Publications by the researcher in collaboration with ANGEL JOSE PEREZ JIMENEZ (23)

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

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

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

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

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

2005

  1. Molecular electronics with gaussian98/03

    Computational Chemistry: Reviews Of Current Trends, Vol. 9 (World Scientific Publishing Co.), pp. 1-46

2004

  1. Conductance fluctuations in metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 4

  2. Correlation factor approach to the correlation energy functional

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

  3. Electronic transport and vibrational modes in a small molecular bridge: H2in Pt nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 69, Núm. 4

2003

  1. Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on Au(111)

    ChemPhysChem, Vol. 4, Núm. 4, pp. 388-392

  2. First-Principles Phase-Coherent Transport in Metallic Nanotubes with Realistic Contacts

    Physical Review Letters, Vol. 90, Núm. 10, pp. 4

  3. First-principles phase-coherent transport in metallic nanotubes with realistic contacts

    Physical Review Letters, Vol. 90, Núm. 10

  4. Implementing the Keldysh formalism into ab initio methods for the calculation of quantum transport: Application to metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 15, pp. 1553211-1553215

  5. Implementing the Keldysh formalism into ab initio methods for the calculation of quantum transport: Application to metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 15

2002

  1. An ab initio approach to electrical transport in molecular devices

    Nanotechnology

  2. First-principles approach to electrical transport in atomic-scale nanostructures

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 3, pp. 353221-3532214

2001

  1. New approach to the design of density functionals

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