Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches-Reference-Cited by-同舟云学术

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

Published:2016-04-25 Issue:5 Volume:12 Page:2272-2284
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Isegawa Miho¹,Neese Frank¹,Pantazis Dimitrios A.¹

Affiliation:

1. Max Planck Institute for Chemical Energy Conversion, Stiftrasse 34-38, 45470 Mülheim and der Ruhr, Germany

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.6b00252

Reference115 articles.

1. Computational electrochemistry: prediction of liquid-phase reduction potentials

2. A fifth-order perturbation comparison of electron correlation theories

3. Coupled-cluster theory in quantum chemistry

4. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

5. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

Cited by 100 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. Combination of oxidative and reductive effects of phenolic compounds on the degradation of aniline disinfection by-products by free radicals;Journal of Hazardous Materials;2024-11

2. Evaluation of the Xtb Semiempirical Method for the Prediction of Antioxidant Properties in Alzheimer’s Disease: Salen-Type Ligands;Revista Facultad de Ciencias Básicas;2024-05-30

3. Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one (“Raspberry Ketone”) Evaluated Using a Computational Chemistry Approach;ACS Omega;2024-05-21

4. Stability and reactivity of alkylidene dihydropyridines;Organic & Biomolecular Chemistry;2024

5. Beyond conventional batteries: a review on semi-solid and redox targeting flow batteries-LiFePO₄ as a case study;Sustainable Energy & Fuels;2024