Poster Session: Computational Molecular Science and Engineering Forum

Monday, November 8, 2010: 6:00 PM
Hall 1 (Salt Palace Convention Center)

Description:
Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.


Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Kristen A. Fichthorn
Email: fichthorn@psu.edu

Co-Chair:
Clare McCabe
Email: c.mccabe@vanderbilt.edu

- indicates paper has an Extended Abstract file available on CD.






(184d) Relationship Between Metal Organic Frameworks Structure and Hydrogen Adsorption and Diffusion
Nethika S. Suraweera, Ruichang Xiong, Johnathan P. Luna, Donald M. Nicholson, Parag Adhangale and David J. Keffer


(184e) Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)
Ruichang Xiong, David J. Keffer, Parag Adhangale, Bryant L. Doss, James P. Lewis, Andrea Michalkova and Jerzy Leszczynski



(184g) Adsorption and Structure of Platinum Nanoparticles On Boron-Doped Carbon Supports
Zhongtao Zhang, C. Heath Turner, Katherine Phillips, Ashley Rice, Wei An, Chethan Acharya, Chandan Srivastava, GiHan Kwon, Tonya Klein and Gregory Thompson



(184i) Interfacial Water Structure On Silica Surface: Force Field Effects
Tuan A. Ho, Dimitrios Argyris, Dimitrios V. Papavassiliou, Alberto Striolo, Lloyd L. Lee and David R. Cole



(184k) Thermodynamic and Electronic Properties of Ternary Compound Semiconductor Quantum Dots
Sumeet C. Pandey, Jun Wang, T. J. Mountziaris and Dimitrios Maroudas




(184n) Creating Flexible Order Parameters Using Shape Matching II: Harmonic Descriptors
Aaron S. Keys, Christopher R. Iacovella and Sharon C. Glotzer



(184p) Energetics of SNARE Dissociation
Navendu Bhatnagar, Jeffrey J. Potoff and Charles W. Manke



(184r) Theoretical Study of Formic Acid Oxidation within a UV/H2O2 Advanced Oxidation Process
Bruno Ramos, Guilherme A. Rampim and Antonio Carlos S. C. Teixeira