Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Dennis Perchak"'
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd87894e578691cfab3ddaea3451f7e4
Autor:
Kieron Burke, Ryan J. McCarty, Robert Evans, Steven R. White, Ryan Pederson, Dennis Perchak, Yiheng Qiu
Publikováno v:
Physical Review Letters. 125
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP approximation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3a9ea275a25ed00ca599d57b9be5b37
https://doi.org/10.1103/physrevlett.125.266401
https://doi.org/10.1103/physrevlett.125.266401
Publikováno v:
The Journal of Chemical Physics. 113:6276-6284
We use molecular dynamics to study the nucleation of AgBr in water. After first testing our Born–Mayer–Huggins potentials for Ag+ and Br− by looking at bulk AgBr and at AgBr clusters in vacuo, we consider small numbers of Ag+ and Br− ions imm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1fc231a9656dae6109c75a68aee28808
https://doi.org/10.1063/1.1308517
https://doi.org/10.1063/1.1308517
Publikováno v:
Langmuir : the ACS journal of surfaces and colloids. 28(31)
Understanding the transport of multicomponent fluids through porous medium is of great importance for a number of technological applications, ranging from ink jet printing and the production of textiles to enhanced oil recovery. The process of capill
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef27f0f64dc13a819c06c166618046a1
https://pubmed.ncbi.nlm.nih.gov/22780304
https://pubmed.ncbi.nlm.nih.gov/22780304
Publikováno v:
The Journal of chemical physics. 130(23)
We investigate the effects of polymer chains and nanoparticles on the deformation of a droplet in shear and extensional flow using computational modeling that accounts for both the solid and fluid phases explicitly. We show that under shear flow, bot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b310d40bc5db477c9fd9259df7e65be
https://pubmed.ncbi.nlm.nih.gov/19548754
https://pubmed.ncbi.nlm.nih.gov/19548754
Publikováno v:
SOFT MATTER. 5(4)
Using computational modeling, we investigate the shear response of a droplet that encases a dilute concentration of polymers and nanoparticles. We show that the viscoelastic effects of the encapsulated polymers reduce the shear-induced deformation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86d2b19ffd449e913170a96252e575b1
http://ora.ox.ac.uk/objects/uuid:1c800ce0-3c57-4d5b-b576-d484c1aef009
http://ora.ox.ac.uk/objects/uuid:1c800ce0-3c57-4d5b-b576-d484c1aef009
Publikováno v:
Macromolecules. 18:368-373
Calculations of the conformational preferences of isolated single chains of poly(2,6-di- methylphenylene oxide) (PPO) and bisphenol-A polycarbonate (PC) predict that the rings of both chains are nearly free rotors at room temperature. However, experi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::948eb2d4c3cd3876a826050f11628127
https://doi.org/10.1021/ma00145a012
https://doi.org/10.1021/ma00145a012
Publikováno v:
The Journal of Chemical Physics. 78:6914-6927
Brownian dynamics computer simulations were performed on chains of coupled torsional oscillators. The purpose was to observe the changes in autocorrelation functions, related to typical experimental measurements, caused by the introduction of topolog
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::804c123021dd6a9d0d27daf5f4130729
https://doi.org/10.1063/1.444640
https://doi.org/10.1063/1.444640
Publikováno v:
Macromolecules. 18:519-525
Models of polymers can generally be divided into two classes: (a) flexible, wherein bond lengths and valence angles are constrained to nearly constant values by strong, harmonic potentials, and (b) rigid, wherein the constrainb are geometric, Le., fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7ca53a64d8f55bcef2f3d69614f706f
https://doi.org/10.1021/ma00145a036
https://doi.org/10.1021/ma00145a036
Publikováno v:
Macromolecules. 20:121-129
In order to investigate further the mechanism of the phenyl ring motion put forth by Schaefer et al. (Schaefer, J.; Stejskal, E. 0.; Perchak, D.; Skolnick, J.; Yaris, R. Macromolecules 1985,18,368), Brownian dynamics computer simulations on two-dimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4b28125fb0e1e83c5cef7ece585468f
https://doi.org/10.1021/ma00167a021
https://doi.org/10.1021/ma00167a021