Publications (193) JUAN CARLOS SANCHO GARCIA publications

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2025

  1. Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet-Triplet Gap in Organic Molecules?

    Journal of Chemical Theory and Computation, Vol. 21, Núm. 5, pp. 2558-2568

  2. Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet-Triplet Gap in Organic Molecules?

    Journal of Chemical Theory and Computation

  3. Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions

    Journal of Materials Chemistry C

  4. Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller−Plesset Perturbation Theory and Small Basis Set

    Journal of Physical Chemistry A, Vol. 129, Núm. 24, pp. 5415-5425

  5. Functionalization of Clar’s Goblet Diradical with Heteroatoms: Tuning the Excited-State Energies to Promote Triplet-to-Singlet Conversion

    Journal of Physical Chemistry A, Vol. 129, Núm. 7, pp. 1779-1791

  6. Scientific contributions making a difference

    Theoretical Chemistry Accounts

2024

  1. Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional

    Journal of Computational Chemistry, Vol. 45, Núm. 13, pp. 995-1001

  2. Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 10, pp. 8094-8105

  3. Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

    Journal of Chemical Physics

  4. Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet–Triplet (X−INVEST) Systems

    Advanced Optical Materials

  5. Enhancing Single-Layer WSe2 Light Emission in Perylene-Doped Polymer Films through Efficient Energy Transfer

    Advanced Functional Materials, Vol. 34, Núm. 36

  6. Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

    Journal of Physical Chemistry A, Vol. 128, Núm. 31, pp. 6581-6592

  7. La irrupción de la Inteligencia Artificial (IA) en los dominios científico y social

    Sociología y tecnociencia: Revista digital de sociología del sistema tecnocientífico, Vol. 14, Núm. 2, pp. 113-136

  8. On the shoulder of giants

    Theoretical Chemistry Accounts

  9. Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet-Triplet Excited-State Inversion in Organic Systems

    Journal of Physical Chemistry C, Vol. 128, Núm. 43, pp. 18313-18327

  10. Something that matters

    Theoretical Chemistry Accounts

  11. Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods

    ChemPhysChem, Vol. 25, Núm. 24

2023

  1. Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

    Journal of Chemical Physics, Vol. 159, Núm. 14

  2. Benchmarking DFT Functionals for Excited-State Calculations of Donor−Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing

    Journal of Physical Chemistry A, Vol. 127, Núm. 21, pp. 4743-4757

  3. Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States

    The journal of physical chemistry. A, Vol. 127, Núm. 48, pp. 10189-10196