Multireference Methods are Realistic and Useful Tools for Modeling Catalysis-Reference-Cited by-同舟云学术

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Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Published:2022-02 Issue:1-2 Volume:62 Page:
ISSN:0021-2148
Container-title:Israel Journal of Chemistry
language:en
Short-container-title:Israel Journal of Chemistry

Author:

Vitillo Jenny G.¹^ORCID,Cramer Christopher J.²^ORCID,Gagliardi Laura³^ORCID

Affiliation:

1. Department of Science and High Technology and INSTM Università degli Studi dell'Insubria Via Valleggio 9 I-22100 Como Italy

2. Underwriters Laboratories Inc. 333 Pfingsten Road Northbrook Illinois 60602 United States

3. Department of Chemistry Pritzker School of Molecular Engineering James Franck Institute University of Chicago Chicago Illinois 60637 United States

Funder

U.S. Department of Energy

Office of Science

Basic Energy Sciences

Publisher

Wiley

Subject

General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/ijch.202100136

Reference225 articles.

1. Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

2.

3. Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

4. Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane

5. Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

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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. The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory;The Journal of Physical Chemistry A;2024-07-25

3. DFT insights into the basicity of some cyclic allenes;Molecular Simulation;2024-06-27

4. The future of computational catalysis;Journal of Catalysis;2024-05

5. Perspective on Integrative Simulations of Bioenergetic Domains;The Journal of Physical Chemistry B;2024-04-02

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