Publications by authors named "Benoit Minisini"

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A dual-cutoff machine-learned potential for condensed organic systems obtained uncertainty-guided active learning.
Leonid Kahle, Benoit Minisini, Tai Bui, Jeremy T First, Corneliu Buda

Phys Chem Chem Phys· August 2024

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Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems.
Philippe Ungerer, Benoit Minisini

J Mol Model· July 2023

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Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations.
Aigul Shamsieva, Irina Piyanzina, Benoit Minisini

J Mol Model· July 2023

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Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels.
Pavlo Demianenko, Benoît Minisini, Gabriel Ortelli, Mouad Lamrani, Fabienne Poncin-Epaillard

J Mol Model· July 2016

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Reply to the Comment on "Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds" by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614.
Guillaume Fayet, Benoit Minisini, Patricia Rotureau

Phys Chem Chem Phys· April 2015

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Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.
Irina Piyanzina, Benoit Minisini, Dmitrii Tayurskii, Jean-François Bardeau

J Mol Model· February 2015

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Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds.
Guillaume Fayet, Patricia Rotureau, Benoit Minisini

Phys Chem Chem Phys· April 2014

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A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system.
Benoit Minisini, Emerson Vathonne, Carine Chivas-Joly, José-Marie Lopez-Cuesta

J Mol Model· February 2013

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Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation.
Benoît Minisini, Sylvain Chavand, Rudolph Barthelery, François Tsobnang

J Mol Model· June 2010

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Density functional theory characterisation of 4-hydroxyazobenzene.
Benoit Minisini, Guillaume Fayet, François Tsobnang, Jean François Bardeau

J Mol Model· December 2007

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