Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Maurice Leslie"'
Publikováno v:
Historia Mexicana, 1977 Oct 01. 27(2), 260-272.
Externí odkaz:
https://www.jstor.org/stable/25135602
Autor:
Maurice Leslie
Publikováno v:
Molecular Physics. 106:1567-1578
DL_MULTI has been developed to extend the Molecular Dynamics simulation program DL_POLY to model rigid molecules whose intermolecular interactions include a distributed multipole model for the electrostatic interactions. The adaptations use anisotrop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c53a8c05516a921eadfaa45dbca8b413
https://doi.org/10.1080/00268970802175308
https://doi.org/10.1080/00268970802175308
Autor:
Sarah L. Price, Kenneth Shankland, Richard M. Ibberson, William I. F. David, Roland Boese, and C. Richard A. Catlow, Maurice Leslie, Charlotte K. Leech, Antonio Torrisi, Jordi Benet-Buchholz
Publikováno v:
The Journal of Physical Chemistry B. 112:3746-3758
The phase diagram of cyclopentane has been studied by powder neutron diffraction, providing diffraction patterns for phases I, II, and III, over a range of temperatures and pressures. The putative phase IV was not observed. The structure of the order
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::206247dc5648d0d003d4dbe7f796ba0c
https://doi.org/10.1021/jp710017y
https://doi.org/10.1021/jp710017y
Autor:
Panagiotis G. Karamertzanis, C. R. A. Catlow, A. Torrisi, Maurice Leslie, Sarah L. Price, Said Hamad
Publikováno v:
Molecular Simulation. 32:985-997
Molecular dynamics (MD) simulations are capable of giving considerable insight into the polymorphism of organic molecules, a problem of major concern to the pharmaceutical and other speciality chemicals industries. We illustrate some of the challenge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3d588d30203ccf7282b079810c87055
https://doi.org/10.1080/08927020600880810
https://doi.org/10.1080/08927020600880810
Publikováno v:
Zeitschrift für Kristallographie - Crystalline Materials. 220:563-566
The DL_POLY package provides a set of classical molecular dynamics programs that have application over a wide range of atomic and molecular systems. Written for parallel computers they offer capabilities stretching from small systems consisting of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9a10e3cc4f1404da82a936d4edaf22d
https://doi.org/10.1524/zkri.220.5.563.65076
https://doi.org/10.1524/zkri.220.5.563.65076
Publikováno v:
Molecular Physics. 102:1067-1083
Molecular dynamics simulations have been performed on crystalline imidazole at 100 K and 5-azauracil at 310 K with a model intermolecular potential that includes a distributed multipole representation of the molecular charge distribution using the pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9b49845ec563203e2f9c409f288348f
https://doi.org/10.1080/00268970412331284208
https://doi.org/10.1080/00268970412331284208
Publikováno v:
The Journal of Physical Chemistry B. 107:10919-10933
Rigid-body, k = 0 phonon frequencies have been calculated within the crystal structure modeling program DMAREL, enabling the use of anisotropic atom−atom model potentials. Five organic crystals (hexamethylenetetramine, naphthalene, pyrazine, imidaz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1bc732681de0db4780b675281de5856
https://doi.org/10.1021/jp035125f
https://doi.org/10.1021/jp035125f
Publikováno v:
The Journal of Physical Chemistry A. 105:9961-9971
A series of nonempirical intermolecular potentials has been developed for the cyanuric chloride dimer, using the overlap model to determine the anisotropy of the repulsive wall around each atom. Calibration against intermolecular perturbation theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07970aa18cd095ff3fdb82b5c7187cbc
https://doi.org/10.1021/jp0125350
https://doi.org/10.1021/jp0125350
Publikováno v:
Crystal Growth & Design. 1:13-27
Elastic constants of a set of molecular organic crystals have been calculated within the crystal modeling program DMAREL, which was developed to allow the use of highly accurate, anisotropic atom−atom potentials. A set of six molecular crystals (du
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d21cf716fd90254a9d692790a881261
https://doi.org/10.1021/cg0055070
https://doi.org/10.1021/cg0055070
Publikováno v:
ResearcherID
Molecular dynamics (MD) simulation is used to calculate the elastic constants and their temperature and pressure derivatives, and the T-P-V equation of state of MgO. The interionic potential is taken to be the sum of pairwise additive Coulomb, van de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::293a597a1bcd37ae56ec994dab2b4145
https://doi.org/10.2138/am-2000-2-308
https://doi.org/10.2138/am-2000-2-308