DoSPT publications

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This is a list of publications that highlight the capabilities and/or make use of the DoSPT code. Papers by DoSPT authors are in bold.

2020

S. Mukherjee, B. Bagchi;
Entropic Origin of the Attenuated Width of the Ice–Water Interface;
J. Phys. Chem. C 124, 7334 (2020).

2018

S.R. Varanasi, Y. Subramanian, S.K. Bhatia;
High Interfacial Barriers at Narrow Carbon Nanotube--Water Interfaces;
Langmuir 34, 8099 (2018).

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. 13, 3432 (2017).

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).