Applications > rungms

Publications

Users of this package associated the following 9 publications with the XSEDE allocation/account under which they were running this software. Thus the publications may have come before or after the runs of this software, but the authors considered them to be related to the same line of research.

  • Keith McLaughlin (University of South Florida), Christian Cioce (University of South Florida), Tony Pham (University of South Florida), Jonathan Belof (University of South Florida), Brian Space (University of South Florida), (2013) "Efficient calculation of many-body induced electrostatics in molecular systems", The Journal of Chemical Physics 139 / 18, 184112. http://dx.doi.org/10.1063/1.4829144
  • Ashley Mullen (University of South Florida), Tony Pham (University of South Florida), Katherine Forrest (University of South Florida), Christian Cioce (University of South Florida), Keith McLaughlin (University of South Florida), Brian Space (University of South Florida), (November2013) "A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation", Journal of Chemical Theory and Computation 9 / 12, 5421-5429. http://dx.doi.org/10.1021/ct400549q
  • Christian Cioce (University of South Florida), Keith McLaughlin (University of South Florida), Jonathan Belof (University of South Florida), Brian Space (University of South Florida), (November2013) "A Polarizable and Transferable PHAST N2Potential for Use in Materials Simulation", Journal of Chemical Theory and Computation 9 / 12, 5550-5557. http://dx.doi.org/10.1021/ct400526a
  • Tony Pham (University of South Florida), Katherine Forrest (University of South Florida), Brant Tudor (University of South Florida), Sameh K. Elsaidi (University of South Florida), Mona H. Mohamed (University of South Florida), Keith McLaughlin (University of South Florida), Christian Cioce (University of South Florida), Michael J. Zaworotko (University of Limerick), Brian Space (University of South Florida), (May2014) "Theoretical Investigations of CO2and CH4Sorption in an Interpenetrated Diamondoid Metal–Organic Material", Langmuir 30 / 22, 6454-6462. http://dx.doi.org/10.1021/la500967w
  • Katherine Forrest (University of South Florida), Tony Pham (University of South Florida), Keith McLaughlin (University of South Florida), Jonathan Belof (University of South Florida), Abraham Stern (University of California-Irvine), Michael J. Zaworotko, Brian Space (University of South Florida), (June2012) "Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61", The Journal of Physical Chemistry C 116 / 29, 15538-15549. http://dx.doi.org/10.1021/jp306084t
  • Mona H. Mohamed, Sameh K. Elsaidi, Lukasz Wojtas, Tony Pham (University of South Florida), Katherine A. Forrest, Brant Tudor, Brian Space, Michael J. Zaworotko, (November2012) "Highly Selective CO2Uptake in Uninodal 6-Connected “mmo” Nets Based upon MO42–(M = Cr, Mo) Pillars", Journal of the American Chemical Society 134 / 48, 19556-19559. http://dx.doi.org/10.1021/ja309452y
  • Keith McLaughlin (University of South Florida), Christian Cioce (University of South Florida), Jonathan L. Belof (Lawrence Livermore National Laboratory), Brian Space (University of South Florida), (May2012) "A molecular H2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions", The Journal of Chemical Physics 136 / 19, 194302. http://dx.doi.org/10.1063/1.4717705
  • Tony Pham (University of South Florida), Katherine Forrest (University of South Florida), Keith McLaughlin (University of South Florida), Brant Tudor (University of South Florida), Patrick Nugent, Adam Hogan (University of South Florida), Ashley Mullen (University of South Florida), Christian Cioce (University of South Florida), Michael J. Zaworotko (University of Limerick), Brian Space (University of South Florida), (April2013) "Theoretical Investigations of CO2 and H2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material", The Journal of Physical Chemistry C 117 / 19, 9970-9982. http://dx.doi.org/10.1021/jp402764s
  • Katherine Forrest (University of South Florida), Tony Pham (University of South Florida), Adam Hogan (University of South Florida), Keith McLaughlin (University of South Florida), Brant Tudor (University of South Florida), Patrick Nugent, Stephen Burd, Ashley Mullen (University of South Florida), Christian Cioce (University of South Florida), Lukasz Wojtas, Michael J. Zaworotko (University of Limerick), Brian Space (University of South Florida), (July2013) "Computational Studies of CO2Sorption and Separation in an Ultramicroporous Metal–Organic Material", The Journal of Physical Chemistry C 117 / 34, 17687-17698. http://dx.doi.org/10.1021/jp405781c