Ir a cuerpo Ir a Estudios, Gobernanza y organización
Logo UA
Research groups
  Quantum Chemistry

General data

Field of study:
Experimental Sciences
E-mail:
Telephone:
+34 965903400 x 3129

Annual reports

Annual report
  • Application of density functionals to the calculation of excited states
  • Theoretical studies of electronic properties of semiconductor and molecular nanostructures
  • Studies of correlation functionals and their application to atomic and molecular systems
  • Analysis and derivation of new electronic correlation potentials for systems of chemical interest
  • Theoretical studies of chemical reactivity. Calculations of potential energy curves and surfaces

 

 

Services offered

No data.

 

Results

No data.

 

Available relevant infrastructure

- Estaciones de trabajo Compaq-Alpha: Una de ellas con cuatro procesadores. - Cluster de 6 PCs AMD 2000+ - Cluster de 32 PCs AMD 2600+ - Cluster-Linux PCs Core2Quad Q6600 2.4GHz, con 1 nodo principal y 8 de cálculo.

 

 

RELEVANT CONTRIBUTIONS TO RESEARCH PROJECTS
  • Project title: Advanced quantum phenomena in 2D and carbon based materials
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2024
  • Project title: COMPUESTOS ORGÁNICOS Y NANOGRAFENOS PARA LÁSERES PLÁSTICOS APLICADOS A SENSORIZACIÓN
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2023
  • Project title: Nanofabricación para una nueva generación de dispositivos opto-electrónicos
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2021
  • Project title: Nuevos materiales y arquitecturas para una electrónica sostenible y de bajo consumo
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2020
    Termination date: 31/12/2020
  • Project title: ESTUDIO TEÓRICO-COMPUTACIONAL DE LAS PROPIEDADES Y PERSPECTIVAS DE APLICACIÓN DE NANOFORMAS ORGÁNICAS (POLI)RADICALARIAS
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/06/2020
    Termination date: 31/05/2023
  • Project title: Estudio teórico-computacional de la estabilidad y transporte de carga de los estados multiplete de más baja energía en oligoacenos orgánicos cìclicos conjugados de tamaño creciente y su evolución con la estructura y dinámica del sistema.
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/09/2018
    Termination date: 31/08/2021
  • Project title: Desarrollo de nuevos métodos computacionales para sistemas conjugados de interés tecnológico en nanoelectrónica y fotónica
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE EDUCACION
    Starting date: 01/11/2005
    Termination date: 31/10/2010
  • Project title: Estudio computacional de nanoestructuras orgánicas tubulares: Autoensamblaje y propiedades nanotecnológicas
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE ECONOMIA Y EMPRESA
    Starting date: 01/01/2015
    Termination date: 31/12/2017
  • Project title: Cálculo de propiedades estructurales, electrónicas magnéticas y de transporte en materiales y sistemas moleculares
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: TERCERO MIGRACION UXXI-INV
    Starting date: 01/12/2003
    Termination date: 30/11/2008
  • Project title: Estudio de fenómenos de fisisorción, autoensamblaje y dinámica supramolecular entre superficies de grafeno y nanoanillo orgánicos: Origen molecular y variación de las interacciones energéticas entre nanoformas de carbono para su optimización en procesos..
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2018
    Termination date: 31/12/2019

