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Computation of partial molar properties using continuous fractional component Monte Carlo
Molecular physics, 2018-11, Vol.116 (21-22), p.3331-3344
2018
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Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites
ACS applied materials & interfaces, 2018-05, Vol.10 (19), p.16911-16917
2018
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Enhancing the Water Capacity in Zr-Based Metal–Organic Framework for Heat Pump and Atmospheric Water Generator Applications
ACS applied nano materials, 2019-05, Vol.2 (5), p.3050-3059
2019
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Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions
Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3326-3339
2017
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Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane
Journal of catalysis, 2017-09, Vol.353, p.54-62
2017
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Computation of the Heat and Entropy of Adsorption in Proximity of Inflection Points
Journal of physical chemistry. C, 2016-01, Vol.120 (3), p.1727-1738
2016
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Influence of Nanoscale Intimacy and Zeolite Micropore Size on the Performance of Bifunctional Catalysts for n‑Heptane Hydroisomerization
ACS catalysis, 2020-12, Vol.10 (23), p.14245-14257
2020
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Prediction of adsorption isotherms from breakthrough curves
Microporous and mesoporous materials, 2019-03, Vol.277, p.237-244
2019
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Design, characterization and model validation of a LED-based photocatalytic reactor for gas phase applications
Chemical engineering journal (Lausanne, Switzerland : 1996), 2018-02, Vol.333, p.456-466
2018
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Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case
Journal of catalysis, 2022-11, Vol.415, p.37-50
2022
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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1481-1490
2016
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Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2678-2682
2020
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Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble
Molecular simulation, 2017-02, Vol.43 (3), p.189-195
2017
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Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble
Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4452-4466
2017
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Hydride Transfer versus Deprotonation Kinetics in the Isobutane–Propene Alkylation Reaction: A Computational Study
ACS catalysis, 2017-12, Vol.7 (12), p.8613-8627
2017
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Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state
AIChE journal, 2019-02, Vol.65 (2), p.792-803
2019
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Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo
Molecular simulation, 2018-03, Vol.44 (5), p.405-414
2018
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Model-Based Optimization of a Photocatalytic Reactor with Light-Emitting Diodes
Chemical engineering & technology, 2016-10, Vol.39 (10), p.1946-1954
2016
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Optimization of Particle Transfers in the Gibbs Ensemble for Systems with Strong and Directional Interactions Using CBMC, CFCMC, and CB/CFCMC
Journal of physical chemistry. C, 2016-05, Vol.120 (17), p.9148-9159
2016
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Effect of Low-Level Laser Therapy on Muscle Strength and Endurance and Post-Exercise Recovery of Young Adult: A Double-Blind, Placebo-Controlled, Randomized Clinical Trial
Annals of applied sport science, 2021-07, Vol.9 (2)
2021
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