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Physical Review Letters|August 7, 2007
Liquid slip in nanoscale channels as a rate processSeth Lichter, Ashlie Martini, Randall Q Snurr, et al.
The Journal of Physical Chemistry Letters|August 21, 2015
An Extended Charge Equilibration MethodChristopher E Wilmer, Ki Chul Kim, Randall Q Snurr
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 Snurr
Physical 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 Snurr
The 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 Snurr
Physical 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 Snurr
The 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.
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