Session Index

Session K10: Focus Session: Frontiers in Computational Chemical Physics II

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Abstracts
Sponsoring Units: DCP
Chair: Rigoberto Hernandez, Georgia Tech
Room: Baltimore Convention Center 302


Tuesday, March 14, 2006
2:30PM - 3:06PM

 K10.00001: First-principles statistical mechanics for heterogeneous catalysis
Invited Speaker: Karsten Reuter

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Tuesday, March 14, 2006
3:06PM - 3:18PM

 K10.00002: Kinetics and equilibrium properties of supercooled salt solutions in contact with ice and water vapor
Marcelo Carignano , Paul Shepson , Igal Szleifer

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Tuesday, March 14, 2006
3:18PM - 3:30PM

 K10.00003: Thermodynamic and Kinetic differences between solid superheating and liquid supercooling
Xian-Ming Bai , Mo Li

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Tuesday, March 14, 2006
3:30PM - 3:42PM

 K10.00004: Why does 5-mthyl-2-pyrimidinone fluoresce? An ab initio study of the photophysics of a fluorescent DNA pyrimidine analog.
Kurt Kistler , Spiridoula Matsika

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Tuesday, March 14, 2006
3:42PM - 3:54PM

 K10.00005: Interactions between nanoparticles in supercritical fluids
Sergei Egorov

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Tuesday, March 14, 2006
3:54PM - 4:06PM

 K10.00006: Effects of co-adsorbed C and K on energetics of CO oxidation on Pd(111)
Faisal Mehmood , Sergey Stolbov , Talat S. Rahman

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Tuesday, March 14, 2006
4:06PM - 4:18PM

 K10.00007: Parallel Temperature-Accelerated Dynamics Simulations of Epitaxial Growth
Y. Shim , J. G. Amar , B. P. Uberuaga , A. F. Voter

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Tuesday, March 14, 2006
4:18PM - 4:30PM

 K10.00008: Hydration and Dewetting near Fluorinated Superhydrophobic Plates
Ruhong Zhou , Xin Li , Jingyuan Li , Maria Eleftheriou

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Tuesday, March 14, 2006
4:30PM - 4:42PM

 K10.00009: Metastable States and Population Dynamics in the Linkage Isomer Compound Sodium-nitro-prusside
Bernard Delley , J\"urg Schefer , Dominik Schaniel , Theo Woike

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Tuesday, March 14, 2006
4:42PM - 4:54PM

 K10.00010: Effect of the substrate-adsorbate coupling on the dispersion of phonons of CO on Cu(001).
Talat S. Rahman , Klaus Peter Bohnen , Marisol Alcantara Ortigoza

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Tuesday, March 14, 2006
4:54PM - 5:06PM

 K10.00011: Theory of Electronic Structure and Nuclear Quadrupole Interactions in the BF3-NH3 Complex
R.H. Pink , Dip N. Mahato , M.B. Huang , T.P. Das , Archana Dubey , Lee Chow , Mahendra K. Mahanti , R.H. Scheicher

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Tuesday, March 14, 2006
5:06PM - 5:18PM

 K10.00012: Theory of Nuclear Quadrupole Interaction in Trifluoro-Aminoboranes [BF$_{3}$-NH$_{3-X}$(CH$_{3})_{X}$]
Mahendra K. Mahanti , Archana Dubey , H.P. Saha , Lee Chow , R.H. Scheicher , R.H. Pink , Dip N. Mahato , M.B. Huang , T.P. Das

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Tuesday, March 14, 2006
5:18PM - 5:30PM

 K10.00013: Electron Distribution in Solid BF$_{3}$ and BF$_{3}$ -- NH$_{3}$ -- Associated Nuclear Quadrupole Interactions
Dip N. Mahato , R.H. Pink , M.B. Huang , T.P. Das , Archana Dubey , Lee Chow , Mahendra K. Mahanti , R.H. Scheicher

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