Directorio
MARIA ROCIO SANCHEZ DE ARMAS
Categoría
Profesor Titular de Universidad
Contacto
Correo electrónico
Departamento
Área
Química Física
Docencia
Investigación
Grupo de investigación
Ciencia de Materiales Avanzados: estructura electrónica, propiedades magnéticas, ópticas y eléctricas (e-MAT)
Proyectos y contratos de investigación
CELDAS SOLARES CON SENSIBILIZADOR: SIMULACIÓN DE LA ACTIVIDAD DEL COLORANTE EN EL PROCESO DE CAPTACIÓN DE ENERGÍA (EXC/2005/FQM-1126 - Investigador/a)
SIMULACIÓN DE CATALIZADORES, REACTIVIDAD DE SUPERFICIES DE TIO2 Y SNO2 DOPADAS CON C, N Y SB, INTERFASES METAL/SOPORTE, Y PROPIEDADES ELECTRÓNICAS DE (MAT2008-04918 - Investigador/a)
CELDAS SOLARES CON SENSIBILIZADOR: SIMULACIÓN DE LA ESTRUCTURA DE LA INTERFASE ELECTROLITO/SEMICONDUCTOR (P08-FQM-3661 - Investigador/a)
FUNCIONALIZACIÓN SUPERFICIAL DE MATERIALES PARA APLICACIONES DE ALTO VALOR AÑADIDO (FUNCOAT). CONSOLIDER-INGENIO (CSD2008-00023 - Investigador/a)
Sensores magnéticos basados en sólidos porosos: mejora de las propiedades magnéticas a través de la adsorción en el poro (US-1380922 - Investigador Principal Consolidado)
Dispositivos Moleculares desde el Punto de Vista de la Química Cuántica (PGC2018-101689-B-I00 - Investigador/a)
Transiciones de Spin, Fotomagnetismo y Conductividad en Materiales Multifuncionales: Estructura Electrónica, Mecanismos de Transición y Activación Ópt (CTQ2015-69019-P - Investigador/a)
Simulación de Catalizadores: Nanopartículas de Metales y Óxidos Metálicos Depositadas en un Soporte: Estructura, Propiedades Electrónicas y Actividad (MAT2012-31526 - Investigador/a)
Libros publicados
Sanchez-De Armas, Mª Del Rocío:
SIMULACIÓN DE LA ACTIVIDAD DEL COLORANTE EN EL PROCESO DE CAPTACIÓN DE ENERGÍA EN CELDAS SOLARES SENSIBILIZADAS. UNIVERSIDAD DE SEVILLA.. 2010.
SIMULACIÓN DE LA ACTIVIDAD DEL COLORANTE EN EL PROCESO DE CAPTACIÓN DE ENERGÍA EN CELDAS SOLARES SENSIBILIZADAS. UNIVERSIDAD DE SEVILLA.. 2010.
Asistencia a congresos
Jaber, Iman;Jiménez-Calzado, Mª Carmen;Sanchez-De Armas, Mª Del Rocío:
Spin-crossover complexes in interaction with the substrate. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022
Spin-crossover complexes in interaction with the substrate. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022
Arias-Olivares, David;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Magnetic behavior of encapsulated Single Molecules Magnets. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022
Magnetic behavior of encapsulated Single Molecules Magnets. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022
Arias-Olivares, David;Jiménez-Calzado, Mª Carmen;Sanchez-De Armas, Mª Del Rocío:
Magnetic Behaviour of Encapsulated Single Molecule Magnets. Ponencia en Congreso. European Workshop on Theoretical Approaches of Molecular Magnetism. Erquy. 2022
Magnetic Behaviour of Encapsulated Single Molecule Magnets. Ponencia en Congreso. European Workshop on Theoretical Approaches of Molecular Magnetism. Erquy. 2022
Sanchez-De Armas, Mª Del Rocío;Brena, Barbara;Rivalta, Ivan;Araujo, C. Moyses:
Fingerprinting CO2 Electrochemical Reduction Pathways by Soft X-ray Spectroscopy: A First Principles Study on Ru Complex Catalyst. Poster en Congreso. PSI-K 2015 Conference. San Sebastian, España. 2015
Fingerprinting CO2 Electrochemical Reduction Pathways by Soft X-ray Spectroscopy: A First Principles Study on Ru Complex Catalyst. Poster en Congreso. PSI-K 2015 Conference. San Sebastian, España. 2015
Brena, B.;Herper, H. ;Lüder, J.;Sanchez-De Armas, Mª Del Rocío;Eriksson, O.;Sanyal, B.:
Intermolecular magnetic interactions in phthalocyanine sandwiches. Comunicación en congreso. Intermolecular magnetic interactions in phthalocyanine sandwiches. Barcelona, España. 2015
Intermolecular magnetic interactions in phthalocyanine sandwiches. Comunicación en congreso. Intermolecular magnetic interactions in phthalocyanine sandwiches. Barcelona, España. 2015
Marcos, Rocío;Xue, Liqin;Sanchez-De Armas, Mª Del Rocío;Ahlquist, Marten S. G.:
Theoretical Investigation of the Iron-Catalyzed Hydrogenation of Bicarbonate to Formate. Poster en Congreso. 1st International Solar Fuel Conference . Uppsala, Suecia. 2015
Theoretical Investigation of the Iron-Catalyzed Hydrogenation of Bicarbonate to Formate. Poster en Congreso. 1st International Solar Fuel Conference . Uppsala, Suecia. 2015
Sanchez-De Armas, Mª Del Rocío;Brena, Barbara;Rivalta, Ivan;Araujo, C. Moyses:
Fingerprinting CO2 Electrochemical Reduction Pathways by Soft X-ray Spectroscopy: A First Principles Study on Ru Complex Catalyst. Poster en Congreso. 1st International Solar Fuel Conference . Uppsala, Suecia. 2015
Fingerprinting CO2 Electrochemical Reduction Pathways by Soft X-ray Spectroscopy: A First Principles Study on Ru Complex Catalyst. Poster en Congreso. 1st International Solar Fuel Conference . Uppsala, Suecia. 2015
Sanchez-De Armas, Mª Del Rocío;S. G. Ahlquist, Mårten:
Cobalt Hangman corroles as catalysts for water oxidation. Poster en Congreso. From South to North in Swedish Theoretical Chemistry. LINKÖPING, SUECIA. 2012
Cobalt Hangman corroles as catalysts for water oxidation. Poster en Congreso. From South to North in Swedish Theoretical Chemistry. LINKÖPING, SUECIA. 2012
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
MOLECULAR MODIFICATION OF COUMARIN DYES FOR MORE EFFICIENT DYE SENSITIZED SOLAR CELLS. Poster en Congreso. WATOC 2011 () (.2011.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2011
MOLECULAR MODIFICATION OF COUMARIN DYES FOR MORE EFFICIENT DYE SENSITIZED SOLAR CELLS. Poster en Congreso. WATOC 2011 () (.2011.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2011
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
DIRECT VS. INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DSSC. Poster en Congreso. OORGDAGAR 2011 () (.2011.STENUNGSBADEN, SUECIA). STENUNGSBADEN, SUECIA. 2011
DIRECT VS. INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DSSC. Poster en Congreso. OORGDAGAR 2011 () (.2011.STENUNGSBADEN, SUECIA). STENUNGSBADEN, SUECIA. 2011
Sanchez-De Armas, Mª Del Rocío;San Miguel-Barrera, Miguel Angel;Oviedo-López, Jaime;Fdez. Sanz, Javier:
REAL-TIME TD-DFT SIMULATIONS IN DYE SENSITIZED SOLAR CELLS: ORGANIC DYES SUPPORTED ON TIO2 NANOCLUSTERS. Conferencia Congreso no publicada. III CONGRESO DE FISICOQUÍMICA TEÓRICA Y COMPUTACIONAL () (.2010.INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS (IVIC) CARACAS, VENEZUELA). INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS (IVIC) CARACAS, VENEZUELA. 2010
REAL-TIME TD-DFT SIMULATIONS IN DYE SENSITIZED SOLAR CELLS: ORGANIC DYES SUPPORTED ON TIO2 NANOCLUSTERS. Conferencia Congreso no publicada. III CONGRESO DE FISICOQUÍMICA TEÓRICA Y COMPUTACIONAL () (.2010.INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS (IVIC) CARACAS, VENEZUELA). INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS (IVIC) CARACAS, VENEZUELA. 2010
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
COUMARIN DERIVATIVES FOR DYE SENSITIZED SOLAR CELLS: A TD-DFT STUDY. Poster en Congreso. ELECTRONIC STRUCTURE PRINCIPLES AND APPLICATIONS ESPA 2010 () (.2010.OVIEDO, SPAIN). OVIEDO, SPAIN. 2010
COUMARIN DERIVATIVES FOR DYE SENSITIZED SOLAR CELLS: A TD-DFT STUDY. Poster en Congreso. ELECTRONIC STRUCTURE PRINCIPLES AND APPLICATIONS ESPA 2010 () (.2010.OVIEDO, SPAIN). OVIEDO, SPAIN. 2010
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
ELECTRONIC ABSORPTION SPECTRA OF SOLAR CELL DYES FROM DFT CALCULATIONS. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008
ELECTRONIC ABSORPTION SPECTRA OF SOLAR CELL DYES FROM DFT CALCULATIONS. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008
Nadler-, Roger;Sanchez-De Armas, Mª Del Rocío;Fdez. Sanz, Javier:
FIRST PRINCIPLES SIMULATIONS OF METAL/WATER INTERFACE. Conferencia Congreso no publicada. 59TH ANNUAL MEETING OF THE INTERNATIONAL SOCIETY OF ELECTROCHEMISTRY (59) (59.2008.SEVILLA). . 2008
FIRST PRINCIPLES SIMULATIONS OF METAL/WATER INTERFACE. Conferencia Congreso no publicada. 59TH ANNUAL MEETING OF THE INTERNATIONAL SOCIETY OF ELECTROCHEMISTRY (59) (59.2008.SEVILLA). . 2008
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
METHANOL ADSORPTION AND DISSOCIATION ON TIO2 (110) FROM FIRST PRINCIPLES CALCULATIONS. Poster en Congreso. ESPA 2006: ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
METHANOL ADSORPTION AND DISSOCIATION ON TIO2 (110) FROM FIRST PRINCIPLES CALCULATIONS. Poster en Congreso. ESPA 2006: ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS. () (.2006.SANTIAGO DE COMPOSTELA). SANTIAGO DE COMPOSTELA. 2006
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
METHANOL ADSORPTION AND DISSOCIATION ON TIO2 (110) FROM FIRST PRINCIPLES CALCULATIONS. Poster en Congreso. CHITEL 2006 () (.2006.CÔTES DE CARTTHAGE, TUNISIE). CÔTES DE CARTTHAGE, TUNISIE. 2006
METHANOL ADSORPTION AND DISSOCIATION ON TIO2 (110) FROM FIRST PRINCIPLES CALCULATIONS. Poster en Congreso. CHITEL 2006 () (.2006.CÔTES DE CARTTHAGE, TUNISIE). CÔTES DE CARTTHAGE, TUNISIE. 2006
Artículos publicados
Arias-Olivares, David;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today. Chemistry. 2023. Vol: 30. Pág. 101489-101499. 10.1016/j.mtchem.2023.101489.
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today. Chemistry. 2023. Vol: 30. Pág. 101489-101499. 10.1016/j.mtchem.2023.101489.
Arias Olivares, David;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today. Chemistry. 2023. Vol: 30. https://doi.org/10.1016/j.mtchem.2023.101489.
Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today. Chemistry. 2023. Vol: 30. https://doi.org/10.1016/j.mtchem.2023.101489.
