Improving Simulations of Aqueous Systems through Experimental Bias

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Improving Simulations of Aqueous Systems through Experimental Bias

In order to enhance the ab initio molecular dynamics treatment of aqueous systems, the Boltzmann inversion directed simulation method was developed that derives a corrective bias to the system pairwise potential using experimental data. The bias acts as an empirical correction that enables routine-l...

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Bibliographic Details
Main Author:	Ling, Tiong Tze
Format:	Thesis
Published:	Curtin University 2020
Online Access:	http://hdl.handle.net/20.500.11937/81286

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