Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

19Citations
Citations of this article
26Readers
Mendeley users who have this article in their library.

This article is free to access.

Abstract

Highly correlated systems, in particular those that include transition metals, are ubiquitous in catalysis. The significant static correlation found in such systems is often poorly accounted for using Kohn Sham density functional theory methods, as they are single determinantal in nature. Applications to catalysis of more rigorous and appropriate multiconfigurational methods have been reported in select instances, but their use remains rare. We discuss obstacles that hinder the routine application of multireference (MR) wave function theoretical calculations to catalytic systems and the current state of the art with respect to removing those obstacles.

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

Vitillo, J. G., Cramer, C. J., & Gagliardi, L. (2022). Multireference Methods are Realistic and Useful Tools for Modeling Catalysis. Israel Journal of Chemistry, 62(1–2). https://doi.org/10.1002/ijch.202100136

Readers over time

‘22‘23‘240481216

Readers' Seniority

Tooltip

PhD / Post grad / Masters / Doc 12

75%

Professor / Associate Prof. 2

13%

Researcher 2

13%

Readers' Discipline

Tooltip

Chemistry 12

80%

Chemical Engineering 1

7%

Physics and Astronomy 1

7%

Engineering 1

7%

Save time finding and organizing research with Mendeley

Sign up for free
0