EMILIO
SAN FABIAN MAROTO
Investigador en el periodo 1981-2024
JUAN CARLOS
SANCHO GARCIA
PROFESOR/A TITULAR UNIVERSIDAD
Publicaciones en las que colabora con JUAN CARLOS SANCHO GARCIA (15)
2023
-
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
2022
2021
-
Peri -Acenoacene molecules: Tuning of the singlet and triplet excitation energies by modifying their radical character
Physical Chemistry Chemical Physics, Vol. 23, Núm. 41, pp. 24016-24028
-
Singlet-Triplet Excited-State Inversion in Heptazine and Related Molecules: Assessment of TD-DFT and ab initio Methods
ChemPhysChem, Vol. 22, Núm. 6, pp. 553-560
2020
-
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3590-3600
-
Nonempirical (double-hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
International Journal of Quantum Chemistry, Vol. 120, Núm. 11
2019
-
Emerging DFT methods and their importance for challenging molecular systems with orbital degeneracy
Computation, Vol. 7, Núm. 4, pp. 1-14
2018
-
The role of topology in organic molecules: Origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
Physical Chemistry Chemical Physics, Vol. 20, Núm. 10, pp. 7112-7124
2017
-
The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
Theoretical Chemistry Accounts, Vol. 136, Núm. 7
2016
-
Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure-Property Relationships for Cyclic Nanorings
Journal of Physical Chemistry C, Vol. 120, Núm. 38, pp. 22069-22078
-
Theoretical Study of Strained Carbon-Based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes
Advanced Magnetic and Optical Materials (wiley), pp. 165-184
2015
-
Intra- and intermolecular dispersion interactions in [n]cycloparaphenylenes: Do they influence their structural and electronic properties?
ChemPhysChem, Vol. 16, Núm. 7, pp. 1520-1528
2004
-
Correlation factor approach to the correlation energy functional
Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17
2001
-
New approach to the design of density functionals
Journal of Chemical Physics, Vol. 114, Núm. 5, pp. 2022-2026
1998
-
On the application of the Kohn-Sham theory to the calculation of potential energy curves
Chemical Physics Letters, Vol. 288, Núm. 2-4, pp. 418-422