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 | |
| 09:55 | BREAK | BREAK | BREAK | |
| 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 |
| 12:05 | LUNCH | LUNCH | LUNCH | mini-talk 4/CLOSING |
| 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 | |
| 05:30 | ||||
| 07:00 | BANQUET |
TALKS:
| 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" |
SPECIAL TALKS: |
| 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' |
POSTERS: |
| 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) |
ATTENDING: |
| 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 |
