JUAN CARLOS
SANCHO GARCIA
PROFESOR/A TITULAR UNIVERSIDAD
Publicaciones (181) Publicaciones de JUAN CARLOS SANCHO GARCIA
2024
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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
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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
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Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]
Journal of Chemical Physics
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Enhancing Single-Layer WSe2 Light Emission in Perylene-Doped Polymer Films through Efficient Energy Transfer
Advanced Functional Materials, Vol. 34, Núm. 36
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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
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On the shoulder of giants
Theoretical Chemistry Accounts
2023
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Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
Journal of Chemical Physics, Vol. 159, Núm. 14
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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
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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
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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
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Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials
Angewandte Chemie - International Edition, Vol. 62, Núm. 38
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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
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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
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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
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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
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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
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SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
Journal of Chemical Physics, Vol. 159, Núm. 23
2022
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Double Hybrids and Noncovalent Interactions: How Far Can We Go?
Journal of Physical Chemistry A, Vol. 126, Núm. 16, pp. 2590-2599
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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, Vol. 18, Núm. 1, pp. 293-308
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Establishing design strategies for emissive materials with an inverted singlet-triplet energy gap (INVEST): a computational perspective on how symmetry rules the interplay between triplet harvesting and light emission
Journal of Materials Chemistry C, Vol. 10, Núm. 35, pp. 12680-12698