Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems-Reference-Cited by-同舟云学术

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

Published:2017-05-24 Issue:7 Volume:7 Page:4230-4234
ISSN:2155-5435
Container-title:ACS Catalysis
language:en
Short-container-title:ACS Catal.

Author:

Pidko Evgeny A.¹²^ORCID

Affiliation:

1. Theoretical Chemistry Group, ITMO University, Lomonosova str. 9, St. Petersburg 191002, Russia

2. Inorganic Materials Chemistry Group, Schuit Institute of Catalysis, and Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Netherlands Center for Multiscale Catalytic Energy Conversion

Government of Russian Federation

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acscatal.7b00290

Reference65 articles.

1. Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights