SCC-DFTB Parameters for Fe–C Interactions
Author:
Affiliation:
1. Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27606, United States
2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Funder
Los Alamos National Laboratory
Army Research Office
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c08202
Reference69 articles.
1. Iron Catalysis in Organic Chemistry
2. Photoswitchable coordination compounds
3. A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol
4. A review of iron species for visible-light photocatalytic water purification
5. Photosensitization of TiO2 by [FeII(2,2‘-bipyridine-4,4‘-dicarboxylic acid)2(CN)2]: Band Selective Electron Injection from Ultra-Short-Lived Excited States
Cited by 8 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. Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study;Journal of Chemical Theory and Computation;2024-07-11
2. Study of Phase Transformations and Interface Evolution in Carbon Steel under Temperatures and Loads Using Molecular Dynamics Simulation;Metals;2024-06-25
3. First-principle investigation the initial oxidation of methane on Pd doped LaCo0.2Fe0.8O3-δ anode surfaces of solid oxide fuel cells;Molecular Catalysis;2024-06
4. Green Ostrich fat waste extracts as a novel potential inhibitor to sustainable corrosion of steel in acidic environments: Electrochemical and DFT evaluation;Colloids and Surfaces A: Physicochemical and Engineering Aspects;2024-05
5. Towards a deeper understanding of the coordination chemistry in pyridinium-based ionic liquids-iron systems: Insights from quantum chemical and semi-empirical investigations;Inorganic Chemistry Communications;2024-01
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