List of works - Juan E Peralta

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

scientific article published on 01 December 2019

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

scientific article published on 01 June 2020

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional.

scientific article published on 09 March 2011

All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6)

scientific article published on 01 July 2005

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

scientific article published on 27 December 2018

Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants

scientific article published on 01 July 2005

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches

scientific article published on 01 August 2004

Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70)

scientific article published on 01 June 2004

Density-related properties from self-interaction corrected density functional theory calculations

scientific article published on 14 January 2021

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

scientific article published on 01 October 2008

Electronic properties of the biphenylene sheet and its one-dimensional derivatives.

scientific article published on August 2010

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

scientific article published in November 2005

Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons

scientific article published on 12 July 2007

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

scientific article published on 01 October 2018

First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach

scientific article published on 01 September 2006

Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries

scientific article published on 29 June 2015

Interpretation and Automatic Generation of Fermi-Orbital Descriptors

scientific article published on 10 September 2019

Iron(III)-Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies

scientific article published on 08 December 2020

Local Noncollinear Spin Analysis.

scientific article

Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries

scientific article published on 07 May 2019

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization

scientific article published on 22 August 2012

Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations.

scientific article published on 21 March 2016

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals

scientific article published on 6 May 2010

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands

scientific article published on 29 January 2019

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands

scientific article published on 12 June 2018

Magnetic boron nitride nanoribbons with tunable electronic properties

scientific article published on 12 July 2008

Magnetic exchange couplings evaluated with Rung 3.5 density functionals.

scientific article

Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives

scientific article published on 01 November 2011

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes

scientific article published on 04 March 2014

Magnetic exchange couplings from noncollinear spin density functional perturbation theory

scientific article published in November 2008

Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations.

scientific article published in August 2015

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method

scientific article published on 24 July 2018

On the capriciousness of the FCCF Karplus curve

scientific article published on 01 August 2002

Optical transitions in metallic single-walled carbon nanotubes

scientific article published on 01 September 2005

Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects

scientific article published on 01 April 2004

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

scientific article published on 01 November 2005

Scalar relativistic all-electron density functional calculations on periodic systems

scientific article published on 01 February 2005

Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes

scientific article published on 01 January 2006

Self-interaction error overbinds water clusters but cancels in structural energy differences

scientific article published on 11 May 2020

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

scientific article published on 20 November 2018

Stretched or noded orbital densities and self-interaction correction in density functional theory

scientific article published on 01 May 2019

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

scientific article published on 01 November 2019

The role of range-separated Hartree-Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes

scientific article published on 01 January 2011

Through-bond and through-space J(FF) spin-spin coupling in peridifluoronaphthalenes: accurate DFT evaluation of the four contributions

scientific article published on 01 September 2001

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application

scientific article published in May 2013

List of works by Juan E Peralta