It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

Nowadays, gas‐involved electrochemical reactions, such as carbon dioxide reduction
reaction (CO2RR), nitrogen reduction reaction (NRR), and hydrogen evolution reaction …

We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …

This account is written for general users of density functional theory (DFT) methods as well
as experimental researchers who are new to the field and would like to conduct such …

The development of non-empirical double-hybrid density functionals (DHDFs) is a very
active research area with the number of approaches in this field having increased rapidly. At …

The energy difference (ΔE ST) between the lowest singlet (S 1) state and the triplet (T 1)
excited state of a set of azaphenalene compounds, which is theoretically and experimentally …

We continue our work on the long-range corrected double-hybrid density functionals (LC-
DHDFs) ωB2PLYP and ωB2GP-PLYP that we developed in the context of time-dependent …