Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange-Reference-Cited by-同舟云学术

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Published:2020-01-21 Issue:6 Volume:124 Page:1187-1195
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Stoneburner Samuel J.¹^ORCID,Truhlar Donald G.¹^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b10772

Reference125 articles.

1. Understanding the reactivity of transition metal complexes involving multiple spin states

2. Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes

3. Iron Catalysis in Organic Synthesis

4. Nuclear magnetic resonance investigation of magnetic and electronic properties of "intermediate spin" ferrous porphyrin complexes

5. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings

Cited by 17 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. Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand;Journal of Molecular Structure;2024-07

2. Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?;Journal of Chemical Theory and Computation;2024-05-28

3. Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes;Journal of Chemical Theory and Computation;2024-04-04

4. Accurate state energetics in spin-crossover systems using pure density functional theory;Dalton Transactions;2024

5. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry;Journal of Chemical Theory and Computation;2023-05-22