Zobrazeno 1 - 10
of 25
pro vyhledávání: '"S. Defever"'
Publikováno v:
The Journal of Physical Chemistry B. 127:4112-4125
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::29dbee44d524c99d4d297ca21d908c8b
https://doi.org/10.1021/acs.jpcb.3c00910
https://doi.org/10.1021/acs.jpcb.3c00910
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46ffdb32b77220399338df49987a58df
https://doi.org/10.1021/acs.jctc.3c00206
https://doi.org/10.1021/acs.jctc.3c00206
Publikováno v:
Journal of Chemical Information and Modeling. 61:4400-4414
Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective optimization wor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8321856065111c3c0ffe026b37796f6f
https://doi.org/10.1021/acs.jcim.1c00448
https://doi.org/10.1021/acs.jcim.1c00448
Publikováno v:
Computer Aided Chemical Engineering ISBN: 9780323851596
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4e145279c3d0f85ea14f4287a339511
https://doi.org/10.1016/b978-0-323-85159-6.50208-6
https://doi.org/10.1016/b978-0-323-85159-6.50208-6
Autor:
Edward J. Maginn, Ryan S. DeFever
Publikováno v:
The journal of physical chemistry. A. 125(38)
We describe and validate a free-energy-based method for computing the liquidus for binary solid-liquid phase diagrams in molecular simulations of monatomic salts. The method is demonstrated by calculating the liquidus for LiCl-KCl and MgCl2-KCl salt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22dc29c189479db9c075777ef77424a6
https://pubmed.ncbi.nlm.nih.gov/34543018
https://pubmed.ncbi.nlm.nih.gov/34543018
Publikováno v:
Chemical Science. 10:7503-7515
Identifying local structure in molecular simulations is of utmost importance. The most common existing approach to identify local structure is to calculate some geometrical quantity referred to as an order parameter. In simple cases order parameters
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13eb5abf5c67a8e5d859fcaa486b559e
https://doi.org/10.1039/c9sc02097g
https://doi.org/10.1039/c9sc02097g
Publikováno v:
Journal of computational chemistryREFERENCES. 42(18)
We introduce a new Python interface for the Cassandra Monte Carlo software, molecular simulation design framework (MoSDeF) Cassandra. MoSDeF Cassandra provides a simplified user interface, offers broader interoperability with other molecular simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d5f1ba8e763683318f20792c9d84c58
https://pubmed.ncbi.nlm.nih.gov/33931885
https://pubmed.ncbi.nlm.nih.gov/33931885
Autor:
Ray A. Matsumoto, Justin B. Gilmer, Sharon C. Glotzer, Arthi Jayaraman, Ramanish Singh, Eric Jankowski, Peter T. Cummings, Ryan S. DeFever, Akos Ledeczi, Clare McCabe, Joshua T. Anderson, J. Ilja Siepmann, Jeremy C. Palmer, Edward J. Maginn, Jeffrey J. Potoff, Christopher R. Iacovella, Brad Crawford
Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c608792cc6fb6920f0630b88cc8f142
https://doi.org/10.22541/au.160675928.80358821/v1
https://doi.org/10.22541/au.160675928.80358821/v1
Publikováno v:
The Journal of chemical physics. 153(1)
Accurate molecular models of pure alkali halides are a prerequisite for developing transferable models of molten salts that can predict the properties of complex salt mixtures, such as those including dissolved actinide species and metal ions. Predic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ea904a7d52c8962acd52f18812448d1
https://pubmed.ncbi.nlm.nih.gov/32640828
https://pubmed.ncbi.nlm.nih.gov/32640828
Autor:
Ryan S. DeFever, Sapna Sarupria
Publikováno v:
The Journal of Chemical Thermodynamics. 117:205-213
We report results from a molecular dynamics study of clathrate hydrate nucleation near model hydrophilic and hydrophobic surfaces. –CH3 and –OH terminated self-assembled monolayers (SAMs) are used as model surfaces. We study the nucleation of a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67e7da303f95272f00b811371afec8b0
https://doi.org/10.1016/j.jct.2017.08.021
https://doi.org/10.1016/j.jct.2017.08.021