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
Publications | Department of Physics
Full article: Derivative discontinuities in density functional theory
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
Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study | Journal of the American Chemical Society
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
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermod
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy
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
Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the Development of Therapeutic Agents for Neoplastic Diseases | HTML
Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
![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
H2 Dissociation on H-Precovered Ni(100) Surface: Physisorbed State and Coverage Dependence,The Journal of Physical Chemistry C - X-MOL
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] 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
Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm | SpringerLink
A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids
E-Prints Complutense - Universidad Complutense de Madrid
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
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library
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
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A
PDF) Hydrogen: An Alternative Fuel
