Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Jan Dočkal"'
Publikováno v:
The Journal of Physical Chemistry C. 123:26379-26396
Graphene-based applications often take place in aqueous environments, and they benefit from a molecular-level understanding of aqueous salt solutions in contact with graphene surfaces under different conditions. We study the aqueous solutions of elec
Publikováno v:
Journal of Molecular Liquids. 362:119659
Publikováno v:
Journal of Molecular Liquids. 281:225-235
Numerous microscopic definitions of hydrogen bonding have been proposed and employed in molecular simulations. They are typically based on various energetic, topological, and geometric criteria and require a specification of the cut-off values. The c
Publikováno v:
Journal of Molecular Liquids. 353:118776
Publikováno v:
Journal of Molecular Liquids. 338:116622
Molecular dynamics simulations are carried out to investigate the structure of a single poly(oxyethylene) (POE) chain in aqueous and methanolic solutions in a strong external electric field. The conformational changes of the polymer chain induced by
Publikováno v:
Collection of Czechoslovak Chemical Communications. 59:1408-1419
Condensation of 1,2-di-O-acetyl-3,5,6-tri-O-benzoyl-D-glucofuranose with N6-benzoyladenine, catalyzed with tin tetrachloride, afforded nucleoside I. Partial deacetylation of I, followed by mesylation, gave 9-(3,5,6-tri-O-benzoyl-2-O-methanesulfonyl-
Publikováno v:
Collection of Czechoslovak Chemical Communications. 58:241-243
Publikováno v:
Journal of Chemical Theory and Computation
The current state-of-the-art force fields (FFs) for Na+ and Cl−ions are not capable of simultaneously predicting the thermodynamic properties of the aqueous solution and the crystalline phase. This is primarily due to an oversimplification of the i