(Time-dependent) Density Functional Theory

Characterization of β-turns by electronic circular dichroism spectroscopy: A coupled molecular dynamics and time-dependent density functional theory computational study
41

Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
61

Full potential x-ray absorption calculations using the time dependent density functional theory
10

Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
25

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory
9

Response functions of semiconductors and insulators : from the Bethe-Salpeter equation to time-dependent density functional theory
198

Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
57

Progress towards a realistic theoretical description of C60 photoelectron-momentum imaging experiments using time-dependent density-functional theory
8

Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
11

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
30

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
5

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
5

Photostriction in Ferroelectrics from Density Functional Theory
7

First-principles density functional theory study of strained wurtzite InP and InAs
12

A molecular density functional theory approach to electron transfer reactions
15

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory
40

Interactions in saccharide/cation/water systems: Insights from density functional theory
10

Systematic construction of models for the exchange hole of density functional theory
134

Gas-phase acidity of D-glucose. A density functional theory study
36

A density functional theory study of the reconstruction of gold (111) surfaces
7