Juan-Carlos Sancho-Garcia, Ph.D.

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Pu YJ, Valverde D, Sancho-García JC, et al. (2023) Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States. The Journal of Physical Chemistry. A
Besalú-Sala P, Bruneval F, Pérez-Jiménez ÁJ, et al. (2023) RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties. Journal of Chemical Theory and Computation. 19: 6062-6069
Olivier Y, Sancho-García JC. (2023) Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials. Angewandte Chemie (International Ed. in English). e202305501
Hall D, Sancho-García JC, Pershin A, et al. (2023) Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing. The Journal of Physical Chemistry. A
Hall D, Sancho-García JC, Pershin A, et al. (2022) Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key! Journal of Chemical Theory and Computation
Brémond É, Tognetti V, Chermette H, et al. (2021) Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations. Journal of Chemical Theory and Computation. 18: 293-308
Brémond É, Ottochian A, Pérez-Jiménez ÁJ, et al. (2021) Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. Journal of Computational Chemistry
Brémond É, Pérez-Jiménez ÁJ, Sancho-García JC, et al. (2020) Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter. The Journal of Chemical Physics. 152: 244124
Salvitti G, Negri F, Pérez-Jiménez ÁJ, et al. (2020) Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods. The Journal of Physical Chemistry. A. 124: 3590-3600
Sanz-Rodrigo J, Olivier Y, Sancho-García JC. (2020) Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence. Molecules (Basel, Switzerland). 25