Concept
Formule de Lewis
Publications associées (72)
Orbital-Resolved DFT plus U for Molecules and Solids
Nicola Marzari, Iurii Timrov, Eric Macke
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...
Amer Chemical Soc2024Double-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 Ltd2023The convexity condition of density-functional theory
It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]
Melville2023Oxygen 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 ...
2021Synthesis of Kit-of-parts Structures for Reuse
Corentin Jean Dominique Fivet, Gennaro Senatore, Jan Friedrich Georg Brütting, Alex-Manuel Muresan, Ioannis Mirtsopoulos
This paper shows a computational workflow to design a kit of parts consisting of linear bars and spherical joints that can be employed to assemble, take apart, and rebuild diverse reticular structures, e.g. gridshells and space frames. Being able to reuse ...
2021Unravelling the structures of sodiated beta-cyclodextrin and its fragments
Thomas Rizzo, Robert Paul Pellegrinelli, Eduardo Carrascosa Casado, Ali H Abikhodr
We present cryogenic infrared spectra of sodiated beta-cyclodextrin beta-CD + Na, a common cyclic oligosaccharide, and its main dissociation products upon collision-induced dissociation (CID). We characterize the parent ions using high-resolution ion ...
ROYAL SOC CHEMISTRY2021