Gregorio García

发表

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

M. Khraisheh, Baraa Anaya, S. Aparicio, 2015, Physical chemistry chemical physics : PCCP.

Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications

Mert Atilhan, Gregorio García, Santiago Aparicio, 2015 .

Interfacial Properties of Deep Eutectic Solvents Regarding to CO2 Capture

Mert Atilhan, Gregorio García, Santiago Aparicio, 2015 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2017, Physical chemistry chemical physics : PCCP.

Theoretical Approach to the Study of Thiophene-Based Discotic Systems As Organic Semiconductors

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2013 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2016, Physical chemistry chemical physics : PCCP.

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

Gregorio García, A. Hernández-Laguna, J. M. Granadino-Roldán, 2013, Journal of chemical theory and computation.

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

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2013, The Journal of chemical physics.

Systematic Study on the Viscosity of Ionic Liquids: Measurement and Prediction

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, The journal of physical chemistry. B.

DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives.

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2016, The Journal of chemical physics.

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

Gregorio García, J. M. Granadino-Roldán, A. Garzón, 2009, The Journal of chemical physics.

Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach.

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2016, The Journal of chemical physics.

The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

Viscous origin of ionic liquids at the molecular level: A quantum chemical insight

S. Aparicio, M. Atilhan, Gregorio García, 2014 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, Physical chemistry chemical physics : PCCP.

Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2011 .

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2012 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, The journal of physical chemistry. B.

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, The journal of physical chemistry. B.

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

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2015, Physical chemistry chemical physics : PCCP.

Poly(arylenethynyl-thienoacenes) as candidates for organic semiconducting materials. A DFT insight

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2012 .

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

Insights into alkyl lactate + water mixed fluids

S. Aparicio, M. Atilhan, Gregorio García, 2014 .

Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods

M. Khraisheh, David W. Rooney, S. Aparicio, 2017 .

Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

Gregorio García, D. Yufit, M. Moral, 2014 .

Two-electron versus one-electron reduction of chalcogens by uranium(III): synthesis of a terminal U(V) persulfide complex

I. Ciofini, Gregorio García, M. A. Antunes, 2014 .

Characterization of amide-alkanediol intermolecular interactions.

S. Aparicio, M. Atilhan, Gregorio García, 2015, The journal of physical chemistry. B.

Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective.

S. Aparicio, M. Atilhan, Gregorio García, 2015, Physical chemistry chemical physics : PCCP.

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2015 .

A theoretical study on ionic liquid endohedral C540 fullerene

S. Aparicio, M. Atilhan, Gregorio García, 2014 .

Theoretical study on the solvation of C60 fullerene by ionic liquids.

S. Aparicio, M. Atilhan, Gregorio García, 2014, The journal of physical chemistry. B.

A molecular dynamics study on aminoacid-based ionic liquids

S. Aparicio, M. Atilhan, Gregorio García, 2016 .

Structure of alkylcarbonate + n-alkane mixed fluids.

S. Aparicio, M. Atilhan, Gregorio García, 2014, The journal of physical chemistry. B.

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

Gregorio García, A. Hernández-Laguna, A. Navarro, 2011, Physical chemistry chemical physics : PCCP.

The Role of Linear Alkyl and Alkoxy Side Chains in the Modulation of the Structure and Electrical Properties of Bithiophene:a Theoretical Study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010 .

Experimental and DFT Approach on the Determination of Natural Gas Hydrate Equilibrium with the Use of Excess N2 and Choline Chloride Ionic Liquid as an Inhibitor

M. Khraisheh, M. Castier, B. Tohidi, 2016 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, Physical chemistry chemical physics : PCCP.

Molecular structure, conformational preferences and vibrational analysis of 2-hydroxystyrene: A computational and spectroscopic research

Gregorio García, J. M. Granadino-Roldán, A. Garzón, 2010 .

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

S. Aparicio, M. Atilhan, Gregorio García, 2016, Physical chemistry chemical physics : PCCP.

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

S. Aparicio, M. Atilhan, Gregorio García, 2015, The journal of physical chemistry. B.

Flavonols on graphene: a DFT insight

S. Aparicio, M. Atilhan, Gregorio García, 2015, Theoretical Chemistry Accounts.

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

I. Ciofini, C. Adamo, Gregorio García, 2013, The journal of physical chemistry letters.

An approach for the rationalization of melting temperature for deep eutectic solvents from DFT

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

Nanowetting of Graphene by Ionic Liquid Droplets

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

DFT Study of the Ambipolar Character of Polymers on the Basis of s-Tetrazine and Aryl Rings

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2015 .

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

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2014, The Journal of chemical physics.

Optoelectronic and Charge Transport Properties of Oligomers Based on Phenylethynylene Units Linked to Thieno-acenes: A DFT Study

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2011 .

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.

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010, The Journal of chemical physics.

Theoretical Study of Bis(phenylethynyl)thienoacenes as Precursors of Molecular Wires for Molecular Electronics

Gregorio García, M. Moral, J. M. Granadino-Roldán, 2010 .

Density Functional Theory Study on the Cholinium Dihydrogenphosphate Ionic Liquid for Acid Gas Removal

S. Aparicio, M. Atilhan, Gregorio García, 2015, Journal of Solution Chemistry.

A theoretical study on mitigation of CO2 through advanced deep eutectic solvents

Mert Atilhan, Gregorio García, Santiago Aparicio, 2015 .

Insights into choline chloride–phenylacetic acid deep eutectic solvent for CO2 absorption

Tausif Altamash, S. Aparicio, M. Atilhan, 2016 .

Interfacial properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding CO2, SO2 and water from molecular dynamics

S. Aparicio, M. Atilhan, Gregorio García, 2016 .

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

I. Ciofini, C. Adamo, Gregorio García, 2013, Physical chemistry chemical physics : PCCP.

Interfacial Properties of Double Salt Ionic Liquids: A Molecular Dynamics Study

S. Aparicio, M. Atilhan, Gregorio García, 2015 .

Deep Eutectic Solvents: Physicochemical Properties and Gas Separation Applications

S. Aparicio, M. Atilhan, R. Ullah, 2015 .

Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach.

Gregorio García, J. M. Granadino-Roldán, A. Navarro, 2016, The Journal of chemical physics.

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

S. Aparicio, Gregorio García, Mert Atilhan, 2015, The journal of physical chemistry. B.