Lista de obras -

Anion photoelectron spectra and ab initio calculations of the iodide-carbon monoxide clusters: I(-)···(CO)(n), n = 1-4

scientific article published on 03 April 2012

Communication: Correct charge transfer in CT complexes from the Becke’05 density functional

artículo científico publicado en 2018

Counterintuitive electron localisation from density-functional theory with polarisable solvent models.

artículo científico publicado en 2015

Density-functional description of alkalides: introducing the alkalide state

artículo científico publicado en 2018

Density-functional description of electrides.

artículo científico publicado en 2014

Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

artículo científico publicado en 2013

Extreme density-driven delocalization error for a model solvated-electron system.

artículo científico publicado en 2013

Interrogating the Becke'05 density functional for non-locality information

artículo científico publicado en 2017

Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment.

artículo científico publicado en 2015

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

artículo científico publicado en 2018

Poisoning density functional theory with benchmark sets of difficult systems

scientific article published in 2022

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

artículo científico publicado en 2019

Single Excitation Energies Obtained from the Ensemble “HOMO–LUMO Gap”: Exact Results and Approximations

artículo científico publicado en 2022

The explicit examination of the magnetic states of electrides.

artículo científico publicado en 2016

The ionic versus metallic nature of 2D electrides: a density-functional description.

artículo científico publicado en 2017

Theoretical Descriptors of Electrides

artículo científico publicado en 2018

Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation.

artículo científico publicado en 2017

Lista de obras de

Anion photoelectron spectra and ab initio calculations of the iodide-carbon monoxide clusters: I(-)···(CO)(n), n = 1-4

Communication: Correct charge transfer in CT complexes from the Becke’05 density functional

Counterintuitive electron localisation from density-functional theory with polarisable solvent models.

Density-functional description of alkalides: introducing the alkalide state

Density-functional description of electrides.

Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

Extreme density-driven delocalization error for a model solvated-electron system.

Interrogating the Becke'05 density functional for non-locality information

Kinetics of the addition of olefins to Si-centered radicals: the critical role of dispersion interactions revealed by theory and experiment.

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Poisoning density functional theory with benchmark sets of difficult systems

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Single Excitation Energies Obtained from the Ensemble “HOMO–LUMO Gap”: Exact Results and Approximations

The explicit examination of the magnetic states of electrides.

The ionic versus metallic nature of 2D electrides: a density-functional description.

Theoretical Descriptors of Electrides

Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation.