Comparative Structural, thermodynamic and electronic analyses of ZnAlAn− hydrotalcite-like compounds (An−Cl−, F−, Br−, OH−, CO32− or NO3−): An ab initio study

Deyse G. Costa, Alexandre B. Rocha, Wladmir F. Souza, +2

Applied Clay Science

Materials ScienceInorganic ChemistryZnalan− Hydrotalcite-like CompoundsEngineeringComparative Structural +5

Structural Model Proposition and Thermodynamic and Vibrational Analysis of Hydrotalcite-Like Compounds by DFT Calculations

Deyse G. Costa, Alexandre B. Rocha, Renata Diniz, +3

The Journal of Physical Chemistry C

EngineeringTheoretical Inorganic ChemistryStructural Model PropositionComputational ChemistryChemistry +15

Catalytic oxidation of sulfur and nitrogen compounds from diesel fuel

Wladmir F. Souza, Iara do Rosário Guimarães, Mário César Guerreiro, +1

Applied Catalysis A General

Diesel FuelChemical EngineeringCatalytic ApplicationEngineeringCombustion Science +4

Oxidative Desulfurization of Fuels with Task‐Specific Ionic Liquids

Elizeo Lissner, Wladmir F. Souza, Bauer Costa Ferrera, +1

ChemSusChem

Direct comparison between two structural models by DFT calculations

Ary R. Ferreira, Mateus José Fernandes Martins, Elena V. Konstantinova, +4

Journal of Solid State Chemistry

EngineeringQuantum Field TheoryModel ComparisonDft CalculationsStatistics +1

The Effect of Asphaltenes, Naphthenic Acids, and Polymeric Inhibitors on the Pour Point of Paraffins Solutions

Geiza E. Oliveira, Cláudia R. E. Mansur, Elizabete F. Lucas, +2

Journal of Dispersion Science and Technology

EngineeringOrganic ChemistryChemistryNaphthenic AcidsEmulsion +17

Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl⁻and CO₃²⁻Counteranions

Deyse G. Costa, Alexandre B. Rocha, Wladmir F. Souza, +2

The Journal of Physical Chemistry B

Ab Initio Study of Reaction Pathways Related to Initial Steps of Thermal Decomposition of the Layered Double Hydroxide Compounds

Deyse G. Costa, Alexandre B. Rocha, Wladmir F. Souza, +2

The Journal of Physical Chemistry C

Materials ScienceInorganic ChemistryChemical ThermodynamicsEngineeringTheoretical Inorganic Chemistry +13

Natural and H2-reduced limonite for organic oxidation by a Fenton-like system: Mechanism study via ESI-MS and theoretical calculations

Wladmir F. Souza, Iara do Rosário Guimarães, Luiz C.A. Oliveira, +3

Journal of Molecular Catalysis A Chemical

Oxygen Reduction ReactionAdvanced Oxidation ProcessChemical EngineeringEngineeringOrganic Oxidation +6

Evaluation of nitrogen effect on ultrasound-assisted oxidative desulfurization process

Matheus A.G. Nunes, Paola A. Mello, Cezar A. Bizzi, +6

Fuel Processing Technology

Chemical EngineeringEngineeringSonoelectrochemistrySonochemistryNitrogen Effect +1