Concept
Formule de Lewis
Publications associées (72)
Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps
Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits
Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...
ROYAL SOC CHEMISTRY2023Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps
Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits
Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...
ROYAL SOC CHEMISTRY2023A recipe for cracking the quantum scaling limit with machine learned electron densities
A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...
IOP Publishing Ltd2023Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
AMER CHEMICAL SOC2022Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks
Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka
Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...
NATURE RESEARCH2021Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex
David Lyndon Emsley, Raffaella Buonsanti, Anna Loiudice, Michael Allan Hope, Ona Segura Lecina, Kevin Rossi, Snaedis Björgvinsdóttir, Amrit Venkatesh
Colloidal atomic layer deposition (c-ALD) enables the growth of hybrid organic/inorganic oxide shells with tunable thickness at the nanometer scale around ligand-functionalized inorganic nanoparticles (NPs). This recently developed method has demonstrated ...
2021