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The Journal of chemical physics, ISSN 1089-7690, 2012, Volume 137, Issue 23, p. 230901
Journal Article
ACS Nano, ISSN 1936-0851, 08/2016, Volume 10, Issue 8, pp. 7646 - 7656
We computed the transport of methane through 1 nm wide slit-shaped pores carved out of solid substrates. Models for silica, magnesium oxide, and alumina were... 
aqueous systems | solvation free energy | confined fluids | molecular simulation | permeability | GAS SOLUBILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | MEMBRANES | CHEMISTRY, PHYSICAL | salvation free energy | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | MIXTURES | METHANE | DYNAMICS | DIFFUSION | SILICA | SIMULATIONS | FREE-ENERGY
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Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2018, Volume 20, Issue 3, pp. 2009 - 2021
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Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2733 - 2748
Metal ions play significant roles in biological systems. Accurate molecular dynamics (MD) simulations on these systems require a validated set of parameters.... 
FREE-ENERGY CALCULATIONS | THERMODYNAMIC INTEGRATION | GIBBS FREE-ENERGY | AQUEOUS-SOLUTIONS | HYDRATION FREE-ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPUTER-SIMULATIONS | MOLECULAR-DYNAMICS SIMULATIONS | PROTEINS | SOLVATION | IONIC HYDRATION | Ewald summation | M(II) metal ion | Lennard-Jones parameters
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Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 3136 - 3150
Journal Article