Villalba, Julia ;Jiménez-Calzado, Mª Carmen;M. Pérez, Emilio;Burzurí, Enrique;Develioglu, Aysegul;Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Gamonal, Arturo;Rial, Eduardo; García-hernández, Mar;Ruiz-gonzalez, Luisa;Sánchez Costa, José:
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules. Nature Communications. 2021. Vol: 12. Núm: 1578. 10.1038/s41467-021-21791-3.
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules. Nature Communications. 2021. Vol: 12. Núm: 1578. 10.1038/s41467-021-21791-3.
Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen;Cárdenas-jirón, Gloria;Borges-martinez, Merlys:
A photo-induced spin-crossover based molecular switching device operating at room temperature. Dalton Transactions. 2021. DOI: 10.1039/d1dt00078k.
A photo-induced spin-crossover based molecular switching device operating at room temperature. Dalton Transactions. 2021. DOI: 10.1039/d1dt00078k.
Sanchez-De Armas, Mª Del Rocío;Montenegro, Nicolas;Develioglu, Aysegul;Burzurí, Enrique;Jiménez-Calzado, Mª Carmen:
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule¿substrate interactions. Nanoscale. 2021. Vol: 13. Pág. 18702-18713. 10.1039/D1NR04577F.
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule¿substrate interactions. Nanoscale. 2021. Vol: 13. Pág. 18702-18713. 10.1039/D1NR04577F.
Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations. Inorganic Chemistry Frontiers. 2021. Vol: 9. Pág. 753-760. 10.1039/d1qi01487k.
Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations. Inorganic Chemistry Frontiers. 2021. Vol: 9. Pág. 753-760. 10.1039/d1qi01487k.
Luna-triguero, Azahara;Vicent-Luna, José Manuel;Calero-Diaz, Sofia;Zaderenko-Partida, Ana Paula;Sanchez-De Armas, Mª Del Rocío:
Exploiting the ¿-bonding for the Separation of Benzene and Cyclohexane in Zeolites. Chemical Engineering Journal. 2020. Vol: 398. https://doi.org/10.1016/j.cej.2020.125678.
Exploiting the ¿-bonding for the Separation of Benzene and Cyclohexane in Zeolites. Chemical Engineering Journal. 2020. Vol: 398. https://doi.org/10.1016/j.cej.2020.125678.
Luna-triguero, Azahara;Gutiérrez-Sevillano, Juan José;Vicent-Luna, José Manuel;Calero-Diaz, Sofia;Sanchez-De Armas, Mª Del Rocío:
pi-Complexation for Olefin/Paraffin Separation using Aluminosilicates. Chemical Engineering Journal. 2020. Vol: 380. https://doi.org/10.1016/j.cej.2019.122482.
pi-Complexation for Olefin/Paraffin Separation using Aluminosilicates. Chemical Engineering Journal. 2020. Vol: 380. https://doi.org/10.1016/j.cej.2019.122482.
Martínez, Carlos;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface. The Journal of Chemical Physics. 2020.
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface. The Journal of Chemical Physics. 2020.
Jonas, Adrian;Dammer, Katharina ;Stiel, Holger ;Kanngießer, Birgit ;Sanchez-De Armas, Mª Del Rocío;Mantouvalou, Ioanna :
Transient Sub-nanosecond Soft X-ray NEXAFS Spectroscopy on Organic Thin Films. Analytical Chemistry. 2020. 10.1021/acs.analchem.0c03845.
Transient Sub-nanosecond Soft X-ray NEXAFS Spectroscopy on Organic Thin Films. Analytical Chemistry. 2020. 10.1021/acs.analchem.0c03845.
Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
The deposition of the spin crossover Fe(II)¿pyrazolylborate complex on Au(111) surface at molecular level. Chemistry: A European Journal. 2020. https://doi.org/10.1002/chem.202003520.
The deposition of the spin crossover Fe(II)¿pyrazolylborate complex on Au(111) surface at molecular level. Chemistry: A European Journal. 2020. https://doi.org/10.1002/chem.202003520.
