Chirality is ubiquitous in nature, and circularly polarized luminescence (CPL) is one of the
key features of some chiral non-racemic luminescent systems. Among the developed CPL …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

OmcZ nanowires produced by Geobacter species have high electron conductivity (> 30 S
cm− 1). Of 111 cytochromes present in G. sulfurreducens, OmcZ is the only known nanowire …

The exciton chirality method (ECM) is commonly recognized as one of the best approaches
to assign the absolute configuration of biaryls. This paper reports the first exception to this …

Solvent effects on chiroptical properties and spectroscopies can be huge, and affect not only
the absolute value but the sign of molecular chiroptical responses. Therefore, the definition …

We present a new QM/QM/MM-based model for calculating molecular properties and excited
states of solute–solvent systems. We denote this new approach the polarizable density …

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 …

We report a combined molecular dynamics and quantum mechanics (QM)/molecular
mechanics (MM) analysis of the excitonic properties of the Fenna–Matthews–Olson (FMO) …

We present a computational methodology based on a polarizable Quantum Mechanical
(QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical …

We here propose a general and flexible approach, based on fragment diabatization, which
incorporates charge transfer states and significantly increases the reliability of excitonic …