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
A Chemist's Guide to Density Functional Theory - Institute for ...
Oxidative Rearrangements of Tricyclic Vinylcyclobutane Derivatives - Grota - 2006 - Chemistry – A European Journal - Wiley Online Library
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
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
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
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
Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of 1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and Theoretical Investigation | Journal of the American Chemical Society
Collision Induced Dissociation of Deprotonated Isoxazole and 3-Methyl Isoxazole via Direct Chemical Dynamics Simulations | Journal of the American Society for Mass Spectrometry
Hydrogen dissociation measurement puts theory at odds with experiment – Physics World
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene | The Journal of Physical Chemistry C
Energetic and electron density analysis of hydrogen dissociation of protonated benzene - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/B906961E
Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods | The Journal of Physical Chemistry A
Biomolecules | Free Full-Text | BabyBoom: 3-Dimensional Structure-Based Ligand and Protein Interaction Prediction by Molecular Docking
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an
Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the Development of Therapeutic Agents for Neoplastic Diseases
PDF) The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits
Molecules | Free Full-Text | Thiazole Ring—A Biologically Active Scaffold
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A
Collision Induced Dissociation of Deprotonated Isoxazole and 3-Methyl Isoxazole via Direct Chemical Dynamics Simulations | Journal of the American Society for Mass Spectrometry
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
