Publications related to Lewis structure

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 Soc2024

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 CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

ROYAL SOC CHEMISTRY2023

Oxygen 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 SOC2022

Using 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 RESEARCH2021

Colloidal-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

Synthesis 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 ...

2021

Unravelling 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

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Lewis structure

Orbital-Resolved DFT plus U for Molecules and Solids

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

A recipe for cracking the quantum scaling limit with machine learned electron densities

The convexity condition of density-functional theory

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

Synthesis of Kit-of-parts Structures for Reuse

Unravelling the structures of sodiated beta-cyclodextrin and its fragments

Graph Chatbot

Chat with Graph Search

Orbital-Resolved DFT plus U for Molecules and Solids

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

A recipe for cracking the quantum scaling limit with machine learned electron densities

The convexity condition of density-functional theory

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

Unravelling the structures of sodiated beta-cyclodextrin and its fragments

Synthesis of Kit-of-parts Structures for Reuse