243 citations · 291 across the 9 of their papers we have counts for
5 papers · 1 filter
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini +1
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calcul…
Theoretical study of the influence of the photosynthetic membrane on B800-B850 energy transfer within the peripheral light-harvesting complex LH2
Chawntell Kulkarni, Hallmann Óskar Gestsson, Lorenzo Cupellini +2
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction center proteins f…
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli +3
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library…
Electronic excited states from physically-constrained machine learning
Edoardo Cignoni, Divya Suman, Jigyasa Nigam +3
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be…
Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions
Riccardo Spezia, Stefan Knecht, Benedetta Mennucci
Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl contai…