Ústav organické chemie a biochemie
AV ČR

Naši vědci v médiích – výběr z článků, rozhovorů, reportáží
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from <i>Ab Initio</i> Molecular Dynamics
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics
Journal of Physical Chemistry Letters 14 (19): 4403–4408 (2023)
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion\ncorrection scheme D3, which assigns dispersion coefficients based on the neutral form of the atom rather than its actual oxidation state, leads to inaccuracies in the hydration structures of these cations. We evaluated this effect for lithium, sodium, potassium, andcalcium and found that the inaccuracies are particularly pronounced for sodium and\npotassium compared to the experiment. To remedy this issue, we propose disabling the\nD3 correction specifically for all cation-including pairs, which leads to a much better\nagreement with experimental data.
Synthesis of Azidodifluoromethyl Phenyl Sulfone and Its Use as a Synthetic Equivalent of the Azidodifluoromethyl Anion
Journal of Organic Chemistry 88 (11): 6939–6946 (2023)
The Impact of the Solvent Dielectric Constant on A←NH3 Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems
Chemistry - A European Journal 2023: Early View
A quest for ideal electric field-driven MX@C70 endohedral fullerene memristors: which MX fits the best?
Physical Chemistry Chemical Physics 25 (20): 14245-14256 (2023)
N2′-Branched Acyclic Nucleoside Phosphonates Containing 9-Deazahypoxanthine as Inhibitors of Plasmodium falciparum 6-Oxopurine Phosphoribosyltransferase
ChemMedChem 2023: Early View

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