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Research groups
  Quantum Chemistry

@*@(persona.Nombre)*@

General data

Field of study:
Experimental Sciences
Director:
SANCHO GARCIA, JUAN CARLOS
Website:
https://web.ua.es/cuantica/
E-mail:
jc.sancho@ua.es
Telephone:
+34 965903400 x 2149
Telephone:
+34 96 590 3536

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

No data.

 

Proyectos See search box

RELEVANT CONTRIBUTIONS TO RESEARCH PROJECTS
  • Project title: Advanced quantum phenomena in 2D and carbon based materialsING
    Reference: PROMETEO/2021/017
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2024
  • Project title: CONTRATACION RAMÓN Y CAJAL PARA EL DEPARTAMENTO DE QUÍMICA FÍSICA (I)ING
    Reference: RYC2022-035453-I
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/08/2029
  • Project title: DESARROLLO DE FUNCIONALES DE INTERCAMBIO-CORRELACIÓN NO EMPÍRICOS DE ALTA CALIDAD Y PRECISIÓN. APLICACIÓN A ESTADOS FUNDAMENTALES Y EXCITADOS.ING
    Reference: PID2023-152372NB-I00
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/12/2027
  • Project title: CONTRATACION RAMÓN Y CAJAL PARA EL DEPARTAMENTO DE QUÍMICA FÍSICA (I) (Dotación adicional)ING
    Reference: RYC2022-035453-I
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/08/2029
  • Project title: Nanofabricación para una nueva generación de dispositivos opto-electrónicos ING
    Reference: IDIFEDER/2021/016
    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 consumoING
    Reference: IDIFEDER/2020/005
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2020
    Termination date: 31/12/2020
  • Project title: COMPUESTOS ORGÁNICOS Y NANOGRAFENOS PARA LÁSERES PLÁSTICOS APLICADOS A SENSORIZACIÓNING
    Reference: AICO/2021/093
    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)RADICALARIASING
    Reference: PID2019-106114GB-I00
    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.ING
    Reference: ACIF/2018/198
    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 fotónicaING
    Reference: RYC697/05
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE EDUCACION
    Starting date: 01/11/2005
    Termination date: 31/10/2010

Publications See search box

RELEVANT CONTRIBUTIONS IN JOURNALS
  • Title: Comment on 'Dispersion-corrected r2SCAN based double-hybrid functionals"    
    Authors: , Brémond, E.; Pérez-Jiménez, A. J.; , Adamo, C.; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 161
    Pages: 057101-1 - 057101-3
    Date: 2024
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0217811
  • Title: Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States    
    Authors: Pu, Yong-Jin; Valverde, Danillo; Sancho-García, J.C.; , Yoann Olivier
    Journals The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
    Volume: 127
    Pages: 10189 - 10196
    Date: 2023
    ISSN: 1089-5639
    DOI: http://dx.doi.org/10.1021/acs.jpca.3c06573
  • 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: http://dx.doi.org/10.1063/5.0157259
  • Title: Design Strategies for Diradical Boron/Nitrogen Doped Carbon¿Based Materials  
    Authors: , Yoann Olivier; Sancho-García, J.C.
    Journals Angewandte Chemie - International Edition
    Volume: 135
    Pages: e202305501 -
    Date: 2023
    ISSN: 1433-7851
    DOI: http://dx.doi.org/10.1002/ange.202305501
  • 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: 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: http://dx.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: Chiral Ligands Based on Binaphthyl Scaffolds for Pd-Catalyzed Enantioselective C-H Activation/Cycloaddition Reactions
    Authors: , González, J.M.; Ortuño, M. A.; , Vidal, X.; , Mascareñas, J.L.; , Gulías, M.
    Journals Journal of the American Chemical Society
    Volume: 144
    Pages: 21437 - 21442
    Date: 2022
    ISSN: 0002-7863
    DOI: http://dx.doi.org/10.1021/jacs.2c09479
  • Title: Establishing design strategies for emissive materials with an inverted singlet¿triplet energy gap (INVEST): a computational perspective on how symmetry rules the interplay between triplet harvesting and light emission
    Authors: Ricci, Gaetano; Sancho-García, J.C.; , Yoann Olivier
    Journals Journal of Materials Chemistry C
    Volume: 10
    Pages: 12680 - 12698
    Date: 2022
    ISSN: 2050-7526
    DOI: http://dx.doi.org/10.1039/D2TC02508F
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: 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
  • 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
RELEVANT PUBLISHED BOOK CHAPTERS
  • Book chapter title: Non-empirical quadratic-integrand double-hybrid (QIDH) functionals: Merging DFT and wavefunction methods through parameter-free expressions    
    Authors: Sancho-García, J.C.; Adamo, Carlo; , Brémond, E.; Pérez-Jiménez, A. J.
    Editorial: ELSEVIER, B.V.
    Pages: 87 - 119
    Date: 2023
    ISBN:
    Book title: Annual Reports in Computational Chemistry

