Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy
PDF) Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H-2(+), He-2(+), LiH+, and Ne-2(+)
The C4H6•+ Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements | Journal of the American Chemical Society
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PDF) Hydrogen bonding between histidine and lignin model compounds or redox mediators as calculated with the DFT method. Effects on the ease of oxidationElectronic supplementary information (ESI) available: Fig. S1: comparison of
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study - Elahifard - 2012 - ChemPhysChem - Wiley Online Library
Kinetics and mechanism of the gasâ•'phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density ... - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D0CP02564J
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+: The Journal of Chemical Physics: Vol 126, No 10
![PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/44d706e1233349d96782915ff4b7258f2aafc782/19-Figure3-1.png "PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar")
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Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
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Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study | Journal of the American Chemical Society
Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm | SpringerLink
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Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science | Chemical Reviews
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![PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/44d706e1233349d96782915ff4b7258f2aafc782/24-Figure5-1.png "PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar")