M. Fernández-Gómez

发表

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

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

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.

Vibrational redundant coordinates of buckminsterfullerene

S. J. Cyvin, E. Brendsdal, M. Fernández-Gómez, 1996 .

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.

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.

An experimental and theoretical study of the reaction of ethanethiol with Cl atoms

J. Albaladejo, A. Garzón, M. Fernández-Gómez, 2007 .

Atmospheric reactions of (H)- and (D)-fluoroalcohols with chlorine atoms.

J. Albaladejo, M. Moral, A. Garzón, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

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 .

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, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

G. Kearley, A. Navarro, M. Fernández-Gómez, 2006 .

The molecular structure and vibrational spectrum of 4-chlorostyrene

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2006 .

The molecular force field of 4-fluorostyrene: an insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculationsElectronic supplementary information (ESI) available: Structural parameters, frequences and force constants of 4-fl

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2003 .

Refined, scaled and canonical force fields for the cis- and trans-3-fluorostyrene conformers. An interplay between theoretical calculations, IR/Raman and INS data

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2002 .

Weak C–H⋯O and C–H⋯π hydrogen bonds in crystal 1-indanone. An structural and spectroscopic analysis

M. Fernández-Gómez, A. Kozioł, J. J. L. González, 2004 .

Atmospheric reactions Cl+CH3-(CH2)n-OH (n=0-4): a kinetic and theoretical study.

J. Albaladejo, A. Garzón, M. Fernández-Gómez, 2006, The Journal of chemical physics.

Theoretical calculation of atmospheric reactions. The case of CH3–CHxOH(CH3)1−x–CHy(CH3)3−y, (x = 1,0; y = 2,1) + Cl

J. Albaladejo, M. Moral, A. Garzón, 2009 .

A revised application of the effective nuclear charge model to the prediction of force constants in trigonal-bipyramid XY5 molecules

M. Martínez-Sánchez, M. Fernández-Gómez, J. J. López-González, 1987 .

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 .

A combined experimental and DFT investigation on the structure and CO-releasing properties of mono and binuclear fac-ReI(CO)3 complexes with 5-pyridin-2-ylmethylene-amino uracils.

M. Fernández-Gómez, P. Sánchez-Sánchez, F. Hueso-Ureña, 2016, Dalton transactions.

Heteropolyhedral silver compounds containing the polydentate ligand N,N,O-E-[6-(hydroxyimino)ethyl]-1,3,7-trimethyllumazine. Preparation, spectral and XRD structural study and AIM calculations.

M. Fernández-Gómez, F. Hueso-Ureña, M. Moreno-Carretero, 2013, Dalton transactions.

Measurement and ab initio modeling of the inelastic neutron scattering of solid melamine

G. Kearley, J. Tomkinson, A. Navarro, 2001 .

Vibrational analysis of the inelastic neutron scattering spectrum of pyridine

G. Kearley, A. Navarro, M. Fernández-Gómez, 2000 .

A new five-coordinated CuIP2NO2 system: XRD structure of 6-acetyl-1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione and its Cu(I) (N5,O61,O4)-tridentate complex with triphenylphosphine. An AIM study of the nature of metal-ligand bonds.

M. Fernández-Gómez, F. Hueso-Ureña, M. Moreno-Carretero, 2008, Dalton transactions.

A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2009 .

Ag‐NOR" proteins are present when transcription is impaired

F. Medina, M. Sánchez-Pina, M. Fernández-Gómez, 1984, Biology of the cell.

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 .

A new, reduced set of scaling factors for both SQM and ESFF calculations

M. Fernández-Gómez, A. Drzewiecka, M. P. Fernández-Liencres, 2010 .

An effective scaling frequency factor method for harmonic vibrational frequencies: The factors’ transferability problem

M. Fernández-Gómez, A. Drzewiecka, M. P. Fernández-Liencres, 2008 .

New insight into the structure, internal rotation barrier and vibrational analysis of 2-fluorostyrene

S. Parker, J. M. Granadino-Roldán, A. Navarro, 2009 .

An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative

M. Fernández-Gómez, M. P. Fernández-Liencres, P. Borowski, 2009 .

An effective scaling frequency factor method for scaling of harmonic vibrational frequencies : theory and preliminary application to toluene

M. Fernández-Gómez, M. P. Fernández-Liencres, P. Borowski, 2007 .

The vibrational analysis of styrene, revisited

J. M. Granadino-Roldán, A. Navarro, M. Fernández-Gómez, 2003 .

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

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

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.

The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole.

Lin-wang Wang, N. Vukmirović, J. M. Granadino-Roldán, 2011, Physical chemistry chemical physics : PCCP.

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 .

Calculation of internal valence force constants for XY6(Oh) octahedral molecules

M. Fernández-Gómez, J. J. López-González, A.Cardenete Espinosa, 1990 .

Pure vibrational force field for XYN branched molecules of high symmetry: Note in advance

M. Fernández-Gómez, J. J. López-González, 1990 .

Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?

José M. Granadino-Roldán, Yoann Olivier, J. Sancho‐García, 2015 .

Tetrachloropyrimidine: molecular structure by electron diffraction, vibrational analysis by infrared, Raman and inelastic neutron scattering spectroscopies, and quantum mechanical calculations

H. Robertson, C. Morrison, D. Rankin, 1999 .

Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculations on the Internal Vibrations of Pyrimidine

G. Kearley, J. Tomkinson, A. Navarro, 1999 .

An experimental and theoretical study on the reaction of Cl with CF3CF2CH2OH

M. Antiñolo, E. Jiménez, J. Albaladejo, 2013 .

Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols.

J. Albaladejo, A. Garzón, M. Fernández-Gómez, 2008, The Journal of chemical physics.

Density functional theory and ab initio methods applied to the analysis of inelastic neutron scattering spectra

G. Kearley, J. Tomkinson, A. Navarro, 1999 .

The icosahedral potential and its applications to the study of the anharmonic effects in the overtone levels of the degenerate vibrations of molecules with Ih symmetry

J. F. Arenas, M. Fernández-Gómez, J. J. López-González, 1986 .

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.