Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library
Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the Development of Therapeutic Agents for Neoplastic Diseases | HTML
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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
H2 Dissociation on H-Precovered Ni(100) Surface: Physisorbed State and Coverage Dependence,The Journal of Physical Chemistry C - X-MOL
Full article: Derivative discontinuities in density functional theory
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A
E-Prints Complutense - Universidad Complutense de Madrid
The C4H6•+ Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements | Journal of the American Chemical Society
Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm | SpringerLink
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
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
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Kinetics and mechanism of the gasâ•'phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science | Chemical Reviews
Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
Brønsted Acid-Promoted C–H Bond Cleavage via Electron Transfer from Toluene Derivatives to a Protonated Nonheme Iron(IV)-Oxo Complex with No Kinetic Isotope Effect | Journal of the American Chemical Society
Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study | Journal of the American Chemical Society
Viruses | Free Full-Text | Complement Proteins as Soluble Pattern Recognition Receptors for Pathogenic Viruses | HTML
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study - Elahifard - 2012 - ChemPhysChem - Wiley Online Library
