List of works - José Carneiro

3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes ⬇️

scientific article published on February 9, 2012

A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis

scientific article published on 8 January 2018

Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies

scientific article published on 01 April 2015

Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones.

scientific article published on 13 September 2009

Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters.

scientific article published on 14 August 2008

Exploring the DNA binding/cleavage, cellular accumulation and topoisomerase inhibition of 2-hydroxy-3-(aminomethyl)-1,4-naphthoquinone Mannich bases and their platinum(II) complexes ⬇️

scientific article published on October 15, 2012

First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation

scientific article published on 15 January 2012

Insights into the interactions of CO2 with amines: a DFT benchmark study.

scientific article published in August 2014

Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

scientific article published on 30 April 2010

Interpretation of conformational effects on 2-endo-norborneol by natural chemical shielding analysis

scientific article published on 01 February 2005

Modeling, kinetic, and equilibrium characterization of paraquat adsorption onto polyurethane foam using the ion-pairing technique.

scientific article published on 4 April 2015

Semisynthetic Phenol Derivatives Obtained from Natural Phenols: Antimicrobial Activity and Molecular Properties.

scientific article published on 29 December 2017

Study on the regioselectivity of the N-ethylation reaction of -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

scientific article published on 12 February 2019

Synthesis of rubrolide analogues as new inhibitors of the photosynthetic electron transport chain

Synthesis, electrochemical studies and anticancer activity of ferrocenyl oxindoles.

scientific article published on 2 July 2010

The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.

scientific article published in August 2013

α- and β-Lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches

scientific article published on 13 December 2018

List of works by José Carneiro