Origin of low melting point of ionic liquids: dominant role of entropy - Chemical Science (RSC Publishing) DOI:10.1039/D2SC02342C
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
Diradicals or Zwitterions: The Chemical States of m-Benzoquinone and Structural Variation after Storage of Li Ions | CCS Chemistry
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
Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory: The Journal of Chemical Physics: Vol 156, No 9
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
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation | The Journal of Physical Chemistry Letters
Understanding the Kinetics and Topological Events Within the Thione‐to‐Thiol Rearrangement of Xanthates - Karimi - 2022 - ChemistrySelect - Wiley Online Library
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
Pharmaceuticals | Free Full-Text | A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides | HTML
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
The pH‐Dependence of the Hydration of 5‐Formylcytosine: an Experimental and Theoretical Study - Zott - 2022 - ChemBioChem - Wiley Online Library
On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations - Tognetti - 2017 - ChemPhysChem - Wiley Online Library
References formating with bibtex - TeX - LaTeX Stack Exchange
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
IJMS | Free Full-Text | Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory | HTML
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Density‐functional thermochemistry. III. The role of exact exchange: The Journal of Chemical Physics: Vol 98, No 7
Higher-order transition state approximation: The Journal of Chemical Physics: Vol 156, No 11
