Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories

Pressing matter: why are ionic liquids so viscous?

(2022) Frederik Philippi et al.   Chemical Science

Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study

(2022) Ning Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields

(2021) Bridgette J. Befort et al.   Journal of Chemical Information and Modeling

Phase Equilibria, Diffusivities, and Equation of State Modeling of HFC-32 and HFC-125 in Imidazolium-Based Ionic Liquids for the Separation of R-410A

(2020) Ana Rita C. Morais et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Recent advances in the continuous fractional component Monte Carlo methodology

(2020) A. Rahbari et al.   MOLECULAR SIMULATION

High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture

(2018) Gokay Avci et al.   ACS Applied Materials & Interfaces

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(2018)   JOURNAL OF COMPUTATIONAL CHEMISTRY

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(2017)   JOURNAL OF COMPUTATIONAL CHEMISTRY

CO2 absorption properties of imidazolium based ionic liquids using a magnetic suspension balance

(2016) Masaki Watanabe et al.   FLUID PHASE EQUILIBRIA

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations

(2014) Mahinder Ramdin et al.   Journal of Physical Chemistry C

Molecular Simulation Studies on the Vapor–Liquid Phase Equilibria of Binary Mixtures of R-1234yf and R-1234ze(E) with R-32 and CO2

(2013) Gabriele Raabe   JOURNAL OF CHEMICAL AND ENGINEERING DATA

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules

(2011) Jindal K. Shah et al.   JOURNAL OF CHEMICAL PHYSICS

Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials

(2010) Andrew Sirjoosingh et al.   Journal of Physical Chemistry C

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY