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