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Chemical Science|June 5, 2025
Thermodynamic insights into the self-assembly of zeolitic imidazolate frameworks from computer simulationsEmilio Méndez, Rocio SeminoJournal of Chemical Theory and Computation|March 17, 2025
Coarse-Grained Modeling of a Metal-Organic Framework/Polymer Composite and Its Gas Adsorption at the Nanoparticle LevelCecilia M S Alvares, Rocio SeminoThe Journal of Chemical Physics|March 6, 2024
Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8Cecilia M S Alvares, Rocio SeminoJournal of Chemical Theory and Computation|June 8, 2026
Reactive Coarse Grained Force Field for Metal-Organic Frameworks Applied to Modeling ZIF-8 Self-AssemblySangita Mondal, Cecilia M S Alvares, Rocio SeminoThe Journal of Chemical Physics|May 17, 2023
Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fieldsCecilia M S Alvares, Guillaume Maurin, Rocio SeminoChemistry of Materials : a Publication of the American Chemical Society|April 17, 2020
Modeling of Gas Transport through Polymer/MOF Interfaces: A Microsecond-Scale Concentration Gradient-Driven Molecular Dynamics StudyAydin Ozcan, Rocio Semino, Guillaume Maurin, et al.ACS Applied Materials & Interfaces|December 15, 2015
Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix MembranesRocio Semino, Naseem A Ramsahye, Aziz Ghoufi, et al.The Journal of Chemical Physics|December 18, 2024
Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulationsSeungbo Hong, Giovanni Pireddu, Wei Fan, et al.ACS Applied Materials & Interfaces|March 29, 2022
Putting Forward NUS-8-CO<sub>2</sub>H/PIM-1 as a Mixed Matrix Membrane for CO<sub>2</sub> CaptureDong Fan, Aydin Ozcan, Naseem A Ramsahye, et al.Digital Discovery|December 23, 2022
Ranking the synthesizability of hypothetical zeolites with the sorting hatBenjamin A Helfrecht, Giovanni Pireddu, Rocio Semino, et al.Pageof 3