List of works - Gregorio García

A DFT approach to the charge transport related properties in columnar stacked π-conjugated N-heterocycle cores including electron donor and acceptor units

scientific article published on 01 January 2015

A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics.

scientific article published on 8 May 2013

A density functional theory insight towards the rational design of ionic liquids for SO2 capture.

scientific article published on May 2015

A detailed study of cholinium chloride and levulinic acid deep eutectic solvent system for CO2 capture via experimental and molecular simulation approaches

scientific article published on 27 July 2015

Assessment of DFT methods for studying acid gas capture by ionic liquids

scientific article published on 01 October 2015

Author Correction: Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight.

scientific article

Characterization of amide-alkanediol intermolecular interactions.

scientific article published on 24 March 2015

Confinement Effects on UV-Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case

scientific article published on 29 March 2013

Crystal structure and charge transport properties of poly(arylene-ethynylene) derivatives: a DFT approach.

scientific article published in April 2013

Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications

article published in 2015

Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics.

scientific article published in February 2010

Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices.

scientific article published in December 2013

Flavonol-carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

scientific article published on 22 January 2016

In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets

scientific article published on 14 December 2015

Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

scientific article

Influence of the alkyl and alkoxy side chains on the electronic structure and charge-transport properties of polythiophene derivatives

scientific article published on 26 April 2011

Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids

scientific article published on 31 August 2015

Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach

scientific article published on 6 February 2017

Solution-based synthesis and processing of Sn- and Bi-doped Cu3SbSe4 nanocrystals, nanomaterials and ring-shaped thermoelectric generators

article

Structure of alkylcarbonate + n-alkane mixed fluids

scientific article published on 15 September 2014

Theoretical Study of Renewable Ionic Liquids in the Pure State and with Graphene and Carbon Nanotubes

scientific article published on 25 August 2015

Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism

scientific article published on 24 July 2015

Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: a DFT study

scientific article published on 01 January 2014

Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials.

scientific article published in June 2009

Theoretical study on the solvation of C60 fullerene by ionic liquids

scientific article published on 12 September 2014

Thermoelectric Properties of Doped-Cu3SbSe4 Compounds: A First-Principles Insight

scientific article published on 31 May 2018

Transition Metal-Hyperdoped InP Semiconductors as Efficient Solar Absorber Materials

scientific article published on 07 February 2020

Water Effect on Acid-Gas Capture Using Choline Lactate: A DFT Insight beyond Molecule-Molecule Pair Simulations

scientific article published on 21 April 2015

List of works by Gregorio García