Item


Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

American Institute of Physics

Date: 2018 June 1
Document access: http://hdl.handle.net/2072/311941
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Anàlisi d’error (Matemàtica)
Aproximació, Teoria de l’
Enllaços químics
Funcional de densitat, Teoria del
Metà
Pal·ladi
Pertorbació (Matemàtica)
Polarització (Electricitat)
Reaccions d’addició
Addition reactions
Approximation theory
Chemical bonds
Density functionals
Error analysis (Mathematics)
Methane
Palladium
Polarization (Electricity)
Perturbation (Mathematics)
Title: Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
Type: info:eu-repo/semantics/article
Repository: Recercat

Subjects

Authors


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