Publications associées à Orbitale moléculaire

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

2-D assembly of supramolecular nanoarchitectures on Mg(0001)

Klaus Kern, Magalí Alejandra Lingenfelder, Fernando Pablo Cometto, Bart Willem Stel, Daniel Eduardo Hurtado Salinas

In this work, a Mg(0001) single crystal is used as a novel template to grow 2D supramolecular nano-architectures. By using scanning tunnelling microscopy (STM) and high-resolution X-ray photoemission spectroscopy (HR-XPS), the formation of either a homo-mo ...

ROYAL SOC CHEMISTRY2019

Molecular tunability of surface-functionalized metal nanocrystals for selective electrochemical CO2 reduction

Raffaella Buonsanti, Mounir Driss Mensi, James Richard Pankhurst, Yannick Thomas Guntern

Organic ligands are used in homogeneous catalysis to tune the metal center reactivity; in contrast, clean surfaces are usually preferred in heterogeneous catalysis. Herein, we demonstrate the potential of a molecular chemistry approach to develop efficient ...

ROYAL SOC CHEMISTRY2019

Orbitally selective breakdown of Fermi liquid quasiparticles in Ca1.8Sr0.2RuO4

Marco Grioni, Johan Juul Chang, Gianmarco Gatti

We present a comprehensive angle-resolved photoemission spectroscopy study of Ca1.8Sr0.2RuO4. Four distinct bands are revealed and along the Ru-O bond direction their orbital characters are identified through a light polarization analysis and comparison to ...

AMER PHYSICAL SOC2019

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

Henrik Moodysson Rønnow, Noore Elahi Shaik, Sofie Janas

We have used exact numerical diagonalization to study the excitation spectrum and the dynamic spin correlations in the s = 1/2 next-next-nearest-neighbor Heisenberg antiferromagnet on the square lattice, with additional four-spin ring exchange from higher- ...

AMER PHYSICAL SOC2019

Design, synthesis and characterization of 1,8-naphthalimide based fullerene derivative as electron transport material for inverted perovskite solar cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ulf Anders Hagfeldt, Hui-Seon Kim

A new fullerene derivative, PC61BNI, was designed and synthesized in which [6,6]-phenyl C-61-butyric acid methyl ester (PC61BM) was modified by replacing the methyl group with 1,8-naphthalimide (NI) to investigate the molecular structure modification effec ...

ELSEVIER SCIENCE SA2019

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Orbitale moléculaire

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

2-D assembly of supramolecular nanoarchitectures on Mg(0001)

Molecular tunability of surface-functionalized metal nanocrystals for selective electrochemical CO2 reduction

Orbitally selective breakdown of Fermi liquid quasiparticles in Ca1.8Sr0.2RuO4

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

Design, synthesis and characterization of 1,8-naphthalimide based fullerene derivative as electron transport material for inverted perovskite solar cells

Auger-induced charge migration

Stacking-driven gap formation in layered 1T-TaS2

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Noncovalent Molecular Electronics

Graph Chatbot

Chattez avec Graph Search

2-D assembly of supramolecular nanoarchitectures on Mg(0001)

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Molecular tunability of surface-functionalized metal nanocrystals for selective electrochemical CO2 reduction

Orbitally selective breakdown of Fermi liquid quasiparticles in Ca1.8Sr0.2RuO4

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

Auger-induced charge migration

Design, synthesis and characterization of 1,8-naphthalimide based fullerene derivative as electron transport material for inverted perovskite solar cells

Stacking-driven gap formation in layered 1T-TaS2

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Noncovalent Molecular Electronics