José Walkimar de M. Carneiro
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View article: A Slab Break-Off Model for Mafic–Ultramafic Igneous Rocks in the South Brasília Belt: Insights Related to Post-Collisional Magmatism
A Slab Break-Off Model for Mafic–Ultramafic Igneous Rocks in the South Brasília Belt: Insights Related to Post-Collisional Magmatism Open
View article: Mechanistic Insights into the Efficiency of Formaldehyde-Based Compounds and Glyoxal as H<sub>2</sub>S Scavengers
Mechanistic Insights into the Efficiency of Formaldehyde-Based Compounds and Glyoxal as H<sub>2</sub>S Scavengers Open
Hydrogen sulfide, H2S, poses significant challenges to the oil and gas industry due to environmental risks, safety concerns, and equipment corrosion. Nonregenerative scavengers like aldehyde-based compounds offer cost-effective solutions f…
View article: Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds
Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds Open
Context A complex supramolecular process involving electrostatic and dispersion interactions and asphaltene aggregation is associated with detrimental petroleum deposition and scaling that pose challenges to petroleum recovery, transportat…
View article: Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst
Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst Open
Context The activation of C-H bonds is a fundamental process in synthetic organic chemistry, which enables their replacement by highly reactive functional groups. Coordination compounds serve as effective catalysts for this purpose, as the…
View article: Density Functional Theory Investigation of the Contributions of π−π Stacking and Hydrogen Bonding with Water to the Supramolecular Aggregation Interactions of Model Asphaltene Heterocyclic Compounds
Density Functional Theory Investigation of the Contributions of π−π Stacking and Hydrogen Bonding with Water to the Supramolecular Aggregation Interactions of Model Asphaltene Heterocyclic Compounds Open
A complex supramolecular process involving electrostatic and dispersion interactions, asphaltene aggregation is associated with detrimental petroleum deposition and scaling that pose challenges to petroleum recovery, transportation, and up…
View article: Microporous Nitrogen-Doped Activated Biochars Derived from Corn: Use of Husk Waste and Urea for CO2 Capture
Microporous Nitrogen-Doped Activated Biochars Derived from Corn: Use of Husk Waste and Urea for CO2 Capture Open
The increase in anthropogenic activity over time has led to an exponential increase in greenhouse gas emissions, especially CO2. Profitable technologies for CO2 capture and separation are conspicuous, and porous biochars derived from bioma…
View article: Exploring borderline S <sub>N</sub> 1–S <sub>N</sub> 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride
Exploring borderline S <sub>N</sub> 1–S <sub>N</sub> 2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride Open
We explored borderline S N X reactions quantum-chemically, revealing a preferred dissociative-S N 2 pathway controlled by solute–solvent interactions through various solvation models.
View article: Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues
Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues Open
Humankind has experienced a remarkable development since it began to design and optimize chemical reactions to achieve valuable compounds. The key to accomplish these tasks is the proper understanding of how chemical transformations occur …
View article: Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues
Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues Open
Humankind has experienced a remarkable development since it began to design and optimize chemical reactions to achieve valuable compounds. The key to accomplish these tasks is the proper understanding of how chemical transformations occur …
View article: CCDC 1912298: Experimental Crystal Structure Determination
CCDC 1912298: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Influence of the Metal−Support and Metal−Metal Interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model
Influence of the Metal−Support and Metal−Metal Interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model Open
The role played by the metal − support (MSI) and metal − metal (MMI) interactions on two important processes in controlling the catalyst performance - nucleation and molecular adsorption – has been investigated using DFT (B3LYP) combined w…
View article: Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal Open
View article: CCDC 2057543: Experimental Crystal Structure Determination
CCDC 2057543: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057547: Experimental Crystal Structure Determination
CCDC 2057547: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057544: Experimental Crystal Structure Determination
CCDC 2057544: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057538: Experimental Crystal Structure Determination
CCDC 2057538: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057548: Experimental Crystal Structure Determination
CCDC 2057548: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057541: Experimental Crystal Structure Determination
CCDC 2057541: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057546: Experimental Crystal Structure Determination
CCDC 2057546: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057542: Experimental Crystal Structure Determination
CCDC 2057542: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057539: Experimental Crystal Structure Determination
CCDC 2057539: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057545: Experimental Crystal Structure Determination
CCDC 2057545: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057540: Experimental Crystal Structure Determination
CCDC 2057540: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2057549: Experimental Crystal Structure Determination
CCDC 2057549: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Supramolecular Dimers Drive the Reaction between Co2 and Alkanolamines Towards Carbonate Formation
Supramolecular Dimers Drive the Reaction between Co2 and Alkanolamines Towards Carbonate Formation Open
View article: Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Synthesis, Cytotoxicity Assay, and Investigation of the Mechanism of Action
Synthetic Naphthoquinone Derivatives as Anticancer Agents in Ovarian Cancer: Synthesis, Cytotoxicity Assay, and Investigation of the Mechanism of Action Open
View article: Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds
Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds Open
View article: Author response for "Revisiting the structure of Heliannuol L: A computational approach"
Author response for "Revisiting the structure of Heliannuol L: A computational approach" Open
View article: Dielectric Behavior Of Water In [bmim] [Tf2N] Room-Temperature Ionic Liquid, Molecular Dynamic Study.
Dielectric Behavior Of Water In [bmim] [Tf2N] Room-Temperature Ionic Liquid, Molecular Dynamic Study. Open
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1-butyl-3-methylimidazolium [bmim] bis(trifluoromethanesulfonyl)im…
View article: Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study
Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study Open
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim] bis(trifluoromethanesulfonyl)i…