Overcoming systematic DFT errors for hydrocarbon reaction energies

Publications associées (32)

À propos
Confidentialité
Mentions légales

Graph Chatbot

The convexity condition of density-functional theory

Edward Baxter Linscott

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]

Aip Publishing2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Cycloalkane Oxidation Catalyzed by Copper-based Catalysts with H2O2 under Mild Conditions

Nukorn Plainpan, Jantira Chimlert

Copper-catalyzed cycloalkane oxidation using H2O2 as an oxidant was investigated under mild conditions. The copper catalysts studied in this work ranged from commercially-available copper(II) salts to copper(II) complexes containing polypyridyl ligands. Va ...

WILEY-V C H VERLAG GMBH2023

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Riccardo Rota

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

IOP Publishing Ltd2023

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Juliette Veronique Schleicher, Ganna Gryn'ova

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Valeriu Scutelnic

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

SPRINGER/PLENUM PUBLISHERS2023

Page 3 sur 4