Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

por Rahbari, Ahmadreza, Hens, Remco, Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2020

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

por Poursaeidesfahani, Ali, Hens, Remco, Rahbari, Ahmadreza, Ramdin, Mahinder, Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2017

Combined Steam Reforming of Methane and Formic Acid To Produce Syngas with an Adjustable H(2):CO Ratio

por Rahbari, Ahmadreza, Ramdin, Mahinder, van den Broeke, Leo J. P., Vlugt, Thijs J. H.
Publicado 2018

A New Force Field for OH(–) for Computing Thermodynamic and Transport Properties of H(2) and O(2) in Aqueous NaOH and KOH Solutions

por Habibi, Parsa, Rahbari, Ahmadreza, Blazquez, Samuel, Vega, Carlos, Dey, Poulumi, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado 2022

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

por Rahbari, Ahmadreza, Garcia-Navarro, Julio C., Ramdin, Mahinder, van den Broeke, Leo J. P., Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2021

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

por Rahbari, Ahmadreza, Hartkamp, Remco, Moultos, Othonas A., Bos, Albert, van den Broeke, Leo J. P., Ramdin, Mahinder, Dubbeldam, David, Lyulin, Alexey V., Vlugt, Thijs J. H.
Publicado 2022

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

por Hens, Remco, Rahbari, Ahmadreza, Caro-Ortiz, Sebastián, Dawass, Noura, Erdős, Máté, Poursaeidesfahani, Ali, Salehi, Hirad S., Celebi, Alper T., Ramdin, Mahinder, Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Publicado 2020

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

por Polat, H. Mert, Salehi, Hirad S., Hens, Remco, Wasik, Dominika O., Rahbari, Ahmadreza, de Meyer, Frédérick, Houriez, Céline, Coquelet, Christophe, Calero, Sofia, Dubbeldam, David, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2021