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Research groups
  Química cuántica

General data

Field of study:
Experimental Sciences
Director:
SAN FABIAN MAROTO, EMILIO
Website:
https://web.ua.es/cuantica/
E-mail:
sanfa@ua.es
Telephone:
+34 965903400 x 3129

Annual reports

Annual report
  • Aplicación de los funcionales de la densidad al cálculo de estados excitados.
  • Estudios teóricos de propiedades electrónicas de nanoestruturas semiconductoras y moleculares.
  • Estudios de los funcionales de correlación y su aplicación a sistemas atómicos y moleculares.
  • Análisis y obtención de nuevos potenciales de correlación electrónica para sistemas de interés químico.
  • Estudios teóricos de reactividad química. Cálculos de curvas y superficies de energía potencial.

 

 

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.

 

 

Proyectos See search box

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: 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 E INNOVACION
    Starting date: 01/06/2020
    Termination date: 31/05/2023
  • 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

Publications See search box

RELEVANT CONTRIBUTIONS IN JOURNALS
  • 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: 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
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)
    Date of performance: 18/12/2017