Publications associées à Hybridation (chimie)

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

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

Tailoring the Hybridization Density of DNA Biosensors through Tunable Surface Functionalization

Sandrine Gerber, Mounir Driss Mensi, Perrine Agnes Edith Robin, Pauline Skigin, Lucas Mayoraz

DNA biosensors are promising candidates for the development of point-of-care diagnosis methods. They can be inserted in microfluidic platforms, are often non-expensive, and can be produced for a variety of targeted analytes. However, their development face ...

2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Christian Wäckerlin, Ulrich Aschauer, Xing Wang, Mehdi Heydari

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Washington2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Vladimir N. Strocov, Neeraj Kumar

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

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

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Jigyasa Nigam, Michael John Willatt

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

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Hybridation (chimie)

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Orbital-Resolved DFT plus U for Molecules and Solids

Tailoring the Hybridization Density of DNA Biosensors through Tunable Surface Functionalization

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Development of Hetero-Vinylbenziodoxolone Reagents for Applications in Synthetic Methodology and Biomolecule Functionalization

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

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

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Graph Chatbot

Chattez avec Graph Search

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Tailoring the Hybridization Density of DNA Biosensors through Tunable Surface Functionalization

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Orbital-Resolved DFT plus U for Molecules and Solids

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Development of Hetero-Vinylbenziodoxolone Reagents for Applications in Synthetic Methodology and Biomolecule Functionalization

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

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