A Self-Consistent Hubbard U Density-Functional Theory Approach to the Addition-Elimination Reactions of Hydrocarbons on Bare FeO+

Journal of Chemical Physics - United States
doi 10.1063/1.2987444
Full Text
Abstract

Available in full text

Date
Authors
Publisher

AIP Publishing

Related search

Investigation of a Grid-Free Density Functional Theory (DFT) Approach

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
1998English

Looking at Self-Consistent-Charge Density Functional Tight Binding From a Semiempirical Perspective

English

Systematic Study of First-Row Transition-Metal Diatomic Molecules: A Self-Consistent DFT+U Approach

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2010English

Temperature-Dependent Approach to Chemical Reactivity Concepts in Density Functional Theory

International Journal of Quantum Chemistry
Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2018English

Alkyl Cyanates. IX. Addition-Elimination Reactions of Ethyl Cyanate.

Acta Chemica Scandinavica
1966English

U and Xe Transport in UO2±x: Density Functional Theory Calculations

Physical Review B
2011English

Self-Consistent Density Functional Calculations of the Crystal Field Levels in Lanthanide and Actinide Dioxides

Physical Review B
2012English

Raising the Temperature on Density-Functional Theory

Physics
2010English

The Vibrational Spectra of Protonated Water Clusters: A Benchmark for Self-Consistent-Charge Density-Functional Tight Binding

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2007English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy