Towards bulk thermodynamics via non-equilibrium methods: gaseous methane as a case study.
Zerbetto M, Frezzato D.
Zerbetto M, et al.
Phys Chem Chem Phys. 2015 Jan 21;17(3):1966-79. doi: 10.1039/c4cp03815k. Epub 2014 Dec 5.
Phys Chem Chem Phys. 2015.
PMID: 25475171
The key-step consists of physically framing the computational strategy of "total energy morphing", recently presented by us as an efficient implementation of the JE [M. Zerbetto, A. Piserchia, D. Frezzato, J. Comput. Chem., 2014, 35, 1865-1881], in terms of build-up …
The key-step consists of physically framing the computational strategy of "total energy morphing", recently presented by us as an efficient …