Publications See search box

RELEVANT CONTRIBUTIONS IN JOURNALS
  • Title: Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
    Authors: Brémond, Eric; Rodriguez-Mayorga, M. A. ; Pérez-Jiménez, A. J.; Adamo, Carlo; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 159
    Pages: 141101-1 - 141101-5
    Date: 2023
    ISSN: 0021-9606
    DOI: https://doi.org/10.1063/5.0157259
  • Title: Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
    Authors: Sandoval-Salinas, M.E.; Bernabeu-Cabañero, R.; Pérez-Jiménez, A. J.; San-Fabián, E.; Sancho-García, J.C.
    Journals Physical Chemistry Chemical Physics
    Volume: 25
    Pages: 11697 - 11706
    Date: 2023
    ISSN: 1463-9076
    DOI: http://dx.doi.org/10.1039/D3CP01103H
  • Title: Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
    Authors: , Sandoval-Salinas, M.E.; Brémond, Eric; Pérez-Jiménez, A. J.; Adamo, Carlo; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 158
    Pages: 044105-1 - 044105-13
    Date: 2023
    ISSN: 0021-9606
    DOI: https://doi.org/10.1063/5.0134946
  • Title: Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
    Authors: Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 158
    Pages: 044105-1 - 044105-13
    Date: 2023
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0134946
  • Title: RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties
    Authors: Besalú Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, A. J.; Sancho-García, J.C.; Rodriguez-Mayorga, M. A.
    Journals Journal of Chemical Theory and Computation
    Volume: 19
    Pages: 6062 - 6069
    Date: 2023
    ISSN: 1549-9618
    DOI: https://doi.org/10.1021/acs.jctc.3c00674
  • Title: SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
    Authors: Brémond, Eric; Pérez-Jiménez, A. J.; Sancho-García, J.C.; Adamo, Carlo
    Journals Journal of Chemical Physics
    Volume: 159
    Pages: 234104-1 - 234104-12
    Date: 2023
    ISSN: 0021-9606
    DOI: 10.1063/5.0174048
  • Title: Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew"s Ladder of Density-Functional Approximations
    Authors: Sancho-García, J.C.
    Journals Journal of Chemical Theory and Computation
    Volume: 18
    Pages: 293 - 308
    Date: 2022
    ISSN: 1549-9618
    DOI: https://doi.org/10.1021/acs.jctc.1c00981
  • Title: On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers: an experimental and computational approach
    Authors: MARTÍNEZ-SÁNCHEZ, BEATRIZ; Quílez-Bermejo, J.; San-Fabián, E.; Cazorla-Amorós, D.; Morallón, E.
    Journals Journal of Materials Chemistry A
    Volume: 10
    Pages: 7271 - 7290
    Date: 2022
    ISSN: 2050-7488
    DOI: https://doi.org/10.1039/D1TA10322A
  • Title: Stability of the polyynic form of C18, C22 , C26, and C30 nanorings: a challenge tackled by range-separated double-hybrid density functionals
    Authors: Brémond, Eric; Pérez-Jiménez, A. J.; Adamo, Carlo; Sancho-García, J.C.
    Journals Physical Chemistry Chemical Physics
    Volume: 24
    Pages: 4515 - 4525
    Date: 2022
    ISSN: 1463-9076
    DOI: http://dx.doi.org/10.1039/d1cp04996h
  • Title: Tackling An Accurate Description of Molecular Reactivity with Double-Hybrid Density Functionals
    Authors: Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 156
    Pages: 161101-1 - 161101-7
    Date: 2022
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0087586
RELEVANT PUBLISHED BOOKS
  • Title: La teoria del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportacion de nuevos aspectos sobre sus posibilidades y limitaciones
    Authors: Sancho-García, J.C.
    Editorial: Biblioteca Virtual Miguel de Cervantes (Universidad de Alicante)
    Date: 2004
    ISBN: 84-688-8031-0
  • Title: Research in Atomic Structure.
    Authors: , Fraga, S.; , Klobukowski, M.; , Muszynska, J.; San-Fabián, E.; , Saxena, K.M.S.; , Sordo, J.A.; , Sordo, T.L.
    Editorial: Springer-Verlag
    Date: 1993
    ISBN: 0-387-56237-0
    DOI: https://doi.org/10.1007/978-3-642-93532-9
  • Title: Nuevas expresiones para aproximar la energia de correlacion en atomos y moleculas
    Authors: Pérez-Jiménez, A. J.; , Moscardó Lloréns, federico
    Editorial: Generalitat Valenciana-Instituto de Cultura Juan Gil-Albert
    Date: 1999
    ISBN: 84-7784-338-4
RELEVANT PUBLISHED BOOK CHAPTERS
  • Book chapter title: Método POGIL como estrategia de aprendizaje grupal en asignaturas de ciencias
    Authors: , David Salinas Torres; , Francisco Montilla Jiménez; , Miriam Navlani García; , Jessica Chaparro Garnica; , Beatriz Martínez Sánchez; Flores-Lasluisa, J.X.; GARCIA RODRIGUEZ, MARIO; Sancho-García, J.C.
    Editorial: Editorial Octaedro, S.L.
    Pages: 265 - 266
    Date: 2020
    ISBN:
    Book title: Redes Innovaestic 2020. Libro de Actas
  • Book chapter title: Theoretical study of strained carbon-based nanobelts: structural, energetical, electronic, and magnetic properties of [n]cyclacenes
    Authors: , Moral, M.; , Pérez-Guardiola, A.; San-Fabián, E.; Pérez-Jiménez, A. J.; Sancho-García, J.C.
    Editorial: Wiley-Scrivener
    Pages: 165 - 180
    Date: 2017
    ISBN:
    Book title: Advanced Magnetic and Optical Materials

