Participants to date:

Time Monday Tuesday Wednesday Thursday
08:15 OPENING/LOGISTICS Talk 12 Talk 26 Talk 42
08:40 Special Session Talk 13 Talk 27 Talk 43
09:05   Talk 14 Talk 28 Talk 44
09:30   Talk 15 Talk 29 Talk 45
10:20 BREAK Talk 16 Talk 30 Talk 46
10:45 Talk 1 Talk 17 Talk 31 Talk 47
11:10 Talk 2 Talk 18 Talk 32 Talk 48
11:35 Talk 3 Talk 19 Talk 33 Talk 49
01:35 mini-talk 1 mini-talk 2 mini-talk 3  
01:45 Talk 4 Talk 20 Talk 34  
02:10 Talk 5 Talk 21 Talk 35  
02:35 Talk 6 Talk 22 Talk 36  
03:00 Talk 7 BREAK Talk 37  
03:25 BREAK Talk 23 BREAK  
03:50 Talk 8 Talk 24 Talk 38  
04:15 Talk 9 Talk 25 Talk 39  
04:40 Talk 10   Talk 40  
05:05 Talk 11 Poster Session Reception/Optional Luau Talk 41  
07:00     BANQUET  


Talk 1: Tom Holme .:. University of Wisconsin-Milwaukee
"Computational Studies of Boron Containing Molecules with Physiological Activities"
Talk 2: Theresa Windus .:. Iowa State University, Ames
"Molecular Scale Cell Signaling"
Talk 3: Dmitri Fedorov .:. AIST (National Institute of Advanced Industrial Science and Technology), Tsukuba
"Playing GAMESS with proteins"
Talk 4: Ivana Adamovic .:. Harvard University, Cambridge
"Elastic Properties of alpha-helices and coiled-coils"
Talk 5: Jan Jensen .:. University of Copenhagen, Copenhagen
"Quantum Biochemistry"
Talk 6: Leo Radom .:. Sydney University
"Adventures in Peptide Radical Chemistry"
Talk 7: Tom Cundari .:. University of North Texas, Denton
"Modeling of Metals in Biology. The Role of Spin in Metal Chemistry"
Talk 8: Jim Newhouse .:. Maui High Performance Computing Center
"Tryptophan-59 Influences the access of CO, NO, and O2 to the Heme Pocket of Ancestral
Hemoglobin Identified by Ab Initio Molecular Dynamics
Talk 9: Paul Day .:. Wright-Patterson AFB, Dayton
"Computation of Nonlinear Optical Properties of Porphyrins in the Condensed Phase"
Talk 10: Donald Truhlar .:. University of Minnesota, Minneapolis
"Density functionals for thermochemistry, thermochemical kinetics, noncovalent
interactions, and spectroscopy
Talk 11: Kurt Glaesemann .:. LLNL (Lawrence Livermore National Laboratory)
"Improved Wood-Kirwood Detonation Chemical Kinetics"
Talk 12: Shogo Sakai .:. Gifu University, Gifu
"Pericyclic reaction mechanisms and aromaticity"
Talk 13: Tetsuya Taketsugu .:. Hokkaido University, Sapporo
"Ab initio molecular dynamics study on the cis-trans photoisomerization in stilbene"
Talk 14: Robert Damrauer .:. University of Colorado-Denver
"Computational Studies of Boron-Containing Radicals: Structures and More"
Talk 15: William Jenks .:. Iowa State University, Ames
"Dissociation Reactions of Sulfur Ylides"
Talk 16: Galina Chaban .:. NASA, Moffett Field
"Carbon dioxide on planetary bodies: a theoretical study of molecular complexes"
Talk 17 : Jerry Boatz .:. Edwards AFB
"Computational Studies of Energetic Materials"
Talk 18: Pradipta Bandyopadhyay .:. IITG (Indian Institute of Technology), Guwahati
"Enhanced conformational sampling of water clusters using 2-surface Monte Carlo method"
Talk 19: Yousung Jung .:. CalTech, Pasadena
"Water catalysis at the hydrophobic interface"
Talk 20: Hui Li .:. University of Nebraska-Lincoln
"Reaction Fields:  Combining induced dipoles and induced charges"
Talk 21: Grant Merrill .:. University of Texas-San Antonio
"Towards a Microsolvation Understanding of pKas"
Talk 22: Lyudmila Slipchenko .:. Iowa State University, Ames