Sanchez-De Armas, Mª Del Rocío;Cruz-Hernández, Norge;Jiménez-Calzado, Mª Carmen:
Copper-nitroxide based breathing crystals: unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations. Inorganic Chemistry Frontiers. 2019. Vol: 6. 10.1039/c9qi00129h.
Copper-nitroxide based breathing crystals: unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations. Inorganic Chemistry Frontiers. 2019. Vol: 6. 10.1039/c9qi00129h.
Montenegro, Nicolas;Sanchez-De Armas, Mª Del Rocío;Cárdenas-jirón, G.;Jiménez-Calzado, Mª Carmen:
Elucidating the Electronic Structure and Magnetic and Conducting Properties of µ-oxo Mn-phthalocyanine [MnPc(CN)]2O Complex. The Journal of Physical Chemistry C. 2019. Vol: 123. Pág. 28359-28369. 10.1021/acs.jpcc.9b08046.
Elucidating the Electronic Structure and Magnetic and Conducting Properties of µ-oxo Mn-phthalocyanine [MnPc(CN)]2O Complex. The Journal of Physical Chemistry C. 2019. Vol: 123. Pág. 28359-28369. 10.1021/acs.jpcc.9b08046.
Zapata, Jhon;Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Theoretical study of the photoconduction and photomagnetism of BPY[Ni(dmit)2]2 molecular crystal.. Dalton Transactions. 2019. Vol: 48. 10.1039/C9DT03102B.
Theoretical study of the photoconduction and photomagnetism of BPY[Ni(dmit)2]2 molecular crystal.. Dalton Transactions. 2019. Vol: 48. 10.1039/C9DT03102B.
Luna-triguero, Azahara;Vicent-Luna, José Manuel;Poursaeidesfahani, A.;Vlugt, T.j.h.;Sanchez-De Armas, Mª Del Rocío;Gómez-álvarez, Paula;Calero-Diaz, Sofia:
Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites. ACS Applied Materials and Interfaces. 2018. Vol: 10. Núm: 19. Pág. 16911-16917. 10.1021/acsami.8b04106.
Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites. ACS Applied Materials and Interfaces. 2018. Vol: 10. Núm: 19. Pág. 16911-16917. 10.1021/acsami.8b04106.
Sanchez-De Armas, Mª Del Rocío;Cruz-Hernández, Norge;Jiménez-Calzado, Mª Carmen:
Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT plus U Calculations. Chemistry: A European Journal. 2018. https://doi.org/10.1002/chem.201803962.
Light-Induced Spin Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from Periodic DFT plus U Calculations. Chemistry: A European Journal. 2018. https://doi.org/10.1002/chem.201803962.
Sanchez-De Armas, Mª Del Rocío;Jiménez-Calzado, Mª Carmen:
Evaluation of the Giant Ferromagnetic ¿¿d Interaction in Iron-Phthalocyanine Molecule. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol: 122. Núm: 6. Pág. 1678-1690. 10.1021/acs.jpca.7b11356.
Evaluation of the Giant Ferromagnetic ¿¿d Interaction in Iron-Phthalocyanine Molecule. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2018. Vol: 122. Núm: 6. Pág. 1678-1690. 10.1021/acs.jpca.7b11356.
Sanchez-De Armas, Mª Del Rocío:
On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study. The Journal of Physical Chemistry B. 2018. Vol: 122. Núm: 6. Pág. 1846-1851. 10.1021/acs.jpcb.7b12108.
On the Electronic Structure of Cu Chlorophyllin and Its Breakdown Products: A Carbon K-Edge X-ray Absorption Spectroscopy Study. The Journal of Physical Chemistry B. 2018. Vol: 122. Núm: 6. Pág. 1846-1851. 10.1021/acs.jpcb.7b12108.
Marcos, Rocío;Xue, Liqin;Sanchez-De Armas, Mª Del Rocío;Ahlquist, Marten S. G.:
Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction. ACS Catalysis. 2016. Vol: 6. Pág. 2923-2926. 10.1021/acscatal.6b00071.
Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction. ACS Catalysis. 2016. Vol: 6. Pág. 2923-2926. 10.1021/acscatal.6b00071.
Sanchez-De Armas, Mª Del Rocío;Brena, Barbara;Rivalta, Ivan;Araujo, C. Moyses:
Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study. The Journal of Physical Chemistry C. 2015. Vol: 119. Núm: 40. Pág. 22899-22907. 10.1021/acs.jpcc.5b05626.
Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions: A First-Principles Study. The Journal of Physical Chemistry C. 2015. Vol: 119. Núm: 40. Pág. 22899-22907. 10.1021/acs.jpcc.5b05626.
Chaudhary, Shilpi; Gallet, Jean-jacques;Brena, Barbara;Schnadt, Joachim ;Head, Ashley R.;Sanchez-De Armas, Mª Del Rocío;Tissot, Héloïse; Olivieri, Giorgia; Bournel, Fabrice; Montelius, Lars;Ye, Lei;Rochet, François :
Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate. The Journal of Physical Chemistry C. 2015. Vol: 119. Núm: 33. Pág. 19149-19161. 10.1021/acs.jpcc.5b04985.
Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate. The Journal of Physical Chemistry C. 2015. Vol: 119. Núm: 33. Pág. 19149-19161. 10.1021/acs.jpcc.5b04985.
Sanchez-De Armas, Mª Del Rocío:
Nanotecnología inspirada en la naturaleza: celdas solares sensibilizadas con colorante. Encuentros en la Biología. 2015. Vol: IX. Núm: 156. Pág. 32-35.
Nanotecnología inspirada en la naturaleza: celdas solares sensibilizadas con colorante. Encuentros en la Biología. 2015. Vol: IX. Núm: 156. Pág. 32-35.
Sanchez-De Armas, Mª Del Rocío;Ahlquist, Marten S. G.:
On the nature of hydrogen bonds to platinum(II) - which interaction can predict their strength?. Physical Chemistry Chemical Physics. 2015. Vol: 17. Pág. 812-816. 10.1039/C4CP04657A.
On the nature of hydrogen bonds to platinum(II) - which interaction can predict their strength?. Physical Chemistry Chemical Physics. 2015. Vol: 17. Pág. 812-816. 10.1039/C4CP04657A.
Sanchez-De Armas, Mª Del Rocío;Xue, Liqin;Ahlquist, Marten S. G.:
One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid. Chemistry: A European Journal. 2013. Vol: 19. Pág. 11869-11873. 10.1002/chem.20130197.
One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid. Chemistry: A European Journal. 2013. Vol: 19. Pág. 11869-11873. 10.1002/chem.20130197.
Sanchez-De Armas, Mª Del Rocío;San Miguel, Miguel Angel;Oviedo, Jaime;Fernandez Sanz, Javier :
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study. Physical Chemistry Chemical Physics. 2012. Vol: 14. Pág. 225-233. 10.1039/C1CP22058F.
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study. Physical Chemistry Chemical Physics. 2012. Vol: 14. Pág. 225-233. 10.1039/C1CP22058F.
Sanchez-De Armas, Mª Del Rocío;San Miguel-Barrera, Miguel Angel;Oviedo-López, Jaime;Fdez. Sanz, Javier:
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells . The Journal of Chemical Physics. 2012. Vol: 136. Núm: 19. Pág. 194702 -194708. 10.1063/1.4711049.
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells . The Journal of Chemical Physics. 2012. Vol: 136. Núm: 19. Pág. 194702 -194708. 10.1063/1.4711049.
Sanchez-De Armas, Mª Del Rocío;San Miguel-Barrera, Miguel Angel;Oviedo-López, Jaime;Márquez-Cruz, Antonio M.;Fdez. Sanz, Javier:
ELECTRONIC STRUCTURE AND OPTICAL SPECTRA OF CATECHOL ON TIO2 NANOPARTICLES FROM REAL TIME TD-DFT SIMULATIONSW. Physical Chemistry Chemical Physics. 2011. Vol: 13. Núm: 4. Pág. 1506-1514.
