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Themed collection Density functional theory and its applications

32 items
Editorial

Density functional theory and its applications

This themed collection is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications.

Graphical abstract: Density functional theory and its applications
Open Access Perspective

The derivative discontinuity of the exchange–correlation functional

Manifestations of the derivative discontinuity of the energy in density functional theory are demonstrated in simple systems in chemistry and physics.

Graphical abstract: The derivative discontinuity of the exchange–correlation functional
Perspective

Density functional tight binding: values of semi-empirical methods in an ab initio era

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

Graphical abstract: Density functional tight binding: values of semi-empirical methods in an ab initio era
Open Access Perspective

One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

The single-orbital-indicator τW/τ does not properly detect all one-orbital-regions.

Graphical abstract: One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
Perspective

Dye chemistry with time-dependent density functional theory

We present a representative panel of TD-DFT applications in the colour chemistry field.

Graphical abstract: Dye chemistry with time-dependent density functional theory
Paper

Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride

M05/6-311+G(2d,p) calculations reveal the role of ion pairs in the conversion of (CH3)3SCl as a function of solvent's permittivity.

Graphical abstract: Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride
Paper

Ligand field density functional theory for the prediction of future domestic lighting

A ligand field density functional theory model for two-open-shell f and d electrons.

Graphical abstract: Ligand field density functional theory for the prediction of future domestic lighting
Paper

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell

The atomic linear response function and its spin density analogue in a spin polarized conceptual density functional theory context.

Graphical abstract: Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell
Open Access Paper

Density-functional description of electrides

Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. A systematic investigation of their electronic structure is conducted using density-functional theory.

Graphical abstract: Density-functional description of electrides
Paper

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

Mixed QTAIM-DFT energetic descriptors are powerful tools to characterize intramolecular bonds.

Graphical abstract: Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue
Paper

Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems

The strong-interaction limit of DFT provides an exchange–correlation potential that is able to describe strong correlation in 1D model chemical systems.

Graphical abstract: Exchange–correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Open Access Paper

Revisiting the density scaling of the non-interacting kinetic energy

Two different density scaling approaches are compared and their prospects for use in functional development are reviewed.

Graphical abstract: Revisiting the density scaling of the non-interacting kinetic energy
Open Access Paper

An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

The adequacy of representative density functional approximations for reactions including heavy elements is tested.

Graphical abstract: An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential
Paper

Polarizability of fullerene [2+2]-dimers: a DFT study

We have performed the first density-functional theory study on the polarizability of fullerene [2+2]-dimers (Cn)2 (n = 20, 24, 30, 36, 50, and 70) and shown that the exaltation of polarizability is typical for all the members of the fullerenes family.

Graphical abstract: Polarizability of fullerene [2+2]-dimers: a DFT study
Paper

ortho-Hydroxylation of aromatic acids by a non-heme FeVO species: how important is the ligand design?

The mechanisms of the ortho-hydroxylation reaction of benzoic acid with two iron-oxo species have been explored, highlighting the importance of ligand design to achieve greater reactivity for these species.

Graphical abstract: ortho-Hydroxylation of aromatic acids by a non-heme FeVO species: how important is the ligand design?
Paper

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules

A new canonical MO calculation approach (right) based on DFT for large systems is proposed. The approach leads to high computation efficiency in massively distributed memory parallel computers.

Graphical abstract: A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules
Open Access Paper

Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE

A comprehensive study of the photochromic diarylethene CMTE is presented, including optical absorption, perceived color, refractive index, and reaction dynamics with non-adiabatic ab initio molecular dynamics.

Graphical abstract: Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE
Paper

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

Experimental phosphorescent lifetimes for various organometallic complexes are well reproduced by spin–orbit coupling TDDFT calculations with a continuum solvation model.

Graphical abstract: Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling
Paper

Influence of intermolecular interactions on solid state luminescence of imidazopyridines: theoretical interpretations using FMO-TDDFT and ONIOM approaches

The polymorph-dependent luminescence of 6CN-HPIP in the solid state was computationally examined using the fragment molecular orbital method.

Graphical abstract: Influence of intermolecular interactions on solid state luminescence of imidazopyridines: theoretical interpretations using FMO-TDDFT and ONIOM approaches
Paper

Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

Graphical abstract: Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer
Paper

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

The influence of substituents, Jahn–Teller distortions, and transition-metals on the spin-state preferences of scorpionate complexes through (multi-determinant) density functional theory.

Graphical abstract: A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
Paper

Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations

Which functional is best suit to calculate Js in lanthanide–radical pairs?

Graphical abstract: Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations
Open Access Paper

Computational screening of structural and compositional factors for electrically conductive coordination polymers

We test a range of building blocks and connectivity for the construction of electroactive metal–organic frameworks.

Graphical abstract: Computational screening of structural and compositional factors for electrically conductive coordination polymers
Paper

Exploring the structure–aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT

Fine-tuning of the molecular topology and macrocyclic aromaticity of N-fused pentaphyrins by changing the number of π electrons and meso-substituents.

Graphical abstract: Exploring the structure–aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT
Paper

Unusual electronic properties and transmission in hexagonal SiB monolayers

Electron transport in an h-SiB monolayer subject to an external bias of 1 V.

Graphical abstract: Unusual electronic properties and transmission in hexagonal SiB monolayers
Paper

Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes

Sensitivity of DFT spin-state energetics to exact exchange is rooted in the description of metal–ligand bonding.

Graphical abstract: Revisiting the role of exact exchange in DFT spin-state energetics of transition metal complexes
Paper

Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study

In addition, the photo-electrochemical water-splitting process (i.e., generation of H2 and O2) on the electrode–water interface has been verified experimentally in the presence of simulated sunlight (pictured).

Graphical abstract: Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study
Paper

Modelling excited states of weakly bound complexes with density functional theory

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

Graphical abstract: Modelling excited states of weakly bound complexes with density functional theory
Paper

Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems

Reaction force and reaction flux fragmentation allow us to identify the specific electronic events that take place along the reaction coordinate.

Graphical abstract: Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems
Paper

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

Transition metal complexes, typically Ru-based complexes, are the most efficient dyes used in dye-sensitized solar cells.

Graphical abstract: The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes
Paper

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

The essential aspects of zero-temperature grand- canonical ensemble density-functional theory are reviewed and used to highlight the assumption of symmetry between electron addition and subtraction that underlies the corrected Koopmans approach of Tozer and De Proft (TDP) for computing electron affinities.

Graphical abstract: Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach
Paper

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

The sTDA method is extended to range-separated hybrid density functionals to compute both CT and valence excitations in very large molecular systems with good accuracy.

Graphical abstract: Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application
32 items

About this collection

This issue is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications (DFT2013) which took placed in Durham, UK, September 2013. The themed issue covers recent developments in Density Functional Theory with a balance between theory and applications, and comprises of both upcoming and established researchers.

The guest editors of the issue are David Tozer (Durham University, UK) and Michael Peach (Lancaster University, UK)

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