Atlantic Theoretical Chemistry Symposium 2008
Schedule of Events

 All talks take place in the RBC Lecture Theatre (CE258)
Coffee and lunch breaks held in the Multi-Purpose Room (CE241)

 Day 1 - Wednesday, August 13

 5:30pm             Registration in Great Hall

 7:15pm             Welcome and Introduction

 7:30pm             Plenary Lecture
Dr. Stacey Wetmore
, University of Lethbridge, “Computer Modeling of Modified DNA”

 8:30pm                         Opening Mixer at The Pit

 Day 2 - Thursday, August 14

 Session # 1 Chair: C. Dale Keefe

 9:00am             Alexis Taylor, Dalhousie University, “Computational Investigation of Synthetic Cytosine Analogues and their Ability to Bind Guanine”

 9:15am             Sergey Kazachenko, University of New Brunswick, “Finding global minima of water clusters with an improved minima hopping method”

 9:30am             Alya A. Arabi, Mount Saint Vincent University, “Atomic Partitioning of the Energy of Reaction:  The Hydrolysis of Adenosine 5’ Triphosphate (ATP)”

 9:45am             Victoria Walker, Saint Mary’s University, “An ab initio investigation of the hydration of VO43-, HVO42- and V2O74-

 10:00am           Cara Andrews, Cape Breton University, “DFT Studies of Halogenated Propenes and Butenes”

 10:15am                                   Coffee and Networking

 Session # 2 Chair: Galina Orlova

 10:45am           Tinofadzwa Chiome, Saint Mary’s University, “An ab initio investigation of the hydration of HAsO42-

 11:00am           Curtis W. White, Cape Breton University, “Hydrogen Abstraction from Fluorinated Ethyl Methyl Ether Systems by OH Radicals”

 11:15am           Colin Andrews, Cape Breton University, “AIM Analyses of Transition States for Hydrogen Abstraction from Fluorinated Ethers”

 11:30am           Idlir Liko, University of New Brunswick, “Dioxides of main group elements. Their structures and properties”

 11:45am           Mark Staveley, Memorial University, “Computing Numerical Hessians in Parallel”

 12:00pm                                   Lunch

 Session # 3 Chair: Matthias Bierenstiel

 1:00pm             Shahidul Islam, Memorial University, “Importance of using the Standard 6-31G basis set over the Binning-Curtiss Basis Set for 3rd Row Elements”

 1:15pm             Shaheen Fatima, Memorial University, “Role of cations (Na+ and K+) in collagen aggregation”

 1:30pm             Sarah Whittleton, Dalhousie University, “The Effect of Nucleophiles on Stannylene Acetal Dimerization and their Regioselective Reactions”

 1:45pm             Cory McNeil, Cape Breton University, “Short Chain Alcohols - Investigation of 1,2 HOH Elimination Pathways”

2:00pm             Dale Keefe, Cape Breton University, “Consideration of WebMO as a web interface for ACEnet computational chemistry packages”

2:30pm                                     Coffee and Networking

 Session # 4 Chair: Jaime Martell

 3:00pm             ICC Business Meeting

 3:30pm             Gavin Heverly-Coulson, Dalhousie University, “Study of the antioxidant potential of a range of diselenide compounds”

 3:45pm             James Goodine, Saint Francis Xavier University, “Mapping out the Potential Energy Surface of Radical-Cationic Threonine and Aspartic Acid”

 4:00pm             Lui Yang, Saint Francis Xavier University, “Ozone Complexes with Alkaline-Earth Metal Dications in the Gas Phase: a DFT Study”

 4:15pm             Shenna LaPointe, Dalhousie University, “Secondary structure motifs in proteins:  A QTAIM study of the α helix”

 4:30pm             Atlantic CIC Update

 6:15pm             Bus leaves for Banquet

 6:30pm                                     Banquet at Royal Cape Breton Yacht Club

 Day 3 - Friday, August 15

 Session # 5 Chair: Cherif Matta

 9:15am             Nicole McNeil, Saint Francis Xavier University, “Radical-Cationic Threonine and GlyThr/ThrGly
                          Dipeptides: A Theoretical Study”

 9:30am             Shamus Blair, University of New Brunswick, “A Computational Study of Oxalic Acid Dimers (C2O4H2)2

 9:45am             Elizabeth Gillis, Memorial University, “Structures of Hydrated Li+-Thymine and Li+-Uracil Complexes by IRMPD Spectroscopy in the N-H/O-H Stretching Region”

 10:00am           Eva Simon, Memorial University, “Energy Relation between Small and Large BCN Unit Cell Periodic Nanoneedles”

 10:15am                                   Coffee and Networking

 Session # 6 Chair: Russell Boyd

 10:45am           Matthew MacLennan, Saint Francis Xavier University, “The Emergence of a New Radical-Cationic Amino Acid Dynamics:  The “Proton Patches” Model”

 11:00am           Zuzana Istvankova, Cape Breton University, “Computational Study of Proper and Improper Hydrogen Bonding in Methanol Complexes”

 11:15am           Hugo Bohorquez, Dalhousie University, “Toward a Local Quantum Chemistry Theory”

 11:30am           J. W. Hollett, Memorial University of Newfoundland, “Simulated Electronic Structure Theory”

 11:45pm           Closing Remarks

 12:00pm                                   Lunch and Tours