    DOI: 10.1002/9781119241966.CH6
  • Book chapter title: Electronic Properties and Transport in Finite-Size Two-Dimensional Carbons
    Authors: Sancho-García, J.C.; Pérez-Jiménez, A. J.
    Editorial: CRC Press
    Pages: 91 - 103
    Date: 2016
    ISBN:
    Book title: Graphene Science Handbook: Electrical and Optical Properties

    DOI: 10.1201/B19642-9
  • Book chapter title: Modeling Nanocontacts and nanowires with Molecular Dynamics
    Authors: Caturla M. J.; Chiappe, G; Louis, E.; San-Fabián, E.; Untiedt,C.; Sabater C.
    Editorial: Universitat d'Alacant
    Pages: 237 - 247
    Date: 2015
    ISBN:
    Book title: Recent Advances within the field of Materials Science in Spain
  • Book chapter title: The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions
    Authors: , Calbo, J.; , Ortí, E.; Sancho-García, J.C.; , Aragó, J.
    Editorial: Elsevier Science
    Pages: 37 - 102
    Date: 2015
    ISBN:
    Book title: Annual Reports in Computational Chemistry
  • Book chapter title: Charge generation and transport in organic materials
    Authors: Sancho-García, J.C.
    Editorial: Woodhead Publishing
    Pages: 219 - 244
    Date: 2013
    ISBN:
    Book title: Handbook of organic materials for optical and optoelectronic devices
  • Book chapter title: Trabajo de coordinación para la implementación del cuarto curso del Grado en Química
    Authors: Alcañiz-Monge, J.; , Bru, Roque; Cazorla-Amorós, D.; Chinchilla, R.; Feliu, J. M.; Fernández-Torres, M.J.; Gras, L.; Guijarro, D.; Illán-Gómez, M.J.; Juárez, M.; MOLTO BERENGUER, JULIA; Mora, J.; Ramón, D. J.; San-Fabián, E.; Silvestre-Albero, J.; Todolí, J.L.
    Editorial:
    Pages: 804 - 825
    Date: 2013
    ISBN:
    Book title: Producción científica y actividad de innovación docente
  • Book chapter title: Diseño de nuevos guiones de prácticas de química con actividades no presenciales en el Grado de Nutrición Humana y Dietética
    Authors: Sánchez-Sánchez, C.M.; Pérez-Jiménez, A. J.
    Editorial: UNIVERSIDAD DE ALICANTE
    Pages: 2394 - 2408
    Date: 2010
    ISBN:
    Book title: Nuevas Titulaciones y Cambio Universitario

    RUA: http://hdl.handle.net/10045/19881
  • Book chapter title: Molecular Electronics with Gaussian98/03
    Authors: Palacios, J. J.; Pérez-Jiménez, A. J.; , Louis, E.; San-Fabián, E.; , Vergés, J.A.; , García, Y.
    Editorial: World Scientific Publishing
    Pages: 1 - 46
    Date: 2005
    ISBN:
    Book title: Computational Chemistry: Reviews of Current Trends. Vol. 9

