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 …

This paper reports the improvement in the efficiency of embedded‐cluster model (ECM)
calculations in ORCA thanks to the implementation of the fast multipole method. Our …

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 …

Naturally occurring photoenzymes are rare in nature, but among them, fatty acid
photodecarboxylases derived from Chlorella variabilis (Cv FAPs) have emerged as …

The automatic rhodopsin modeling (ARM) approach is a computational workflow devised for
the automatic buildup of hybrid quantum mechanics/molecular mechanics (QM/MM) models …

Abstract Cyclooxygenase‐2 (COX‐2) plays a crucial role in inflammation and has been
implicated in cancer development. Understanding the behavior of COX‐2 in different cellular …