Full article: Derivative discontinuities in density functional theory
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9
Kinetics and mechanism of the gasâ•'phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach
Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm | SpringerLink
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
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
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
PDF) Hydrogen: An Alternative Fuel
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
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - 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
Probing the tautomerization of disilenes and disilabenzenes with their isomeric silylenes: significant substituent, aromaticity and base effects - Dalton Transactions (RSC Publishing) DOI:10.1039/D0DT03527K
Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science | Chemical Reviews
A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids
E-Prints Complutense - Universidad Complutense de Madrid
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermod
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
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(+)
![PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/44d706e1233349d96782915ff4b7258f2aafc782/14-Figure1-1.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] 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
Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
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
