Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Stan G. Moore"'
Autor:
Jonathan T. Willman, Kien Nguyen-Cong, Ashley S. Williams, Anatoly B. Belonoshko, Stan G. Moore, Aidan P. Thompson, Mitchell A. Wood, Ivan I. Oleynik
Publikováno v:
Physical Review B. 106
A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of experimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51acfff55e3987eb4e17d95882ad2f71
https://doi.org/10.1103/physrevb.106.l180101
https://doi.org/10.1103/physrevb.106.l180101
Autor:
Jason P. Koski, Stan G. Moore, Raymond C. Clay, Kurt A. O’Hearn, H. Metin Aktulga, Mark A. Wilson, Joshua A. Rackers, J. Matthew D. Lane, Normand A. Modine
Publikováno v:
Journal of chemical theory and computation. 18(1)
The growing interest in the effects of external electric fields on reactive processes requires predictive methods that can reach longer length and time scales than quantum mechanical simulations. Recently, many studies have included electric fields i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7f4a91cd7a98b8d3c79323bea58a0d6
https://pubmed.ncbi.nlm.nih.gov/34914383
https://pubmed.ncbi.nlm.nih.gov/34914383
Publikováno v:
The Journal of chemical physics. 138(6)
The thermal conductivities of common water models are compared using equilibrium (EMD) and non-equilibrium molecular dynamics (NEMD) simulation. A complete accounting for electrostatic contributions to the heat flux was found to resolve the previousl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a702c073819eb69cac7b5459d82a8fb
https://pubmed.ncbi.nlm.nih.gov/23425477
https://pubmed.ncbi.nlm.nih.gov/23425477
Autor:
Stan G. Moore, Dean R. Wheeler
Publikováno v:
The Journal of chemical physics. 136(16)
The recently developed chemical potential perturbation (CPP) method [S. G. Moore and D. R. Wheeler, J. Chem. Phys. 134, 114514 (2011)] is extended to the lattice (Ewald) sum treatment of intermolecular potentials. The CPP method predicts chemical pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c23c0c16a0fc394fd9a6d3ab6396a295
https://pubmed.ncbi.nlm.nih.gov/22559492
https://pubmed.ncbi.nlm.nih.gov/22559492
Autor:
Dean R. Wheeler, Stan G. Moore
Publikováno v:
The Journal of chemical physics. 134(11)
A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of density in periodic molecular simulations. The CPP method applies a spatially varying external force field to the simula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::938b0e716dbb418deb7b8027afe334be
https://pubmed.ncbi.nlm.nih.gov/21428639
https://pubmed.ncbi.nlm.nih.gov/21428639
Publikováno v:
Physical review. E, Statistical, nonlinear, and soft matter physics. 80(5 Pt 1)
Kirkwood-Buff (KB) solution theory is a means to obtain certain thermodynamic derivatives from knowledge of molecular distributions. In actual practice the required integrals over radial distribution functions suffer inaccuracies due to finite-distan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7da7eb80a9453b613e23e433b7396810
https://pubmed.ncbi.nlm.nih.gov/20364973
https://pubmed.ncbi.nlm.nih.gov/20364973