    DOI: https://doi.org/10.1016/bs.arcc.2023.10.002
  • 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

    DOI: 10.1016/bs.arcc.2015.09.002
  • 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

    DOI: 10.1533/9780857098764.2.219
  • 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.; Pérez-Jiménez, A. J.
    Editorial: Transworld Research Network
    Pages: 151 - 171
    Date: 2004
    ISBN:
    Book title: Recent Research Developments in Chemical Physics

    DOI: 10.1002/chin.200519282
RELEVANT CONFERENCE PAPERS
  • Title: Non-empirical double-hybrid density functionals applied to ground- and excited-state problems: the right answer for the right reason at the right cost?
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 20th International Conference on Density-Functional Theory and its Applications
    Event type: Internacional
    City of performance: Paris (FRANCIA)
    Date of performance: 24/08/2024
  • Title: Role of Computational Chemistry for accurately describing non-covalent interactions driving molecular materials and beyond
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Simposio "Un diálogo experimental-teórico sobre materiales moleculares"
    Event type: Internacional
    City of performance: Valencia (VALENCIA/ VALÈNCIA) (ESPAÑA)
    Date of performance: 10/11/2022
  • Title: Targeted Materials Design: Inverting Excited-States Energies to Boost Efficiency of Light-Emission Processes
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: CMS - Computer and Simulation Workshop
    Event type: Internacional
    City of performance: Aveiro (PORTUGAL)
    Date of performance: 24/03/2021
  • Title: Science and Society: Skills and prospects for employability
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 11th European Symposium on Computing Pi-Conjugated Compounds"
    Event type: Internacional
    City of performance: Zagreb (CROACIA)
    Date of performance: 30/01/2020
  • Title: Modern double-hybrid density functionals for DFT applications
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: XXXVIII Bienal Real Sociedad Española de Química
    Event type: Internacional
    City of performance: Donostia-San Sebastian (GUIPÚZCOA) (ESPAÑA)
    Date of performance: 26/05/2019
  • Title: Disclosing (poly)radicalism in SWCNT by modern DFT methods
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Discussion meeting "Progress in Organic Optoelectronics" (3rd edition)
    Event type: Internacional
    City of performance: Malaga (MÁLAGA) (ESPAÑA)
    Date of performance: 13/12/2018
  • 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: Discussion meeting "Progress in Organic Optoelectronics" (2nd edition)
    Event type: Europeo
    City of performance: (ESPAÑA)
    Date of performance: 17/12/2017
  • Title: Benchmark and Application Studies of Double-Hybrid Density Functionals Based on the Adiabatic Connection Model
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 17th International Conference on Density-Functional Theory and its Applications
    Event type: Internacional
    City of performance: Tällberg (SUECIA)
    Date of performance: 21/08/2017
  • Title: Benchmark and application studies of double-hybrid density functionals based on the adiabatic connection model
    Authors: SANCHO GARCIA, JUAN CARLOS; , 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