H2 Dissociation on H-Precovered Ni(100) Surface: Physisorbed State and Coverage Dependence,The Journal of Physical Chemistry C - X-MOL
Formation of the Charge‐Localized Dimer Radical Cation of 2‐Ethyl‐9,10‐dimethoxyanthracene in Solution Phase - Choi - 2019 - Chemistry – A European Journal - Wiley Online Library
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
A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids
E-Prints Complutense - Universidad Complutense de Madrid
![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")
PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar
Full article: Derivative discontinuities in density functional theory
Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
![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")
PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar
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(+)
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library
Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study - Elahifard - 2012 - ChemPhysChem - Wiley Online Library
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermod
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
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A
PDF) Hydrogen: An Alternative Fuel
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
The C4H6•+ Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements | Journal of the American Chemical Society
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
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
