DoSPT publications

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This is a list of publications that highlight the capabilities and/or make use of the DoSPT code.

2017

Miguel A. Caro, Olga Lopez-Acevedo, and Tomi Laurila;
Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution;
J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.7b00314.

2016

Miguel A. Caro, Tomi Laurila, and Olga Lopez-Acevedo;
Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations;
J. Chem. Phys. 145, 244504 (2016).