Publicaciones en las que colabora con JUAN CARLOS SANCHO GARCIA (15)

2023

  1. 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

  1. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

    Computation, Vol. 10, Núm. 2

2021

  1. 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

  2. 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

  1. 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

  2. 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

  1. Emerging DFT methods and their importance for challenging molecular systems with orbital degeneracy

    Computation, Vol. 7, Núm. 4, pp. 1-14

2018

  1. 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

  1. 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

  1. 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

  2. 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

  1. 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

  1. Correlation factor approach to the correlation energy functional

    Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17

2001

  1. New approach to the design of density functionals

    Journal of Chemical Physics, Vol. 114, Núm. 5, pp. 2022-2026

1998

  1. 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