Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

Published:2020-08 Issue:8 Volume:6 Page:1904-1913
ISSN:2451-9294
Container-title:Chem
language:en
Short-container-title:Chem

Author:

Funes-Ardoiz Ignacio,Schoenebeck Franziska

Funder

Alexander von Humboldt-Stiftung

Publisher

Elsevier BV

Subject

Materials Chemistry,Biochemistry, medical,General Chemical Engineering,Environmental Chemistry,Biochemistry,General Chemistry

Reference53 articles.

1. Computational catalysis—past, present, and future;Thiel;Angew. Chem. Int. Ed. Engl.,2014

2. A Holy Grail in chemistry: computational catalyst design: feasible or fiction?;Poree;Acc. Chem. Res.,2017

3. Scope and challenge of computational methods for studying mechanism and reactivity in homogeneous catalysis;Harvey;ACS Catal.,2019

4. Computational ligand descriptors for catalyst design;Durand;Chem. Rev.,2019

5. Design and optimization of catalysts based on mechanistic insights derived from quantum chemical reaction modeling;Ahn;Chem. Rev.,2019

Cited by 48 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. Quantum chemical package Jaguar: A survey of recent developments and unique features;The Journal of Chemical Physics;2024-08-02

2. Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States;The Journal of Physical Chemistry Letters;2024-07-11

3. Revealing the Mechanistic Features of an Electrosynthetic Catalytic Reaction and the Role of Redox Mediators through DFT Calculations and Microkinetic Modeling;ChemPhysChem;2024-06-26

4. A human-machine interface for automatic exploration of chemical reaction networks;Nature Communications;2024-05-01

5. Hydrogenation of CO2 to CH3OH catalyzed by a ruthenium-triphos complex: Theoretical free energy profile and microkinetic modeling;Journal of Catalysis;2024-03

同舟云学术

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