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List of works by Ángel José Pérez-Jiménez

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

scientific article

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

scientific article published on 01 April 2003

Assessment of double-hybrid energy functionals for pi-conjugated systems

scientific article published on 01 August 2009

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

scientific article published on 5 January 2016

Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

scientific article published in 2019

Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons

scientific article published on 23 February 2009

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

scientific article published on 01 September 2007

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

scientific article published on 01 July 2018

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

scientific article published on 01 July 2014

Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries

scientific article published on 01 October 2005

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

scientific article published on 01 January 2004

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

scientific article published on 01 February 2015

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

scientific article published on 10 April 2017

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

scientific article

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

scientific article published in 2019

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

scientific article

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

scientific article published on 26 September 2007

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

scientific article published on 18 March 2015

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.

scientific article published on 7 July 2010

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

scientific article published on 01 May 2017

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

scientific article published on 28 October 2019

Quadratic integrand double-hybrid made spin-component-scaled.

scientific article

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

scientific article published on 12 July 2018

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

scientific article published on 01 June 2020

Range-separated hybrid density functionals made simple

scientific article published on 01 May 2019

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

scientific article published on 4 October 2017

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

scientific article published on 28 August 2015

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

scientific article published on 01 June 2015

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

scientific article published on 26 February 2018

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

scientific article published on 01 October 2014

Uncovering transport properties of 4,4'-bipyridine/gold molecular nanobridges

scientific article published on 01 May 2005

Using circumacenes to improve organic electronics and molecular electronics: design clues.

scientific article published on 26 October 2009

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

scientific article published on 01 December 2019

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