023
Autor:
Aldi Asmadi, Pascale Girard, Marcus A. Neumann, John Kendrick, Frank J. J. Leusen, Marc-Antoine Perrin
Publikováno v:
The Journal of Physical Chemistry B. 113:16303-16313
In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crysta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b161d28938e6ad3c7d72b3507f3c9c8a
https://doi.org/10.1021/jp906971h
https://doi.org/10.1021/jp906971h
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 16(42)
A crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of methyl groups) is presented. A tailor-made force field (TMFF; a non-transferable force field spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::385f69688b517d3229ff43697aae5f14
https://pubmed.ncbi.nlm.nih.gov/20857394
https://pubmed.ncbi.nlm.nih.gov/20857394
Publikováno v:
Physical chemistry chemical physics : PCCP. 12(30)
A theoretical investigation of the packing stabilities of three small organic halogen compounds is presented based on a crystal structure prediction (CSP) study. Each compound has four identical halogen atoms (fluorine, chlorine, and bromine) and a f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64a4492a38cfda6992a3a309d6fb7749
https://pubmed.ncbi.nlm.nih.gov/20532368
https://pubmed.ncbi.nlm.nih.gov/20532368
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 8/14/2010, Vol. 12 Issue 30, p8571-8579, 9p