    DOI: http://dx.doi.org/10.1142/9789812701305_0001
  • Book chapter title: Description of pi-conjugation effects by means of torsional energy profiles
    Authors: Sancho-García, J.C.; , J.C. Sancho-García, A.J. Pérez-Jiménez; Pérez-Jiménez, A. J.
    Editorial: Transworld Research Network
    Pages: 151 - 171
    Date: 2004
    ISBN:
    Book title: Recent Research Developments in Chemical Physics
RELEVANT CONFERENCE PAPERS
  • Title: On the mechanism of the electrochemical functionalization of carbon nanotubes with aminophenylphosphonic acid isomers. An experimental and computational approach
    Authors: MARTÍNEZ-SÁNCHEZ, BEATRIZ; Quílez-Bermejo, J.; San-Fabián, E.; Cazorla-Amorós, D.; Morallón, E.
    Type of participation: Ponencia
    Conference name: Carbon 2022 Carbon for a Cleaner Future
    Event type: Internacional
    City of performance: Londres (REINO UNIDO (Gran Bretaña e Irlanda del Norte))
    Date of performance: 03/07/2022
  • Title: A computational and experimental approach towards the knowledge of catalytic sites for oxygen reduction reaction in N-doped carbon materials
    Authors: Quílez-Bermejo, J.; San-Fabián, E.; Morallón, E.; Cazorla-Amorós, D.
    Type of participation: Ponencia
    Conference name: Carbon 2019
    Event type: Internacional
    City of performance: Lexington, Kentucky (ESTADOS UNIDOS DE AMÉRICA)
    Date of performance: 14/07/2019
  • Title: Towards understanding of the catalytic active sites of N- doped carbon materials through experimental and DFT computational studies.
    Authors: Quílez-Bermejo, J.; San-Fabián, E.; Morallón, E.; Cazorla-Amorós, D.
    Type of participation: Ponencia
    Conference name: Hyceltec ed. 2019
    Event type: Internacional
    City of performance:
    Date of performance: 01/07/2019
  • Title: Elucidating the (poly-)radical character of organic molecules by the Fermi-smearing finite-temperature DFT method
    Authors: Sancho-García, J.C.; , Pérez Jiménez, A.J.; , Casanova, D.; , Pérez-Guardiola, A.; , Sandoval-Salinas, M.E.
    Type of participation: Ponencia invitada
    Conference name: 8th European Symposium on Computing Pi-Conjugated Compounds
    Event type: Internacional
    City of performance: Nápoles (ITALIA)
    Date of performance: 18/01/2018
  • Title: Thermally Activated Delayed Fluorescence (TADF): Insights from Theory and Simulations at the Nanoscale
    Authors: Sancho-García, J.C.; , Muccioli, L.; , Olivier, Y.
    Type of participation: Ponencia invitada
    Conference name: 2nd edition
    Event type: Europeo
    City of performance: Valencia (VALENCIA/ VALÈNCIA)
    Date of performance: 18/12/2017
  • Title: Benchmark and application studies of double-hybrid density functionals based on the adiabatic connection model
    Authors: Sancho-García, J.C.; , Savarese, M.; , Adamo, C.; , Brémond, E.; Pérez-Jiménez, A. J.
    Type of participation: Ponencia invitada
    Conference name: 17th International Conference on Density Functional Theory and its Applications
    Event type: Europeo
    City of performance: Tällberg (SUECIA)
    Date of performance: 21/08/2017
  • Title: Functional and supramolecularly ordered conjugated materials: what can we learn from Computational Chemistry?
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Discussion Meeting: Progress in Organic Optoelectronics (1st edition)
    Event type: Europeo
    City of performance: MADRID (ALMERÍA)
    Date of performance: 29/11/2016
  • Title: Double-hybrid density functionals applied to ground- and excited-state properties: merging wavefunction and density approaches to get the best of both worlds
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Charge Transfer Modeling in Chemistry: new methods and solutions for a long-standing problem
    Event type: Europeo
    City of performance: Paris (FRANCIA)
    Date of performance: 07/04/2015
  • Title: Merging non-local (van der Waals) corrections with double-hybrid density functionals
    Authors: Sancho-García, J.C.; , Aragó, J.; , Ortí, E.; , Calbo, J.; , Olivier, Y.
    Type of participation: Ponencia
    Conference name: 6th European Symposium on Computing Pi-Conjugated Compounds
    Event type: Internacional
    City of performance: Olomouc (CHECA, REPÚBLICA)
    Date of performance: 05/02/2015
  • Title: Study of blue emitter compounds for OLEDs using a new (TADF) mechanism
    Authors: , Muccioli, L.; , Moral, M.; , Olivier, Y.; Sancho-García, J.C.
    Type of participation: Ponencia
    Conference name: 6th European Symposium on Computing Pi-Conjugated Compounds
    Event type: Internacional
    City of performance: Olomouc (CHECA, REPÚBLICA)
    Date of performance: 05/02/2015