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. Papers that cite but do not use DoSPT are not listed here.

2021

H. Muhli, X. Chen, A.P. Bartók, P. Hernández-León, G. Csányi, T. Ala-Nissila, M.A. Caro;
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60;
arXiv preprint arXiv:2105.02525.

A. Henao, J.M. Salazar-Rios, E. Guardia, L.C. Pardo;
Structure and dynamics of water plastic crystals from computer simulations;
J. Chem. Phys. 154, 104501 (2021).

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).