ELECTRONIC STRUCTURE AND OPTICAL SPECTRA OF CATECHOL ON TIO2 NANOPARTICLES FROM REAL TIME TD-DFT SIMULATIONSW. Physical Chemistry Chemical Physics. 2011. Vol: 13. Núm: 4. Pág. 1506-1514.
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
DIRECT VS. INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DSSC:CATECHOL AND ALIZARIN. Computational and Theoretical Chemistry. 2011. Vol: 975. Pág. 99-105.
DIRECT VS. INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DSSC:CATECHOL AND ALIZARIN. Computational and Theoretical Chemistry. 2011. Vol: 975. Pág. 99-105.
Nadler-, Roger;Sanchez-De Armas, Mª Del Rocío;Fdez. Sanz, Javier:
COVERAGE AND CHARGE DEPENDENT ADSORPTION OF BUTANETHIOL ON THE AU(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY. Computational and Theoretical Chemistry. 2011. Vol: 975. Pág. 116-121.
COVERAGE AND CHARGE DEPENDENT ADSORPTION OF BUTANETHIOL ON THE AU(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY. Computational and Theoretical Chemistry. 2011. Vol: 975. Pág. 116-121.
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
DIRECT VS INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DYE-SENSITIZED SOLAR CELLS. The Journal of Physical Chemistry C. 2011. Vol: 115. Núm: 22. Pág. 11293-11301.
DIRECT VS INDIRECT MECHANISMS FOR ELECTRON INJECTION IN DYE-SENSITIZED SOLAR CELLS. The Journal of Physical Chemistry C. 2011. Vol: 115. Núm: 22. Pág. 11293-11301.
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fdez. Sanz, Javier:
REAL-TIME TD-DFT SIMULATIONS IN DYE SENSITIZED SOLAR CELLS: THE ELECTRONIC ABSORPTION SPECTRUM OF ALIZARIN SUPPORTED ON TIO2 NANOCLUSTERS. Journal of Chemical Theory and Computation. 2010. Vol: 6. Pág. 2856-2865.
REAL-TIME TD-DFT SIMULATIONS IN DYE SENSITIZED SOLAR CELLS: THE ELECTRONIC ABSORPTION SPECTRUM OF ALIZARIN SUPPORTED ON TIO2 NANOCLUSTERS. Journal of Chemical Theory and Computation. 2010. Vol: 6. Pág. 2856-2865.
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METHANOL AND WATER DISSOCIATION ON TIO2 (110): THE ROLE OF SURFACE OXYGEN. The Journal of Physical Chemistry C. 2008. Vol: 112. Núm: 46. Pág. 17737-17740.
METHANOL AND WATER DISSOCIATION ON TIO2 (110): THE ROLE OF SURFACE OXYGEN. The Journal of Physical Chemistry C. 2008. Vol: 112. Núm: 46. Pág. 17737-17740.
Sanchez-De Armas, Mª Del Rocío;Oviedo-López, Jaime;San Miguel-Barrera, Miguel Angel;Fernández-Sanz, Javier:
METHANOL ADSORPTION AND DISSOCIATION ON TIO2(110) FROM FIRST PRINCIPLES CALCULATIONS. The Journal of Physical Chemistry C. 2007. Vol: 111. Núm: 27. Pág. 10023-10028.
METHANOL ADSORPTION AND DISSOCIATION ON TIO2(110) FROM FIRST PRINCIPLES CALCULATIONS. The Journal of Physical Chemistry C. 2007. Vol: 111. Núm: 27. Pág. 10023-10028.
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CYLODEXTRINS EFFECTS IN THE SUBSTITUTION REACTION OF 4,4'-BPY FOR THE AQUO LIGAND IN AQUOPENTACYANOFERRATE (II): AN ESTIMATION OF THE BINDING CONSTANT. Chemical Physics. 2006. Vol: 320. Núm: 2-3. Pág. 181-187.
