Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles
Author:
Affiliation:
1. CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, I-56124 Pisa, Italy
2. CNR-ICCOM, Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, I-56124 Pisa, Italy
Funder
Horizon 2020 Framework Programme
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00445
Reference57 articles.
1. Thermal plasmas for nanofabrication
2. Synthesis of catalytic materials in flames: opportunities and challenges
3. Simulation of nano-particle formation in a wall-heated aerosol reactor including coalescence
4. Shape of small silicon clusters
5. Structures of medium-sized silicon clusters
Cited by 15 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Theoretical study on structural evolution, photoelectron and vibrational spectra, and thermochemistry properties of neutral, anionic and di-anionic titanium-doped tin (TiSn0/−/2− (n = 4–17)) nanoalloy clusters;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2024-02
2. An Overview on Transport Phenomena within Solid Electrolyte Interphase and Their Impact on the Performance and Durability of Lithium-Ion Batteries;Energies;2023-06-28
3. Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion;Journal of Chemical Theory and Computation;2023-04-24
4. GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations;Journal of Cheminformatics;2022-02-16
5. Mixing ReaxFF parameters for transition metal oxides using force-matching method;Journal of Molecular Modeling;2021-12-14
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3