Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations
Author:
Affiliation:
1. Department for Computation and Information, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom, and SHELL International Oil Products, Badhuisweg 3, 1031 CM Amsterdam, The Netherlands
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp9913012
Reference52 articles.
1. An ab Initio Study of D/H Exchange between CD4 and the H-Forms of Zeolites FAU and MFI
2. Computational studies of acid sites in ZSM 5: dependence on cluster size
3. Ab initio molecular orbital cluster studies of the zeolite ZSM-5. 1. Proton affinities
4. Adsorption energies of NH3 and NH+4 in zeolites corrected for the long‐range electrostatic potential of the crystal
Cited by 335 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 of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access;ACS Catalysis;2023-12-29
2. DFT QM/MM MD Calculations to Identify Intermolecular Interactions within the Active Sites of MraYAA Bound to Antibiotics Capuramycin, Carbacaprazamycin, and 3′‐Hydroxymureidomycin A;ChemistrySelect;2023-12-10
3. Hematin and CuII control generations of hydroperoxyl and superoxide radicals to activate galactose oxidase for 5-hydroxymethylfurfural conversion;iScience;2023-12
4. Exploring the Substrate-Assisted Dehydration of Chorismate Catalyzed by Dehydratase MqnA from QM/MM Calculations: The Role of Pocket Residues and the Hydrolysis Mechanism of N17D Mutant;Journal of Chemical Information and Modeling;2023-11-16
5. Unravelling the C-C and C-N coupling mechanism for the CYP96T1-catalyzed biosynthesis of Amaryllidaceae alkaloids;Molecular Catalysis;2023-11
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