Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Justin B. Gilmer"'
2
Formalizing atom-typing and the dissemination of force fields with foyer
Autor: Justin B. Gilmer, Christopher R. Iacovella, Christoph Klein, Matthew Thompson, Andrew Z. Summers, Clare McCabe, Janos Sallai, Peter T. Cummings
Publikováno v: Computational Materials Science. 167:215-227
A key component to enhancing reproducibility in the molecular simulation community is reducing ambiguity in the parameterization of molecular models. Ambiguity in molecular models often stems from the dissemination of molecular force fields in a form
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d67c22e26cc7e0f925cc182283584426
https://doi.org/10.1016/j.commatsci.2019.05.026
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3
Open-source molecular modeling software in chemical engineering
Autor: Peter T. Cummings, Justin B. Gilmer
Publikováno v: Current Opinion in Chemical Engineering. 23:99-105
The molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Com
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4f734fd0c5418590749fea0c0302262a
https://doi.org/10.1016/j.coche.2019.03.008
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4
High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning
Autor: Co D. Quach, Justin B. Gilmer, Daniel Pert, Akanke Mason-Hogans, Christopher R. Iacovella, Peter T. Cummings, Clare McCabe
Publikováno v: The Journal of Chemical Physics. 156:154902
Monolayer films have shown promise as a lubricating layer to reduce friction and wear of mechanical devices with separations on the nanoscale. These films have a vast design space with many tunable properties that can affect their tribological effect
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3e654ee412b7b01d2009afaddaf63e0
https://doi.org/10.1063/5.0080838
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6
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films
Autor: Andrew Z. Summers, Christopher R. Iacovella, Justin B. Gilmer, Clare McCabe, Peter T. Cummings
Publikováno v: Journal of chemical theory and computation. 16(3)
We demonstrate how the recently developed Python-based Molecular Simulation and Design Framework (MoSDeF) can be used to perform molecular dynamics screening of functionalized monolayer films, focusing on tribological effectiveness. MoSDeF is an open
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a683dced9243431ede64f4b48267fbb0
https://pubmed.ncbi.nlm.nih.gov/32004433
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7
Best Practices for Foundations in Molecular Simulations [Article v1.0]
Autor: David L. Mobley, Heather B. Mayes, Justin B. Gilmer, Samarjeet Prasad, Jacob I. Monroe, Daniel M. Zuckerman, Efrem Braun
Publikováno v: Living Journal of Computational Molecular Science. 1
This document provides a starting point for approaching molecular simulations, guiding beginning practitioners to what issues they need to know about before and while starting their first simulations, and why those issues are so critical. This docume
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b694447b793df1587376221838ea667
https://doi.org/10.33011/livecoms.1.1.5957
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8
Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation
Autor: Andrew Z. Summers, Justin B. Gilmer, Clare McCabe, Caroline J. Spindel, Christopher R. Iacovella, Nicholas C. Craven
Publikováno v: The Journal of Chemical Physics. 154:034903
In this work, molecular dynamics simulations are used to examine the self-assembly of anisotropically coated "patchy" nanoparticles. Specifically, we use a coarse-grained model to examine silica nanoparticles coated with alkane chains, where the pole
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59128bba85f100e5067a45f202171c12
https://doi.org/10.1063/5.0032658
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9
Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)
Autor: Co D. Quach, Christopher R. Iacovella, Justin B. Gilmer, Ray A. Matsumoto, Peter T. Cummings, Matthew Thompson, Parashara Shamaprasad, Clare McCabe, Alexander H. Yang
Publikováno v: Mol Phys
Systems composed of soft matter (e.g. liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, requiring ti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df767d9dd326436b84bddd19cb0979b2
https://doi.org/10.1080/00268976.2020.1742938
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10
Simulation of electron dynamics subject to intense laser fields using a time-dependent Volkov basis
Autor: Justin B. Gilmer, Kalman Varga, Cody L. Covington, Daniel Kidd
Publikováno v: Physical Review A. 95
We present various intense laser-driven electron dynamics simulations performed using a Volkov basis set and compare results with other popular choices of basis. The Volkov basis is comprised of plane waves modified by a time-dependent phase factor,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2700252061dbd85df5b5260cd67d567f
https://doi.org/10.1103/physreva.95.013414
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