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

artículo científico publicado el 9 de febrero de 2012

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 2008

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2017

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

artículo científico publicado en 2019

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

Synthesis, electrochemical studies and anticancer activity of ferrocenyl oxindoles.

artículo científico publicado en 2010

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

artículo científico publicado en 2013

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

artículo científico publicado en 2018

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