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Publications
Proceedings
2009 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
2009 Annual Meeting
Session: Poster Session: Computational Molecular Science and Engineering Forum
Co-Chair
McCabe, C.
, Vanderbilt University
Presentations
06:00 PM
(178h) The Role of Pore Size and Polar Functional Groups in Hydrogen Adsorption in Metal Organic Frameworks
Suraweera, N. S.
,
Xiong, R.
,
Luna, J. P.
,
Keffer, D. J.
,
Nicholson, D. M.
(178g) Structural and Dynamic Properties of Interfacial Water at the Silica Surface
Argyris, D.
,
Ashby, P. D.
,
Striolo, A.
(178k) Mechanism Development for Combustion of Morpholine
Labbe, N.
,
Lucassen, A.
,
Oßwald, P.
,
Struckmeier, U.
,
Kohse-Höinghaus, K.
,
Kasper, T.
,
Hansen, N.
,
Cool, T. A.
(178c) Ion Adsorption and Electrode-Electrolyte Interfacial Structure Effects On Oxygen Adsorption
Yeh, K.
,
Janik, M. J.
(178t) Mechanistic Dynamics of Single Chains in Dense Liquids Under Shear Flow
Kim, J. M.
,
Edwards, B. J.
,
Keffer, D. J.
,
Khomami, B.
(178d) Cluster-Expansion-Based Modeling of the Coverage Dependence of Adsorbate Binding at a Metal Surface
Schmidt, D. J.
,
Chen, W.
(178e) Step Formation On Yttria-Stabilized Zirconia: Combining DFT and Reactive Force Fields to Interpret Surface Characterization
Mayernick, A. D.
,
Janik, M. J.
,
van Duin, A. C. T.
,
Batzill, M.
(178l) Mechanistic Modeling of PLGA Microparticle Drug Delivery Systems
Pack, D. W.
(178r) Anomalous and Single-File Diffusion for Fluids Confined in Microporous Carbons: Activated Carbon, Carbon Replicas, and Carbon Nanotube Systems
Gubbins, K. E.
,
Moore, J. D.
(178p) Virtual Screening of Quenchers for the Signal 3-Hydroxypalmitic Acid Methyl Ester in Ralstonia Solanacearum
Alvarez, A.
,
Bernal, A.
,
González, A. F.
(178q) Estimation of Enthalpies of Formation of Biomolecules as Potential Biofuel Components: Comparison of Group Contribution and G3(MP2) Methods
Chai, W.
,
West, K. N.
,
Davis, J. H.
(178i) A Computational Study of the Behavior of Ionic Liquids Confined Inside Nanoporous Carbons
Monk, J. D.
,
Singh, R.
(178s) Molecular Dynamics Studies On the Rheological Properties of Silica Nanoparticles Embedded Polyethylene Melt Using a Coarse-Grained Model
Shen, Y.
,
Tomassone, M. S.
,
Vishnyakov, A.
(178n) Development of the TraPPE Force Field for Phospholipids
Bhatnagar, N.
(178u) First Principles Theoretical Analysis of Doping in II-VI Compound Semiconductor Nanocrystals
Singh, T.
,
Mountziaris, T. J.
,
Maroudas, D.
(178j) Theoretical Study On the Kinetics and Mechanisms of the Oxidation of Phenol by Advanced Oxidation Processes: Some Insights On QM Calculations as Applied to Chemical Engineering Studies
Ramos, B.
,
Teixeira, A. C. S. C.
,
Oropeza, M. V. C.
(178o) Thermodynamics of Protein-Mediated Membrane Deformation – Application to Clathrin Dependent and Clathrin Independent Endocytosis
Agrawal, N. J.
,
Radhakrishnan, R.
(178a) Modeling Electronic and Steric Effects On An Immobilized (salen)Mn Catalyst
Oxford, G. A. E.
,
Snurr, R. Q.
(178b) Environmental Effects On Catalytic Activity at the RuO2(110) Surface
Wang, H.
(178f) Water Adsorption Behavior On Unique Titanium Dioxide Polymorph (TiO2-B) Facets
Lu, X.
,
Lu, L.
,
Lew, V.
,
Guo, X.
(178m) Ca2+- Phospholipids Interactions: Insights Into Membrane Fusion Mechanisms
Issa, Z. K.
,
Manke, C. W.
,
Jena, B. P.
,
Potoff, J. J.