Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Funder
Division of Chemical, Bioengineering, Environmental, and Transport Systems
Burroughs Wellcome Fund
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00848
Reference182 articles.
1. Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
2. Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization
3. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation
4. Stabilization of activated fragments by shell-wise construction of an embedding environment
5. Many-electron self-interaction error in approximate density functionals
Cited by 40 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. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning;Exploring Chemical Concepts Through Theory and Computation;2024-05-17
2. Large-scale comparison of Fe and Ru polyolefin C–H activation catalysts;Journal of Catalysis;2024-03
3. How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2;The Journal of Chemical Physics;2023-11-10
4. Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes;The Journal of Chemical Physics;2023-07-11
5. Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models;Physical Chemistry Chemical Physics;2023
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