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Research groups
  Química cuántica

General data

Field of study:
Experimental Sciences
E-mail:
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

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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: Nanofabricación para una nueva generación de dispositivos opto-electrónicos
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: CONSELLERIA DE INNOVACIÓN, UNIVERSIDADES, CIENCIA Y SOCIEDAD DIGITAL
    Starting date: 01/01/2021
    Termination date: 31/12/2021
  • Project title: Advanced quantum phenomena in 2D and carbon based materials
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: CONSELLERIA DE INNOVACIÓN, UNIVERSIDADES, CIENCIA Y SOCIEDAD DIGITAL
    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: CONSELLERIA DE INNOVACIÓN, UNIVERSIDADES, CIENCIA Y SOCIEDAD DIGITAL
    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: 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

Publications See search box

RELEVANT CONTRIBUTIONS IN JOURNALS
  • Title: Dynamic Covalent Properties of aNovel Indolo[3,2-b]carbazoleDiradica
    Authors: Badía‐ Domínguez, I.; Peña‐ Álvarez, M.; Wang, D.; Pérez Guardiola, A.; Vida, Y.; Rodríguez González, S.; López Navarrete, J. T.; Hernández Jolín, V.; Sancho-García, J.C.; García Baonza, V
    Journals Chemistry - A European Journal
    Volume: 21
    Pages: 5509 - 5520
    Date: 2021
    ISSN: 0947-6539
    DOI: 10.1002/chem.202005211
  • Title: Singlet-triplet excited-state inversion in heptazine and related molecules: assessment of TD-DFT and ab initio methods
    Authors: Ricci, G.; San-Fabián, E.; Olivier, Y.; Sancho-García, J.C.
    Journals Chemphyschem : a European journal of chemical physics and physical chemistry
    Volume: 22
    Pages: 553 - 560
    Date: 2021
    ISSN: 1439-4235
    DOI: 10.1002/cphc.202000926
  • Title: Singlet-triplet excited-state inversion in heptazine and related molecules: assessment of TD-DFT and ab initio methods
    Authors: Ricci, G.; San-Fabián, E.; Olivier, Y.; Sancho-García, J.C.
    Journals Chemphyschem : a European journal of chemical physics and physical chemistry
    Volume: 22
    Pages: 553 - 560
    Date: 2021
    ISSN: 1439-4235
    DOI: 10.1002/cphc.202000926
  • Title: Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops
    Authors: Van Raden, J.M.; Leonhardt, E.J.; Zakharov, L.N.; Pérez-Guardiola, A.; Pérez-Jiménez, A. J.; Marshall, R.; Brozek, C.K.; Sancho-García, J.C.; Jasti, R.
    Journals Journal of Organic Chemistry
    Volume: 85
    Pages: 129 - 141
    Date: 2020
    ISSN: 0022-3263
    DOI: 10.1021/acs.joc.9b02340
  • Title: Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops
    Authors: Van Raden, J.M.; Leonhardt, E.J.; Zakharov, L.N.; Pérez-Guardiola, A.; Pérez-Jiménez, A. J.; Marshall, R.; Brozek, C.K.; Sancho-García, J.C.; Jasti, R.
    Journals Journal of Organic Chemistry
    Volume: 85
    Pages: 129 - 141
    Date: 2020
    ISSN: 0022-3263
    DOI: 10.1021/acs.joc.9b02340
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
  • 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: 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: 978-1-119-24196-6
    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: 978-1-4665-9131-8
    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: 978-84-9717-346-9
    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: 978-0-444-63714-7
    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: 978-0-85709-265-6
    Book title: Handbook of organic materials for optical and optoelectronic devices
RELEVANT CONFERENCE PAPERS
  • 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: Phosphorus and nitrogen co-doped carbon materials through carbonization of phosphorus-modified polyaniline and its catalytic activity towards oxygen reduction reaction
    Authors: Quílez-Bermejo, J.; Grau-Marín, D.; Ghisolfi, A.; 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: 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