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Mostrando resultados 1 a 20 de 120
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Vista previa
Fecha de publicación
Título
Autor/es
2015
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
Calbo, Joaquín
;
Ortí Guillén, Enrique
;
Sancho-Garcia, Juan-Carlos
, et al
2-may-2012
Application of double-hybrid density functionals to charge-transfer in N-substituted pentacenequinones
Sancho-Garcia, Juan-Carlos
22-oct-2013
Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds
Di Meo, Florent
;
Trouillas, Patrick
;
Adamo, Carlo
, et al
jul-2017
The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
Hernández-Verdugo, Elisa
;
Sancho-Garcia, Juan-Carlos
;
San-Fabián, Emilio
11-ene-2024
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
Rodríguez-Mayorga, Mauricio
;
Besalú-Sala, Pau
;
Pérez-Jiménez, Ángel J.
, et al
2021
Aprendizaje POGIL: implementación de herramientas para trabajo grupal síncrono
Navlani-García, Miriam
;
Montilla, Francisco
;
Salinas-Torres, David
, et al
30-may-2021
Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
Brémond, Éric
;
Ottochian, Alistar
;
Pérez-Jiménez, Ángel J.
, et al
9-oct-2023
Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
Brémond, Éric
;
Rodríguez-Mayorga, Mauricio
;
Pérez-Jiménez, Ángel J.
, et al
15-feb-2024
Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
Li, Hanwei
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
5-ene-2016
Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
Brémond, Éric
;
Savarese, Marika
;
Su, Neil Qiang
, et al
17-may-2023
Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing
Hall, David
;
Sancho-Garcia, Juan-Carlos
;
Pershin, Anton
, et al
6-abr-2021
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach
Li, Hanwei
;
Tirri, Bernardino
;
Brémond, Éric
, et al
22-jul-2015
Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?
Moral, Mónica
;
Garzón, Andrés
;
Olivier, Yoann
, et al
17-dic-2018
Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives
Canola, Sofia
;
Graham, Christina
;
Pérez-Jiménez, Ángel J.
, et al
9-abr-2019
Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated Molecules
Moral, Mónica
;
Tolosa, Juan
;
Canales-Vázquez, Jesús
, et al
25-jul-2018
Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models
Pérez-Jiménez, Ángel J.
;
Brémond, Éric
;
Adamo, Carlo
, et al
17-jul-2014
Communication: Double-hybrid functionals from adiabatic-connection:The QIDH model
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
, et al
1-jul-2020
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method
Tirri, Bernardino
;
Ciofini, Ilaria
;
Sancho-Garcia, Juan-Carlos
, et al
27-nov-2023
Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States
Pu, Yong-Jin
;
Valverde, Danillo
;
Sancho-Garcia, Juan-Carlos
, et al
28-sep-2018
Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
;
Muccioli, Luca
, et al