Article-Journal

Calculation of the ELF in the excited state with single-determinant methods
Since its first definition, back in 1990, the electron localization function (ELF) has settled as one of the most commonly employed …
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Cobalt-catalysed nucleophilic fluorination in organic carbonates
A Co(iii) complex featuring a novel benzotriazole-based P–N ligand acts as an efficient catalyst for nucleophilic fluorination …
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Decomposition of solid C60–indene adducts by retro Diels Alder reaction – A kinetic and thermodynamic study
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Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges
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Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene
Catalytic systems based on sub-nanoclusters deposited over different supports are promising for very relevant chemical transformations …
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Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
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The Ehrenfest force field: A perspective based on electron density functions
The topology of the Ehrenfest force field (EhF) is investigated as a tool for describing local interactions in molecules and …
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Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities
We address the effect of Sc-doping on the structure and chemical bonding of Al clusters. Selected Sc-doped Al clusters adsorb and …
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A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
The somewhat elusive concept of aromaticity plays an undeniable role in the chemical narrative, often being considered the principal …
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A real space picture of the role of steric effects in SN2 reactions
AbstractWithin substitution reactions, the Bimolecular Nucleophilic Substitution (SN2) reaction mechanism is one of the most frequently …
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