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The Journal of Chemical Physics|June 15, 2020
Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworksAndrew S Rosen, Justin M Notestein, Randall Q SnurrPhysical Chemistry Chemical Physics : PCCP|March 25, 2022
Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic frameworkAndrew S Rosen, Justin M Notestein, Randall Q SnurrThe Journal of Chemical Physics|July 23, 2004
Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance studyOliver Geier, Randall Q Snurr, Frank Stallmach, et al.Angewandte Chemie (International Ed. in English)|April 1, 2020
High-Valent Metal-Oxo Species at the Nodes of Metal-Triazolate Frameworks: The Effects of Ligand Exchange and Two-State Reactivity for C-H Bond ActivationAndrew S Rosen, Justin M Notestein, Randall Q SnurrPhysical Chemistry Chemical Physics : PCCP|November 24, 2017
Computational screening of functional groups for capture of toxic industrial chemicals in porous materialsKi Chul Kim, David Fairen-Jimenez, Randall Q SnurrThe Journal of Chemical Physics|October 12, 2004
Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methodsLjubomir Miljacic, Lev Sarkisov, Donald E Ellis, et al.Langmuir : the ACS Journal of Surfaces and Colloids|June 16, 2025
Understanding Pore Filling Processes and Adsorption/Desorption Hysteresis in Nanoporous Metal-Organic Frameworks: Insights from Grand Canonical Monte Carlo Simulations and Free Energy CalculationsZhao Li, Jake Turner, J Ilja Siepmann, et al.Langmuir : the ACS Journal of Surfaces and Colloids|October 22, 2020
Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular SimulationsAlexander von Wedelstedt, Haoyuan Chen, Grit Kalies, et al.The Journal of Physical Chemistry. B|February 14, 2006
Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquidsCesar Cadena, Qi Zhao, Randall Q Snurr, et al.Langmuir : the ACS Journal of Surfaces and Colloids|April 20, 2005
Design of new materials for methane storageTina Düren, Lev Sarkisov, Omar M Yaghi, et al.Pageof 17