RevMedNoviembre 2004
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (m ... - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D2CP01585D
DFT plus PCM calculation for pairing specificity of Watsonâ•fiCrickâ•'type bases in aqueous solutions
Theoretical Studies of Fundamental Pathways for Alkaline Hydrolysis of Carboxylic Acid Esters in Gas Phase | Journal of the American Chemical Society
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On the Cooperativity of Cation−π and Hydrogen Bonding Interactions | The Journal of Physical Chemistry B
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A DFT study on radical-cationic methanol clusters: Structure, bonding and H-transfer - ScienceDirect
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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
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Substituent Effects in Pericyclic Reactions of Radical Cations: The ...
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Comparison of the performance of exact-exchange-based density functional methods: The Journal of Chemical Physics: Vol 137, No 11
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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
