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    Article

    Mass effects for thermodiffusion in dilute aqueous solutions

    Thermodiffusion is the phenomenon by which molecules in a mixture present concentration gradients in response to an imposed temperature gradient. Despite decades of investigations, this effect remains poorly u...

    Alejandro Diaz-Marquez, Guillaume Stirnemann in The European Physical Journal E (2022)

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    Article

    Distributed Gaussian orbitals for the description of electrons in an external potential

    In this work, we demonstrate the viability of using distributed Gaussian orbitals as a basis set for the calculation of the properties of electrons subjected to an external potential. We validate our method by...

    Léa Brooke, Alejandro Diaz-Marquez, Stefano Evangelisti… in Journal of Molecular Modeling (2018)