Article-Journal

Reply to: An approach to the resolution of the dispute on collective atomic interactions
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Atoms in molecules in real space: a fertile field for chemical bonding
In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.
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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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