Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be
highly interdependent on the environment effects and the consequent changes in the …

We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …

Plasmonic metal nanoparticles (PMNPs) are capable of localized surface plasmon
resonance (LSPR) and have become an important component in many experimental …

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 …

We present a computational study on the spectroscopic properties of UV‐Vis absorbing dyes
in water solution. We model the solvation environment by using both continuum and discrete …

Excitation-energy transfer is a key step in processes such as photosynthesis that convert
light into other forms of energy. Time-dependent density functional theory (DFT) in real time …