Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? - Abstract - Europe PMC
Collision Induced Dissociation of Deprotonated Isoxazole and 3-Methyl Isoxazole via Direct Chemical Dynamics Simulations | Journal of the American Society for Mass Spectrometry
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy
Hydrogen adsorption and dissociation on nickel-adsorbed and -substituted Mg17Al12 (100) surface: A density functional theory study - ScienceDirect
A Chemist's Guide to Density Functional Theory - Institute for ...
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A
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
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
Oxidative Rearrangements of Tricyclic Vinylcyclobutane Derivatives - Grota - 2006 - Chemistry – A European Journal - Wiley Online Library
Collision Induced Dissociation of Deprotonated Isoxazole and 3-Methyl Isoxazole via Direct Chemical Dynamics Simulations | Journal of the American Society for Mass Spectrometry
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Energetic and electron density analysis of hydrogen dissociation of protonated benzene - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/B906961E
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
Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation - ScienceDirect
Improved DFT Potential Energy Surfaces via Improved Densities | The Journal of Physical Chemistry Letters
Molecules | Free Full-Text | Thiazole Ring—A Biologically Active Scaffold
Oxidative Rearrangements of Tricyclic Vinylcyclobutane Derivatives - Grota - 2006 - Chemistry – A European Journal - Wiley Online Library
Energetic and electron density analysis of hydrogen dissociation of protonated benzene - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/B906961E
Hydrogen dissociation measurement puts theory at odds with experiment – Physics World
Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods | The Journal of Physical Chemistry A
