We have successfully studied the charge transfer kinetics between carbon paste electrodes
and dopamine using green synthesized rectangular monoclinic CuO nanoparticles (NPs) …

deMon2k is a readily available program specialized in Density Functional Theory (DFT)
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …

Important contemporary biological and materials problems often depend on interactions that
span orders of magnitude differences in spatial and temporal dimensions. This Tutorial …

Cuby is a computational chemistry framework written in the Ruby programming language. It
provides unified access to a wide range of computational methods by interfacing external …

We propose a methodology for simulating attosecond electron dynamics in large molecular
systems. Our approach is based on the combination of real time time-dependent-density …

Quantum mechanics/molecular mechanics (QM/MM) calculations are applied for
anharmonic vibrational analyses of biomolecules and solvated molecules. The QM/MM …

We summarize in this article the recent progress made in our laboratories in the
development of numerical approaches dedicated to investigating ultrafast physicochemical …

Multicomponent Density Functional Theory (MDFT) is a promising methodology to
incorporate nuclear quantum effects, such as zero-point energy or tunneling, or to simulate …

Population analyses are part of the theoretical chemist's toolbox. They provide means to
extract information about the repartition of the electronic density among molecules or solids …

A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is
developed, implemented and benchmarked in the framework of auxiliary density functional …