Á. J. Pérez‐Jiménez

University of Alicante — Spain

Physics and Astronomy · Physical Sciences

34h-index3.4kcitations128works4.82yr avg
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Research Topics

Advanced Chemical Physics Studies(52), Molecular Junctions and Nanostructures(35), Spectroscopy and Quantum Chemical Studies(23), Synthesis and Properties of Aromatic Compounds(23), Organic Electronics and Photovoltaics(19)

Publications128 total

Singlet–Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange–Correlation Functional
ACS Omega·2025Open Access
The Role of Theoretical Calculations for INVEST Systems: Complementarity Between Theory and Experiments and Rationalization of the Results
Advanced Optical Materials·2025· 12 citedOpen Access
Functionalization of Clar’s Goblet Diradical with Heteroatoms: Tuning the Excited-State Energies to Promote Triplet-to-Singlet Conversion
The Journal of Physical Chemistry A·2025· 1 cited
Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions
Journal of Materials Chemistry C·2025· 4 citedOpen Access
Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet–Triplet Excited-State Inversion in Organic Systems
The Journal of Physical Chemistry C·2024· 18 cited
Study of Sterically Crowded Alkanes: Assessment of Non‐Empirical Density Functionals Including Double‐Hybrid (Cost‐Effective) Methods
ChemPhysChem·2024· 1 citedOpen Access
Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]
The Journal of Chemical Physics·2024Open Access
Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional
Journal of Computational Chemistry·2024· 2 citedOpen Access
Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
Physical Chemistry Chemical Physics·2024· 5 citedOpen Access
SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
The Journal of Chemical Physics·2023· 11 citedOpen Access
Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
The Journal of Chemical Physics·2023· 10 citedOpen Access
RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties
Journal of Chemical Theory and Computation·2023· 3 citedOpen Access
RPA, an accurate and fast method for the computation of static non-linear optical properties
arXiv (Cornell University)·2023Open Access
Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
The Journal of Chemical Physics·2023· 17 citedOpen Access
Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Physical Chemistry Chemical Physics·2023· 8 citedOpen Access
Correlation <i>vs.</i> exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons
Physical Chemistry Chemical Physics·2023· 34 citedOpen Access
Non-empirical quadratic-integrand double-hybrid (QIDH) functionals
Annual reports in computational chemistry·2023· 2 cited
Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations
Electronic Structure·2022· 13 citedOpen Access
Tackling an accurate description of molecular reactivity with double-hybrid density functionals
The Journal of Chemical Physics·2022· 17 citedOpen Access
Stability of the polyynic form of C<sub>18</sub>, C<sub>22</sub>, C<sub>26</sub>, and C<sub>30</sub>nanorings: a challenge tackled by range-separated double-hybrid density functionals
Physical Chemistry Chemical Physics·2022· 21 citedOpen Access
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Frequent Co-authors

J. C. Sancho-Garcı́a(36), Éric Brémond(14), Carlo Adamo(14), J. J. Palacios(8), Marika Savarese(7), E. Louis(7), Emilio San‐Fabián(7), J. A. Vergés(7), José M. Pérez‐Jordá(5), Federico Moscardó(4), Yoann Olivier(3), A. Pérez‐Guardiola(3), María Eugenia Sandoval‐Salinas(3), David Casanova(3), Gaetano Ricci(2), Neil Qiang Su(1), Xin Xu(1), J. Cornil(1), Jeff M. Van Raden(1), Erik J. Leonhardt(1)