- 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.
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: 31/08/2027
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
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
Project title: Desarrollo de nuevos métodos computacionales para sistemas conjugados de interés tecnológico en nanoelectrónica y fotónicaING Reference: RYC697/05
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: 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: 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: 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: 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
Title: Tackling an accurate description of molecular reactivity with double-hybrid density functionals Authors: Brémond, Eric; Li, Hanwei; Pérez-Jiménez, A. J.; Sancho-García, J.C.; Adamo, Carlo Journals Journal of Chemical Physics Volume: 156 Pages: 161101-1 - 161101-7 Date: 2022 ISSN: 0021-9606 DOI: https://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: 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
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
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
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
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: 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
Title: Accurate estimates of singlet-triplet splitting in conjugated materials: The key role of the Tamm-Dancoff approximation Authors: Sancho-García, J.C.; , Di Meo, F.; , Trouillas, P.; , Muccioli, L.; , Olivier, Y. Type of participation:
Ponencia Conference name: 5th European Symposium on Computing Pi-Conjugated Compounds Event type: Internacional City of performance: Linköping
(SUECIA) Date of performance: 05/02/2014
Title: Empirical derivation of a united atom force field for OLED materials Authors: , Muccioli, L.; , Zannoni, C.; Sancho-García, J.C.; , Olivier, Y. Type of participation:
Ponencia Conference name: 5th European Symposium on Computing Pi-Conjugated Compounds Event type: Internacional City of performance: Linköping
(SUECIA) Date of performance: 05/02/2014
Title: Rationalizing optical properties of wine pigments with adapted DFT functionals Authors: , Di Meo, F.; Sancho-García, J.C.; , Trouillas, P.; , Rustioni, L Type of participation:
Ponencia Conference name: 5th European Symposium on Computing Pi-Conjugated Compounds Event type: Internacional City of performance: Linköping
(SUECIA) Date of performance: 05/02/2014
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