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Keith McLaughlin
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Simulation of the mechanism of gas sorption in a metal–organic framework with open metal sites: Molecular hydrogen in PCN-61
KA Forrest, T Pham, K McLaughlin, JL Belof, AC Stern, MJ Zaworotko, ...
The Journal of Physical Chemistry C 116 (29), 15538-15549, 2012
892012
Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations
T Pham, KA Forrest, A Hogan, K McLaughlin, JL Belof, J Eckert, B Space
Journal of Materials Chemistry A 2 (7), 2088-2100, 2014
572014
A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation
AL Mullen, T Pham, KA Forrest, CR Cioce, K McLaughlin, B Space
Journal of chemical theory and computation 9 (12), 5421-5429, 2013
522013
Computational Studies of CO2 Sorption and Separation in an Ultramicroporous Metal–Organic Material
KA Forrest, T Pham, A Hogan, K McLaughlin, B Tudor, P Nugent, SD Burd, ...
The Journal of Physical Chemistry C 117 (34), 17687-17698, 2013
522013
Theoretical Investigations of CO2 and H2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material
T Pham, KA Forrest, K McLaughlin, B Tudor, P Nugent, A Hogan, A Mullen, ...
The Journal of Physical Chemistry C 117 (19), 9970-9982, 2013
482013
Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies
T Pham, KA Forrest, J Eckert, PA Georgiev, A Mullen, R Luebke, ...
The Journal of Physical Chemistry C 118 (1), 439-456, 2014
452014
Capturing the H2–Metal Interaction in Mg-MOF-74 Using Classical Polarization
T Pham, KA Forrest, K McLaughlin, J Eckert, B Space
The Journal of Physical Chemistry C 118 (39), 22683-22690, 2014
432014
Efficient calculation of many-body induced electrostatics in molecular systems
K McLaughlin, CR Cioce, T Pham, JL Belof, B Space
The Journal of chemical physics 139 (18), 2013
422013
Understanding Hydrogen Sorption in In-soc-MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions
T Pham, KA Forrest, A Hogan, B Tudor, K McLaughlin, JL Belof, J Eckert, ...
Crystal Growth & Design 15 (3), 1460-1471, 2015
402015
Theoretical Investigations of CO2 and CH4 Sorption in an Interpenetrated Diamondoid Metal–Organic Material
T Pham, KA Forrest, B Tudor, SK Elsaidi, MH Mohamed, K McLaughlin, ...
Langmuir 30 (22), 6454-6462, 2014
342014
Dramatic effect of pore size reduction on the dynamics of hydrogen adsorbed in metal–organic materials
P Nugent, T Pham, K McLaughlin, PA Georgiev, W Lohstroh, JP Embs, ...
Journal of Materials Chemistry A 2 (34), 13884-13891, 2014
302014
A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions
K McLaughlin, CR Cioce, JL Belof, B Space
The Journal of Chemical Physics 136 (19), 2012
282012
A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation
CR Cioce, K McLaughlin, JL Belof, B Space
Journal of chemical theory and computation 9 (12), 5550-5557, 2013
232013
Insights into an intriguing gas sorption mechanism in a polar metal–organic framework with open-metal sites and narrow channels
KA Forrest, T Pham, K McLaughlin, A Hogan, B Space
Chemical Communications 50 (55), 7283-7286, 2014
172014
MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems
DM Franz, JL Belof, K McLaughlin, CR Cioce, B Tudor, A Hogan, ...
Advanced Theory and Simulations 2 (11), 1900113, 2019
132019
Atomistic simulation of frictional anisotropy on quasicrystal approximant surfaces
Z Ye, A Martini, P Thiel, HH Lovelady, K McLaughlin, DA Rabson
Physical Review B 93 (23), 235438, 2016
82016
Comment on “Origin of Friction Anisotropy on a Quasicrystal Surface”
K McLaughlin, D Rabson, P Thiel
Physical Review Letters 107 (20), 209401, 2011
72011
Toward understanding low surface friction on quasiperiodic surfaces
K McLaughlin
52009
Molecular dynamics simulations of an anomalous response of diamond to shock compression
K McLaughlin, II Oleynik, SV Zybin, ML Elert, CT White
AIP Conference Proceedings 955 (1), 321-324, 2007
52007
Erratum: “A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions” [J. Chem. Phys. 136, 194302 …
K McLaughlin, CR Cioce, JL Belof, B Space
The Journal of Chemical Physics 137 (12), 129901, 2012
12012
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