Vlugt, Thijs (2016): Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:14e501bc-2408-41bc-90d5-5f4588604849

Dataset

• Physical Chemistry (incl. Structural)
• Chemical Engineering

Engineering thermodynamics, Free energy, Gibbs ensemble, Molecular simulation, Software

4TU General Terms of Use

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Thijs Vlugt

Software illustrating the algorithms outlined in the following publication: Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble A. Poursaeidesfahani, A. Torres-Knoop, D. Dubbeldam, T.J.H. Vlugt Journal of Chemical Theory and Computation, 2016, 12, 1481-1490. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b01230

• 2016-04-21 first online, published, posted

TU Delft

media types: application/x-bzip2

• https://doi.org/10.1021/acs.jctc.5b01230

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering: Process and Energy