Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics-Reference-Cited by-同舟云学术

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Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Published:2020-03-20 Issue:4 Volume:16 Page:2224-2235
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Flöser Benedikt M.¹,Guo Yang²,Riplinger Christoph³,Tuczek Felix¹^ORCID,Neese Frank²^ORCID

Affiliation:

1. Institute for Inorganic Chemistry, University of Kiel, Otto-Hahn-Platz 10, 24118 Kiel, Germany

2. Max-Planck-Institute for Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim a.d. Ruhr, Germany

3. FAccTs GmbH, Rolandstrasse 67, 50677 Köln, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01109

Reference73 articles.

1. Discussion of an open problem

2. Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

3. Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

4. Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

5. Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

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