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pro vyhledávání: '"Mennucci , Benedetta"'
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as biological sy
Externí odkaz:
http://arxiv.org/abs/2411.12489
Autor:
Kulkarni, Chawntell, Gestsson, Hallmann Óskar, Cupellini, Lorenzo, Mennucci, Benedetta, Olaya-Castro, Alexandra
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction center proteins for charge separation. In photosynthetic purple bacteria, these complex
Externí odkaz:
http://arxiv.org/abs/2407.12591
Autor:
Bondanza, Mattia, Nottoli, Tommaso, Nottoli, Michele, Cupellini, Lorenzo, Lipparini, Filippo, Mennucci, Benedetta
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, herein referred to as OpenMMPol, is free and open-sourced and is eng
Externí odkaz:
http://arxiv.org/abs/2401.14691
Autor:
Cignoni, Edoardo, Suman, Divya, Nigam, Jigyasa, Cupellini, Lorenzo, Mennucci, Benedetta, Ceriotti, Michele
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 applied directly to predict the desired properties or be combined exp
Externí odkaz:
http://arxiv.org/abs/2311.00844
Autor:
Salvadori, Giacomo, Mazzeo, Patrizia, Accomasso, Davide, Cupellini, Lorenzo, Mennucci, Benedetta
Publikováno v:
In Journal of Molecular Biology 1 March 2024 436(5)
Autor:
Persano, Luana, Szukalski, Adam, Gaio, Michele, Moffa, Maria, Salvadori, Giacomo, Sznitko, Lech, Camposeo, Andrea, Mysliwiec, Jaroslaw, Sapienza, Riccardo, Mennucci, Benedetta, Pisignano, Dario
Publikováno v:
Advanced Optical Materials, vol. 8, 2001039 (2020)
Lasers based on biological materials are attracting an increasing interest in view of their use in integrated and transient photonics. DNA as optical biopolymer in combination with highly-emissive dyes has been reported to have excellent potential in
Externí odkaz:
http://arxiv.org/abs/2012.03106
Akademický článek
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Publikováno v:
Chem. Sci. 9, 6219-6227 (2018)
Nanoplasmonics has been used to enhance molecular spectroscopic signals, with exquisite spatial resolution down to the sub-molecular scale. By means of a rigorous, state-of-the-art multiscale model based on a quantum chemical description, here we sho
Externí odkaz:
http://arxiv.org/abs/1809.09618
Autor:
Jang, Seogjoo J., Mennucci, Benedetta
Publikováno v:
Rev. Mod. Phys. 90, 35003 (2018)
Natural organisms such as photosynthetic bacteria, algae, and plants employ complex molecular machinery to convert solar energy into biochemical fuel. An important common feature shared by most of these photosynthetic organisms is that they capture p
Externí odkaz:
http://arxiv.org/abs/1804.09711
Autor:
Doria, Sandra, Taddei, Maria, Cupellini, Lorenzo, Biagiotti, Giacomo, Bartolini, Paolo, Bussotti, Laura, Cicchi, Stefano, Foggi, Paolo, Mennucci, Benedetta, Di Donato, Mariangela
Publikováno v:
In Dyes and Pigments April 2022 200