Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …
Climbing the density functional ladder: Nonempirical meta–generalized gradient approximation designed for molecules and solids
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the
local ingredients of a meta–generalized gradient approximation (meta-GGA). We construct a …
local ingredients of a meta–generalized gradient approximation (meta-GGA). We construct a …
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density
functional for the prediction of lattice constants and band gaps using a set of 40 simple and …
functional for the prediction of lattice constants and band gaps using a set of 40 simple and …
Solutions of the two-dimensional Hubbard model: benchmarks and results from a wide range of numerical algorithms
Numerical results for ground-state and excited-state properties (energies, double
occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a …
occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a …
TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids
The π→ π* transitions of more than 100 organic dyes from the major classes of
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …
chromophores (quinones, diazo,...) have been investigated using a Time-Dependent …
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
In this tutorial review, we focus on a multiscale method to compute the electronic absorption
line shape of molecular dyes embedded in a biological environment. To treat the coupling of …
line shape of molecular dyes embedded in a biological environment. To treat the coupling of …
Screened hybrid density functionals for solid-state chemistry and physics
Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …
extraordinarily successful in providing accurate, computationally tractable treatments of …
Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons
We present a comprehensive theoretical study of the electronic properties and relative
stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes …
stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes …
Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery
Abstract In December 2019, a COVID-19 epidemic was discovered in Wuhan, China, and
since has disseminated around the world impacting human health for millions. Herein, in …
since has disseminated around the world impacting human health for millions. Herein, in …
Enhanced efficiency of organic dye-sensitized solar cells: triphenylamine derivatives
J Preat, C Michaux, D Jacquemin… - The Journal of Physical …, 2009 - ACS Publications
A general TDDFT procedure has been set up that accurately evaluates the UV/vis
absorption spectra of a series of new conjugated metal-free organic dyes based on the …
absorption spectra of a series of new conjugated metal-free organic dyes based on the …