How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations

por Pietrucci, Fabio, Boero, Mauro, Andreoni, Wanda
Publicado 2021

Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower

por Tuerhong, Rouzhaji, Boero, Mauro, Bucher, Jean-Pierre
Publicado 2019

The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

por Chaker, Ziyad, Ori, Guido, Boero, Mauro, Massobrio, Carlo
Publicado 2017

Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores

por Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Boero, Mauro, Shigeta, Yasuteru
Publicado 2021

Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase

por Shoji, Mitsuo, Murakawa, Takeshi, Boero, Mauro, Shigeta, Yasuteru, Hayashi, Hideyuki, Okajima, Toshihide
Publicado 2020

Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics

por Lawes, Patrick, Boero, Mauro, Barhoumi, Rabei, Klyatskaya, Svetlana, Ruben, Mario, Bucher, Jean-Pierre
Publicado 2023

First-principles thermal transport in amorphous Ge(2)Sb(2)Te(5) at the nanoscale

por Duong, Thuy-Quynh, Bouzid, Assil, Massobrio, Carlo, Ori, Guido, Boero, Mauro, Martin, Evelyne
Publicado 2021

Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

por Shoji, Mitsuo, Kitazawa, Yuya, Sato, Akimasa, Watanabe, Natsuki, Boero, Mauro, Shigeta, Yasuteru, Umemura, Masayuki
Publicado 2023

Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase

por Shoji, Mitsuo, Murakawa, Takeshi, Nakanishi, Shota, Boero, Mauro, Shigeta, Yasuteru, Hayashi, Hideyuki, Okajima, Toshihide
Publicado 2022

Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases

por Martin, Evelyne, Amiehe Essomba, Iréné Bérenger, Ishisone, Kana, Boero, Mauro, Ori, Guido, Massobrio, Carlo
Publicado 2022