Publications related to Hückel method

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

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

The fundamental relation between electrohelicity and molecular optical activity

Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

Symmetry and Rigidity for Boosting Erbium-Based Molecular Light-Upconversion in Solution

Jean-Claude Bünzli, Alexandre Fürstenberg

Previously limited to highly symmetrical homoleptic triple-helical complexes [Er(Lk)3]3+, where Lk are polyaromatic tridentate ligands, single-center molecular-based upconversion using linear optics and exploiting the excited-state absorption mechanism (ES ...

Weinheim2023

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

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

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Hückel method

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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

The fundamental relation between electrohelicity and molecular optical activity

Symmetry and Rigidity for Boosting Erbium-Based Molecular Light-Upconversion in Solution

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

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Graph Chatbot

Chat with Graph Search

Koopmans Spectral Functionals in Periodic Boundary Conditions

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

The fundamental relation between electrohelicity and molecular optical activity

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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

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

Symmetry and Rigidity for Boosting Erbium-Based Molecular Light-Upconversion in Solution

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

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms