Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops
Van Raden, Jeff M, Leonhardt, Erik J, Zakharov, Lev N, Pérez-Guardiola, A, Pérez-Jiménez, A. J, Marshall, Checkers R, Brozek, Carl K, Sancho-García, J. C, Jasti, Ramesh
Published in Journal of organic chemistry (03.01.2020)
Published in Journal of organic chemistry (03.01.2020)
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Journal Article
Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Sandoval-Salinas, M. E, Bernabeu-Cabañero, R, Pérez-Jiménez, A. J, San-Fabián, E, Sancho-García, J. C
Published in Physical chemistry chemical physics : PCCP (26.04.2023)
Published in Physical chemistry chemical physics : PCCP (26.04.2023)
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Journal Article
Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons
Sandoval-Salinas, M E, Ricci, G, Pérez-Jiménez, A J, Casanova, D, Olivier, Y, Sancho-García, J C
Published in Physical chemistry chemical physics : PCCP (11.10.2023)
Published in Physical chemistry chemical physics : PCCP (11.10.2023)
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Journal Article
Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds
Moral, M, Navarro, A, Pérez-Jiménez, A. J, Sancho-García, J. C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.2020)
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Journal Article
Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
Sandoval-Salinas, M E, Brémond, E, Pérez-Jiménez, A J, Adamo, C, Sancho-García, J C
Published in The Journal of chemical physics (28.01.2023)
Published in The Journal of chemical physics (28.01.2023)
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Journal Article
The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
Pérez-Guardiola, A, Sandoval-Salinas, M E, Casanova, D, San-Fabián, E, Pérez-Jiménez, A J, Sancho-García, J C
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems
Sancho-García, J. C, Pérez-Jiménez, A. J, Savarese, M, Brémond, E, Adamo, C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.03.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.03.2016)
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Journal Article
peri -Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character
Omist, A., Ricci, G., Derradji, A., Pérez-Jiménez, A. J., San-Fabián, E., Olivier, Y., Sancho-García, J. C.
Published in Physical chemistry chemical physics : PCCP (27.10.2021)
Published in Physical chemistry chemical physics : PCCP (27.10.2021)
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Journal Article
From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
Pérez-Guardiola, A, Ortiz-Cano, R, Sandoval-Salinas, M E, Fernández-Rossier, J, Casanova, D, Pérez-Jiménez, A J, Sancho-García, J C
Published in Physical chemistry chemical physics : PCCP (30.01.2019)
Published in Physical chemistry chemical physics : PCCP (30.01.2019)
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Journal Article
The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?
Wykes, M, Pérez-Jiménez, A J, Adamo, C, Sancho-García, J C
Published in The Journal of chemical physics (14.06.2015)
Published in The Journal of chemical physics (14.06.2015)
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Journal Article
Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations
Sancho-García, J C, Brémond, E, Pérez-Jiménez, A J, Ciofini, I, Adamo, C
Published in Electronic Structure (01.12.2022)
Published in Electronic Structure (01.12.2022)
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