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 | 94 | 2012 |
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 | 58 | 2013 |
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 | 57 | 2014 |
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 | 52 | 2013 |
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 | 49 | 2013 |
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 | 47 | 2014 |
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 | 46 | 2014 |
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 | 45 | 2013 |
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 | 42 | 2015 |
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 | 39 | 2014 |
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 | 31 | 2014 |
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 | 30 | 2012 |
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 | 26 | 2013 |
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 | 18 | 2014 |
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 | 16 | 2019 |
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 | 8 | 2016 |
Comment on “Origin of Friction Anisotropy on a Quasicrystal Surface” K McLaughlin, D Rabson, P Thiel Physical Review Letters 107 (20), 209401, 2011 | 7 | 2011 |
Toward understanding low surface friction on quasiperiodic surfaces K McLaughlin | 5 | 2009 |
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, 2007 | 5 | 2007 |
Erratum:“A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions”[J. Chem. Phys. 136, 194302 (2012)] K McLaughlin, CR Cioce, JL Belof, B Space The Journal of Chemical Physics 137 (12), 2012 | 2 | 2012 |