Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
Publications | Department of Physics
Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the Development of Therapeutic Agents for Neoplastic Diseases | HTML
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
The C4H6•+ Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements | Journal of the American Chemical Society
PDF) Hydrogen: An Alternative Fuel
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations
H2 Dissociation on H-Precovered Ni(100) Surface: Physisorbed State and Coverage Dependence,The Journal of Physical Chemistry C - X-MOL
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9
Viruses | Free Full-Text | Complement Proteins as Soluble Pattern Recognition Receptors for Pathogenic Viruses | HTML
Full article: Derivative discontinuities in density functional theory
A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an
Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study - Elahifard - 2012 - ChemPhysChem - Wiley Online Library
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(+)
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
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
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society
![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
Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science | Chemical Reviews
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermod
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
