Publications

• 2024

  Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

  P. Habibi / H.M. Polat / Samuel Blazquez / Carlos Vega / P. Dey / T.J.H. Vlugt / O. Moultos

• 2024

  Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium

  Silvia Lasala / Konstantin Samukov / H.M. Polat / Véronique Lachet / Olivier Herbinet / Romain Privat / Jean Noël Jaubert / Othonas A. Moultos / Kevin De Ras / Thijs J. H. Vlugt

• 2024

  Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method

  Thejas Hulikal Chakrapani / Hadi Hajibeygi / Othonas A. Moultos / Thijs J.H. Vlugt

• 2024

  Computational Exploration of Adsorption-Based Hydrogen Storage in Mg-Alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-Field and Machine Learning Models

  Yu Chen / Guobin Zhao / Sunghyun Yoon / P. Habibi / Chang Seop Hong / Song Li / O. Moultos / P. Dey / T.J.H. Vlugt / Yongchul G. Chung

• 2024

  Diffusivity of CO₂ in H₂O

  A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
  H. Mert Polat / Felipe M. Coelho / Thijs J.H. Vlugt / Luís Fernando Mercier Franco / Ioannis N. Tsimpanogiannis / Othonas A. Moultos

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