Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Simon W. de Leeuw"'
Publikováno v:
The Journal of Physical Chemistry Letters. 4:4085-4089
Dynamic heterogeneity was investigated for the first time in a conductive organic ionic plastic crystal by molecular dynamics simulation. A minority fraction of ions that possess above-average dynamics were identified in the plastic crystal phase. Th
Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
Publikováno v:
Molecular Simulation. 37:284-292
The self-referential method is a recently developed technique to compute the free energy of molecular crystals. In this paper, the method is extended to systems composed of nonlinear rigid molecules and applied to obtain the Helmholtz free energy of
Publikováno v:
Bulletin of the Korean Chemical Society. 30:857-862
We model lattice-mismatched group III-V semiconductor InxGa1-xAs alloys with the three-parameter anharmonic Kirkwood-Keating potential, which includes realistic distortion effect by introducing anharmonicity. Although the potential parameters were de
Publikováno v:
Chemical Engineering Science. 62:5110-5116
A continuum modeling approach is used to compare the yield of catalyst particles called monodisperse, and containing only nanopores (i.e., micropores or narrow mesopores), to the yield of the same nanoporous particles to which larger diffusion channe
Publikováno v:
The Journal of Physical Chemistry C. 111:6613-6620
The bulk phase of poly(p-xylylene) (PPX) at 295−595 K and isolated PPX chains at 195−995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics ha
Publikováno v:
The Journal of Physical Chemistry C. 111:3770-3777
We use computational Langevin dynamics simulations to show that the orientation of the dipolar rotors in a one-dimensional chain can be controlled using a local field. Flipping the direction of the field initiates a process in which each of the chain
Publikováno v:
Rsc Advances, 5, 33, pp. 26376-26382
Rsc Advances, 5, 26376-26382
Rsc Advances, 5, 26376-26382
A new method based on free energy calculations is proposed for discriminating between promoters that can form sI, sII, and sH hydrogen clathrates. The method is validated by comparing results of this computational approach to known experimental data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e71c14c49063aabc39ee56aad190dcd8
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/140573
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/140573
Autor:
Chris Oostenbrink, Yu Zhou, Wilfred F. van Gunsteren, Aldo Jongejan, Simon W. de Leeuw, Wilfred R. Hagen, Jaap A. Jongejan
Publikováno v:
Zhou, Y, Oostenbrink, C, Jongejan, A, van Gunsteren, W F, Hagen, W F, de Leeuw, S W & Jongejan, J A 2006, ' Computational study of ground-state chiral induction in small peptides: comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations ', Journal of Computational Chemistry, vol. 27, no. 7, pp. 857-867 . https://doi.org/10.1002/jcc.20378
Journal of Computational Chemistry, 27(7), 857-867. John Wiley and Sons Inc.
Journal of Computational Chemistry, 27(7), 857-867. John Wiley and Sons Inc.
The relative stabilities of homochiral and heterochiral forms of selected dipeptides, AA, AS, AC, AV, AF, AD, AK, tripeptides, AAA, AVA, and an acetylpentapeptide, AcGLSFA, have been calculated using thermodynamic integration protocols and the GROMOS
Publikováno v:
The Journal of Physical Chemistry B. 110:442-446
Processing digital signals on the molecular scale is of great interest. In this paper, we discuss the control of pulselike energy propagation through one-dimensional arrays of dipoles. Three systems are explored. In the first system, a chain of coaxi
Autor:
Wilfred R. Hagen, Jaap A. Jongejan, Yu Zhou, Wilfred F. van Gunsteren, Simon W. de Leeuw, Chris Oostenbrink
Publikováno v:
Molecular Physics. 103:1961-1969
The relative stability of homochiral (D,D or L,L) and heterochiral (D,L or L,D) dipeptides may have been a decisive factor in the evolutionary propagation of a symmetry-breaking event leading to the present-day predominance of L-amino acids in natura