Performance of Exchange–correlation Functionals on Describing Ground State Geometries and Excitations of Alizarin Red S: Effect of Complexation and Degree of Deprotonation

Computational and Theoretical Chemistry - Netherlands
doi 10.1016/j.comptc.2014.06.025
Full Text
Abstract

Available in full text

Date
Authors
Publisher

Elsevier BV

Related search

Effect of Quasiparticle Excitations and Exchange-Correlation in Coulomb Drag in Graphene

Communications Physics
AstronomyPhysics
2019English

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

2019English

The Toxic Effects of Alizarin Red S on Catalase at the Molecular Level

RSC Advances
ChemistryChemical Engineering
2019English

Removal of Alizarin Red S From Aqueous Solution Using Sodium Bentonite

Arab Universities Journal of Agricultural Sciences
2018English

Pseudopotentials From Orbital-Dependent Exchange-Correlation Functionals

Physical Review A
1998English

Classes of Admissible Exchange-Correlation Density Functionals for Pure Spin and Angular Momentum States

International Journal of Quantum Chemistry
Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2009English

Environmental and Complexation Effects on the Structures and Spectroscopic Signatures of Organic Pigments Relevant to Cultural Heritage: The Case of Alizarin and Alizarin–Mg(ii)/Al(iii) Complexes

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2014English

Prediction of Subgap States in Zn- And Sn-Based Oxides Using Various Exchange-Correlation Functionals

Physical Review B
2014English

Performance, Bias, and Efficiency of Foreign Exchange Correlation Forecasts

SSRN Electronic Journal
2008English

Amanote Research

Note-taking for researchers

Follow Amanote

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

Privacy PolicyRefund Policy