"Hydrogen bonding - nothing special "
Talk 23: Mark Freitag .:. Creighton, Omaha
"On the keto-enol tautomerization of malonaldehyde: An effective fragment potential study"
Talk 24: Shigeru Nagase .:. Institute for Molecular Science, Okazaki
"Heavier group 14 element analogues of alkynes"
Talk 25: Baudillo Tejerina .:. Northwestern University, Chicago
"Electronic Structure of Zr(Cp)2: A MCSCF analysis."
Talk 26: Satoshi Yabushita .:. Keio University, Yokohama
"Electronic and geometric structures of multiple-decker sandwich clusters of Vn(C6H6)n+1 and Lnn(C8H8)m"
Talk 27: Jerzy Moc .:. Wroclaw University, Wroclaw
"A theoretical study of the reaction of Ti+ with propane"
Talk 28: Thanh Truong .:.University of Utah, Salt Lake City
"Mechanisms of nano-metal cluster formation on metal oxide and zeolite surfaces"
Talk 29: Christine Aikens .:. Northwestern University, Chicago
"Optical Properties of Gold Clusters"
Talk 30: Shiro Koseki .:. Osaka Prefecture University, Osaka
"Spin-Orbit Coupling in Simple Transition Metal Hydrides and Application to Organic EL Molecules."
Talk 31: Hiroyuki Tamura .:. Ecole Normale Superieure, Paris
"Vibronic coupling, conical intersection and radiationless transitions in photo-functional molecular systems"
Talk 32: Peter Langhoff .:. UCSD, San Diego
"Atomic Spectral Methods for Electronic Structure Calculations"
Talk 33: Vassiliki-Alexandra Glezakou .:. PNNL (Pacific Northwest National Laboratory)
"Modeling and X-ray spectroscopy of solvated ions"
Talk 34: Kiet Nguyen .:. Wright-Patterson AFB, Dayton
"Nonlinear absorption of AF chromophores and related systems"
Talk 35: Shigeyoshi Sakaki .:. University of Kyoto
"Theoretical Study of transition metal complexes: DFT vs. Post Hartree-Fock Methods"
Talk 36: Kazuya Ishimura .:. Institute for Molecular Science, Okazaki
"A New Parallel Algorithm for MP2 calculations"
Talk 37: Alistair Rendell .:. ANU (Australian National University), Canberra
"How accurate are your integrals?  Using Interval Arithmetic to track rounding and truncation errors"
Talk 38: Neil Ostlund .:. Hybercube
"HyperGene - a quantum chemist's look at evolution"
Talk 39: Brett Bode .:. Iowa State University, Ames
"GAMESS in BlueGenes"
Talk 40: Klaus Ruedenberg .:. Iowa State University, Ames
"Why does electron sharing lead to covalent bonding?"
Talk 41: Cheol Ho Choi .:. Kyungpook National University, Daegu
"Developments and Applications of QM/MM and Linear Scaling Theories"
Talk 42: Joe Ivanic .:. BHSAI (Biotechnology HPC Software Applications Institute), Frederick
"Parallel Direct MCSCF/MRPT2 and Application to (Mark's Miata's License Plate)C3"
Talk 43: Haruyuki Nakano .:. Kyushu University, Fukuoka
"New implementation of quasidegenerate perturbation theory with general multiconfiguration
reference functions (GMC-QDPT)
Talk 44: Anna Krylov .:. USC (University of Southern California), Los Angeles
"How Well Do EOM-CC and DFT Methods Describe Vibronic Interactions? Lessons from
Computational Studies of DMX- and C6H4
Talk 45: Piotr Piecuch .:. Michigan State University, East Lansing
"Active-space coupled-cluster methods for bond breaking, excited electronic states, and open-shell systems"
Talk 46: Sergey Varganov .:. Australian National University, Canberra
"Is it necessary to do FCI to get the FCI energy?"
Talk 47: Simon Webb .:. Iowa State University, Ames
"Quantum Chemistry with GAMESS"


