Computers in Scientific Discovery 5 - ProgrammeThe conference will run as a single stream of lectures and discussion sessions.
Sessions (single session) will run from 9 am on Tuesday 20th July, and the final session will end at 12.30 pm, on Friday 23rd July.
The conference desk will be open from 3 pm on Monday 19th July in the foyer of the Chemistry Building.
- Michel Deza: 4- and 6-regular analogs of fullerenes
- Ernesto Estrada: A Graph Theoretic Approach to Atomic Displacements in Fullerenes
- Val Gillet: Generation of pharmacophore hypotheses using multiobjective optimisation
- Jack Graver: Fullerene Features Great and Small
- Stefan Grünewald: Swinging from Tree to Tree: Rearrangement Operations and their Metrics
- Klavdija Kutnar: Structural Properties of Fullerenes
- Sonja Nikolić: The Story of Zagreb Indices
- Patric Östergård: Switching Combinatorial Objects
- Tomaž Pisanski: HOMO-LUMO Maps and Golden Graphs
- Peter Willett: Similarity methods for ligand-based virtual screening
Book of abstractsA booklet of abstracts is available here.
Chemistry and Chemoinformatics
- Matteo Baldoni: Clar Sextet Theory for low-dimensional carbon nanostructures: an efficient approach based on chemical criteria
- Ryan Bissell-Siders: Mining patterns and subgraphs as potential toxicophores, to predict contextual ecotoxicity
- Matthias Ernzerhof: Conjugated molecules described in terms of the Dirac equation
- Patrick Fowler: A new twist to the theory of conduction
- Christina Graves: Ambiguous Fullerene Patches
- Elizabeth Hartung: Face Independence Numbers of Fullerenes
- Istvan Laszlo: An algorithm for determining the most stable vacancy clusters in diamond lattice
- Erwin Lijnen: Moiré patterns in double layer graphenic systems
- Anthony Meijer: Accelerated DVR methods for use in chemical physics
- Barry Pickup: Density functional theory of many-particle systems
- Arnout Ceulemans: The helical structure of xylose-DNA
- Aleksandar Ilić: Distributed search engine Wowd
- Gunnar Brinkmann: Computational results on the α-deficit
- Hadrien Mélot: House of Graphs: what are interesting graphs?
- Marko Milošević: The new version of newGRAPH
- Simon Cox: The minimal perimeter for N deformable bubbles of equal area
- Simon Crevals A Communication Network for the GPS III system
- Jan Goedgebeur: Fast Generation of Cubic Graphs
- Josef Lauri: Coset Graphs for LDPC Codes
- Aleksander Malnič: Crosscovers
- Tibor Tarnai: Weavings of the cube and other polyhedra
- Nico Van Cleemput: Generation of generalized classes of cubic graphs
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