Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface
Author:
Affiliation:
1. Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany
Funder
Deutsche Forschungsgemeinschaft
Verband der Chemischen Industrie
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01122
Reference69 articles.
1. A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites
2. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
3. Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
4. Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
5. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−
Cited by 32 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. Key Role of Density Functional Approximation in Predicting M–N–C Catalyst Activities for Oxygen Reduction;The Journal of Physical Chemistry C;2024-09-13
2. Dissociative Electron Attachment on Metal Surfaces: The Case of HCl– on Au(111);The Journal of Physical Chemistry C;2024-09-03
3. Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure–CO Hydrogenation on Rh(111);The Journal of Physical Chemistry C;2024-07-02
4. CaO/SiC alkaline fillers for High-Temperature reduction of mercury (II);Chemical Engineering Journal;2024-07
5. The future of computational catalysis;Journal of Catalysis;2024-05
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