Kim Baldridge .:. University of Zurich
'special talk'
Mike Schmidt .:. Iowa State University, Ames
'special talk'
Neil Ostlund
'special talk'
Mike Berman .:. Air Force Office of Scientific Research
'special talk'
Tom Barton .:. Iowa State University, Ames
'special talk'
Larry Davis .:. HPCMO (High Performance Computing Modernization Office)
'special talk'


Angela Wilson .:. UNT (University of North Texas), Denton
"The correlation consistent Composite Approach: Towards Chemical Accuracy" (poster)
Li-Jiao Zhao .:. Beijing University of Technology
"Ab initio Researches on the Mechanism of DNA Alkylation and Related QSAR of Nitrosoureas as Anticancer Agents" (poster)
Yi-Lei Zhao .:. National Institute for Standards and Technology
"Computing Reaction Barriers with Density Functional Theory:
Do we get the right balance between exchange and correlation?
" (poster)
Deborah Zorn .:. Iowa State University, Ames
"Comparison of Uncatalyzed and Catalyzed Nitroaldol Condensation" (poster)
Yuriko Taketsugu .:. Hokkaido University, Sapporo
"Theoretical prediction of noble-gas compounds, Ng-Pd-Ng and Ng-Pt-Ng" (poster)
Bosiljka Njegic .:. Iowa State University, Ames
"Exploring the Effect of Anharmonicity of Molecular Vibrations on Thermodynamic Properties" (poster)
Jonathan Mullin .:. Iowa State University, Ames
"Alanine: then there was Water" (poster)
Sarom Sok .:. Iowa State University, Ames
"The Hydrolysis of Silicon Atranes" (poster)
Shujun Su .:. Southwest Missouri State University, Springfield
"Reaction Pathways of Dihydrogen Elimination From Silylsilene Si2H5" (poster)
Takako Kudo .:. Gunma University, Kiryu
"A Theoretical Study of Silsesquioxanes" (poster)
Yingbin Ge .:. Iowa State University
"Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase: Rate Constant Calculation". (poster)
Kim Baldridge .:. University of Zurich, Zurich
"Environmental effects and weak interactions in biochemical processes" (poster)
Pooja Arora .:. Iowa State University
"Hydration of OH/OH- and Na/Na+ by ab initio studies" (poster)
Hirotoshi Mori .:. Iowa State University
"Development of analytic derivatives of relativistic Model Core Potential (MCP) for heavy elements' quantum chemical calculation."(poster)
Ian Pimienta .:. Iowa State University
"Pentazole-Based Energetic Ionic Liquids: A Computational Study" (poster)
Luke Roskop .:. Iowa State University
"Systematic Study of ORMAS applied to the Si (1,0,0) Surface" (poster)
Toni Smith .:. Iowa State University
"EFP Modeling of pi-pi Interactions: The Substituted Benzeene Dimer" (poster)
Keiko Takano .:. Ochanomizu University, Tokyo
"A Theoretical Study of Phosphenium Complexes of Molybdenum" (poster)
Celine Amoreira .:. University of Zurich
"Investigation on Protein-Ligand Interactions Using Combined Quantum mechanical/Molecular Mechanics and Electrostatics properties aided by the integrated framework GEMSTONE" (poster)
Heidi Weber .:. University of Zurich
"Classification of Contaminated Data from Wind Profiler Measurements by Neural Networks" (poster)
Yoshinobu Akinaga .:. Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, Ibaraki
"Mesoscopic simulation of proton transfer in fuel cell systems" (poster)


Yoshinobu Akinaga .:. AIST (National Institute of Advanced Industrial Science and Technology), Tsukuba
Lennie Dambrauer .:. University of Colorado-Denver
Robert Eades .:. IBM Life Sciences
Michael Gordon
Joan Gordon .:. Iowa State University
Heidi Weber .:. University of Zurich
Akihiko Yoshikawa .:. University of Texas-San Antonio
Li-Jiao Zhao .:. Beijing University of Technology
University of Zurich Institute of Organic Chemistry
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