Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches-Reference-Cited by-同舟云学术

Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

Published:2022-02-22 Issue:3 Volume:18 Page:1619-1632
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bhattacharjee Sinjini¹^ORCID,Isegawa Miho²^ORCID,Garcia-Ratés Miquel¹^ORCID,Neese Frank¹^ORCID,Pantazis Dimitrios A.¹^ORCID

Affiliation:

1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

2. International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Moto-oka, Nishi-ku, Fukuoka 819-0395, Japan

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01267

Reference146 articles.

1. The plasticity of redox cofactors: from metalloenzymes to redox-active DNA

2. Determinants of the Relative Reduction Potentials of Type-1 Copper Sites in Proteins

3. Catalytic Water Oxidation by a Bio-inspired Nickel Complex with a Redox-Active Ligand

4. Expansion of Redox Chemistry in Designer Metalloenzymes

5. Universal Surface Engineering of Transition Metals for Superior Electrocatalytic Hydrogen Evolution in Neutral Water

Cited by 9 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. Modeling the Zigzag Curves of Transition Metal Ions’ Charge Transition Levels in Crystals;Inorganic Chemistry;2024-03-04

2. Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning;Journal of Chemical Information and Modeling;2023-12-06

3. G₀W₀ Ionization Potentials of First-Row Transition Metal Aqua Ions;The Journal of Physical Chemistry A;2023-11-08

4. Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC;Journal of Chemical Theory and Computation;2023-09-01

5. Redox Potentials of Uranyl Ions in Macrocyclic Complexes: Quantifying the Role of Counter-Ions;ACS Omega;2023-05-10