Local hybrid functionals augmented by a strong-correlation model: The Journal of Chemical Physics: Vol 155, No 14
On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations - Tognetti - 2017 - ChemPhysChem - Wiley Online Library
IJMS | Free Full-Text | Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory | HTML
Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule: The Journal of Chemical Physics: Vol 155, No 14
Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights: The Journal of Chemical Physics: Vol 156, No 10
The ground and ionized states of azulene: A combined study of the vibrational energy levels by photoionization, configuration interaction, and density functional calculations: The Journal of Chemical Physics: Vol 156, No 6
![PDF] Density-functional thermochemistry. III. The role of exact exchange | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/0db0ed4a3df187f422a4c0f1469791a8bfff557b/4-TableIV-1.png "PDF] Density-functional thermochemistry. III. The role of exact exchange | Semantic Scholar")
PDF] Density-functional thermochemistry. III. The role of exact exchange | Semantic Scholar
Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory: The Journal of Chemical Physics: Vol 156, No 9
Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution | Journal of Chemical Theory and Computation
Computation | Free Full-Text | Is There a Quadruple Fe-C Bond in FeC(CO)3? | HTML
References formating with bibtex - TeX - LaTeX Stack Exchange
Understanding the Kinetics and Topological Events Within the Thione‐to‐Thiol Rearrangement of Xanthates - Karimi - 2022 - ChemistrySelect - Wiley Online Library
Higher-order transition state approximation: The Journal of Chemical Physics: Vol 156, No 11
Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study: The Journal of Chemical Physics: Vol 153, No 18
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes: The Journal of Chemical Physics: Vol 146, No 4
Origin of low melting point of ionic liquids: dominant role of entropy - Chemical Science (RSC Publishing) DOI:10.1039/D2SC02342C
Insights into Amine Binding to Biaryl Phosphine Palladium Oxidative Addition Complexes and Reductive Elimination from Biaryl Phosphine Arylpalladium Amido Complexes via Density Functional Theory | Journal of the American Chemical Society
The pH‐Dependence of the Hydration of 5‐Formylcytosine: an Experimental and Theoretical Study - Zott - 2022 - ChemBioChem - Wiley Online Library
The Structure and Stability of Biological Metaphosphate, Phosphate, and Phosphorane Compounds in the Gas Phase and in Solution | Journal of the American Chemical Society
Internal dynamics of methyl p-tolyl sulfoxide in the gas phase: Rotational spectroscopy and theoretical studies: The Journal of Chemical Physics: Vol 156, No 15
Computational study revealed a “pull–push” radical transfer mechanism of Mmp10-catalyzed C δ -methylation of arginine - Chemical Communications (RSC Publishing) DOI:10.1039/D2CC02052A
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods: The Journal of Chemical Physics: Vol 154, No 16
Formation of the elusive tetrahedral P3N molecule | Science Advances
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides: The Journal of Chemical Physics: Vol 156, No 12
Diradicals or Zwitterions: The Chemical States of m-Benzoquinone and Structural Variation after Storage of Li Ions | CCS Chemistry
