Zobrazeno 1 - 10
of 131
pro vyhledávání: '"Masuhiro Mikami"'
Publikováno v:
Journal of Chemical Physics; 4/22/2004, Vol. 120 Issue 16, p7557-7563, 7p, 2 Diagrams, 10 Graphs
Publikováno v:
Chemical Physics Letters. 506:221-225
Si nanosheets are a promising candidate material for nanoscale devices but a thorough understanding of their surface properties is still lacking. Here we find, using first-principles molecular-dynamics calculations, a new surface structure specific t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2ab273e8beb2aa01b716fc422f9d135
https://doi.org/10.1016/j.cplett.2011.03.004
https://doi.org/10.1016/j.cplett.2011.03.004
Publikováno v:
Chemical Physics. 367:20-26
We study the shear effect on the lamellar structure of surfactants in water using dissipative particle dynamics simulations. Starting from a lamellar structure without shear flow, we increase the shear rate and then decrease it stepwisely. A weak she
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f29b61968a1a1294bf2d38d084c9f11b
https://doi.org/10.1016/j.chemphys.2009.10.009
https://doi.org/10.1016/j.chemphys.2009.10.009
Publikováno v:
The Journal of Physical Chemistry B. 113:5617-5621
The stable geometries of fucose-benzene complex and the stabilization energies by formation of the complex (E(form)) were studied by ab initio molecular orbital calculations. The benzene ring has close contact with an O-H or C-H bond of fucose in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df3b8353a4b9cbe3bfdc7bbaa9c6be96
https://doi.org/10.1021/jp8093726
https://doi.org/10.1021/jp8093726
Publikováno v:
Chemical Physics Letters. 468:260-263
Comparative molecular dynamics calculations of the fluorinated and the non-fluorinated phospholipid bilayers have been carried out to examine the fluorination effects on hydration structure and lipid dynamics. The fluorination of hydrophobic chain ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7db89371012ed090e806ee6e0914899
https://doi.org/10.1016/j.cplett.2008.12.001
https://doi.org/10.1016/j.cplett.2008.12.001
Publikováno v:
The Journal of Physical Chemistry B. 112:11305-11309
A molecular dynamics simulation of a partially fluorinated phospholipid bilayer has been carried out to understand the effects of fluorination of the hydrophobic chains on the structure and water permeability across the membrane. Fluorocarbon chains
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dc19e4ea3e635c4d423df6e8bf4d556
https://doi.org/10.1021/jp801057k
https://doi.org/10.1021/jp801057k
Publikováno v:
Molecular Physics. 106:1621-1629
The intermolecular interaction energies for the 1-butyl-3-methylimidazolium (bmim) and 1,3-dimethylimidazolium (dmim) complexes with halide anions were studied using the MP2/6-311G** level ab initio calculations. The DGDZVP basis set was used for iod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bbecefeccc8bd24768ea3f5b0cee6c12
https://doi.org/10.1080/00268970802258575
https://doi.org/10.1080/00268970802258575
Publikováno v:
Journal of the American Chemical Society. 129:8656-8662
Geometries and interaction energies of benzene complexes with pyridine, pyridinium, N-methylpyridinium were studied by ab initio molecular orbital calculations. Estimated CCSD(T) interaction energies of the complexes at the basis set limit were -3.04
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52fa104f14d6550231746cea9a7ab33f
https://doi.org/10.1021/ja071372b
https://doi.org/10.1021/ja071372b
Publikováno v:
Phys. Chem. Chem. Phys.. 9:643-650
We have performed molecular dynamics simulations of a bilayer formed by the synthetic archaeal lipid, diphytanyl phosphatidylcholine, in NaCl electrolyte solution at four different concentrations (0-4 M) to investigate how structural and dynamic prop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51cfaf5af0ac726b944379214a8b472e
https://doi.org/10.1039/b611543h
https://doi.org/10.1039/b611543h
Publikováno v:
Biophysical Journal. 89(5):3195-3202
Membranes composed of bipolar tetraether lipids have been studied by a series of 25-ns molecular dynamics simulations to understand the microscopic structure and dynamics as well as membrane area elasticity. By comparing macrocyclic and acyclic tetra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99936f4955d61847a2389d3493986731