In this review, we discuss the successes and challenges of the atomistic modeling of
photoreceptors. Throughout our presentation, we integrate explanations of the primary …

This roadmap reviews the new, highly interdisciplinary research field studying the behavior
of condensed matter systems exposed to radiation. The Review highlights several recent …

We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …

This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …

The second order cumulant method offers a promising pathway to predicting optical
properties in condensed phase systems. It allows for the computation of linear absorption …

Solvation effects on optical rotation are notoriously challenging to model for computational
chemistry, as the specific rotatory power of a molecule can vary wildly going from apolar to …

We present a new library designed to provide a simple and straightforward way to
implement QM/AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular …

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become an
essential tool in computational chemistry, particularly for analyzing complex biological and …

We present a comprehensive computational study of UV/Vis absorption spectra of significant
food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic …