Usage statistics

Totals for datasets (co-)authored by Thijs Vlugt

Datasets

• Data underlying the publication: Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
• Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
• Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
• Kirkwood–Buff integrals of finite systems: geometric functions w(x)
• Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
• Sample files for "Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)"
• Sample simulation files for "Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study"
• Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions"
• Sample simulation files for "Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide"
• Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'
• Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
• Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"
• Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
• Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"
• Sample simulation files for "Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations".
• Sample simulation files for "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study"
• Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function"
• Sample simulation files underlying the publication: "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model"
• Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
• Sample simulation files underlying the publication: "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
• Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities."
• Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".
• Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics

• Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"

Co-authors

Co-authors of Thijs Vlugt's datasets/collections. Bold: authors with a 4TU.ResearchData account.

• Ahmadreza Rahbari
• Carlos Vega
• Celine Houriez
• Christophe Coquelet
• Daniil Zorzos
• Darshan Raju
• Darshan Raju
• David Dubbeldam
• David Dubbeldam
• Dominika O. Wasik
• Erik Zuidema
• Frederick de Meyer
• Hadi Hajibeygi
• Hirad Seyed Salehi
• Jean-Marc Simon
• Jelle Lagerweij
• Johan T. Padding
• Jose Abascal
• Josh J. Sleijfer
• Julien Postma
• L.C. (Li-Chiang) Lin
• M. (Marijn) Van Huis
• Mahinder Ramdin
• Marcello S. Rigutto
• Mert Polat
• N. (Noura) Dawass
• Othonas A. Moultos
• Othonas A Moultos
• Parsa Habibi
• Peter Krüger
• Poulumi Dey
• Remco Hens
• Richard Baur
• Salvador R.G. Balestra
• Samuel Blazquez
• Shrinjay Sharma
• Shrinjay Sharma
• Silvia Lasala
• Sofia Calero
• Sofía Calero
• Stach van der Zeeuw
• Umang Agarwal
• W. A. van Rooijen
• W.J. (Wim) Buijs