Publications (184) Publications de JUAN CARLOS SANCHO GARCIA

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

    Advanced Functional Materials, Vol. 34, Núm. 36

  5. 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

  6. On the shoulder of giants

    Theoretical Chemistry Accounts

  7. 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

  8. Something that matters

    Theoretical Chemistry Accounts

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

    ChemPhysChem

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

  4. Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 39, pp. 26417-26428

  5. Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials

    Angewandte Chemie - International Edition, Vol. 62, Núm. 38

  6. Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 16, pp. 11697-11706

  7. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions

    Journal of Chemical Physics, Vol. 158, Núm. 4

  8. Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes

    Chemistry (Switzerland), Vol. 5, Núm. 1, pp. 616-632

  9. Non-empirical quadratic-integrand double-hybrid (QIDH) functionals: Merging DFT and wavefunction methods through parameter-free expressions

    Annual Reports in Computational Chemistry (Elsevier Ltd), pp. 87-119

  10. RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 18, pp. 6062-6069

  11. SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional

    Journal of Chemical Physics, Vol. 159, Núm. 23