SESSION 5: Theoretical Chemistry and Computer Chemistry
Chairs
V. Schettino
SCI Physical Chemistry Division, President
Università degli Studi di Firenze, Sesto Fiorentino, Firenze, Italy
e-mail: vincenzo.schettino@unifi.it
R.M. Lynden-Bell
IUPAC Physical and Biophysical Chemistry Division, Secretary
University of Cambridge, Cambridge, UK
e-mail: rmlb@cam.ac.uk
	TOPIC TITLE	Methods – Small molecules
	Monday 06	morning	Chair: R. Dovesi
		speaker	title
key note	10:30-11:10	B. O. Roos	Multiple bonding in heavy element chemistry
oral	11:10-11:30	P. Ramasami	Theoretical study of the trans and gauche rotamers of 1,2-isocyanoethane, 1,2-isocyanodisilane and isocyano(isocyanomethyl)silane
oral	11:30-11:50	S.M. Azami	Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations
oral	11:50-12:10	H. Nohira	A new aspect of chemical reactions:  unification of fukui-woodward-hoffmann theory based on dynamic correlation diagrams
oral	12:10-12:30	F. Gaffoor	Ab initio studies of the structural, energetic and vibrational properties of the complexes formed between boron trifluoride and ammonia, methylamine, dimethylamine and trimethylamine
oral	12:30-12:50	S.C. Park	Reaction dynamics of the O(3P) + C3H3 reaction on a full dimensional global potential energy surface
	TOPIC TITLE	Condensed phases – Intermolecular interactions
	Monday 06	afternoon	Chair: J.D. Hirst
		speaker	title
key note	14:30-15:10	N. Harrison	Carbon based ferromagnetic semiconductors for spintronics - theoretical predictions
oral	15:10-15:30	R.J. Hinde	Computational vibrational spectroscopy of parahydrogen aggregates: new results and new questions
oral	15:30-15:50	V. Bernshtein	Collisions between C60 and Cs+  - experimentally motivated computation
oral	15:50-16:10	M. Oftadeh	The investigation of the deflagration pathway of CHNOF explosives of mono and di cyclic nitramine compounds by ab initio and semiemperical calculations
oral	16:10-16:30	M.K. Tehran	Investigation of quantum size effect on band gap and effective mass of zns nano-particle
	16:30-17:00	coffee break
oral	17:00-17:20	E. Sanville	Silicon potentials using density functional theory-fitted neural networks
oral	17:20-17:40	Z. Shuai	Towards quantitative predictions of fluorescence efficiency and carrier mobility for organic functional materials
oral	17:40-18:00	M. Kiani	Use of speed of sound in predicting thermodynamic properties of fluids  from equations of state
oral	18:00-18:20	S.R. Hadjieva	The thermodynamic characteristic of complexformations of some metals with 3-[4-nitrophenylazo] pentandione-2,4 in aqueous ethanol solution
oral	18:20-18:40	G. Della Gatta	Odd-even patterns in fusion thermodynamic parameters for homologous series of linear bifunctional alkyl compounds
oral	18:40-19:00	S. Heller	The IUPAC InChI project
	TOPIC TITLE	Biomolecules
	Tuesday 07	morning	Chair: R.J. Hinde
		speaker	title
key note	10:30-11:10	M. Parrinello	Second generation Car-Parrinello methods
oral	11:10-11:30	S. Pieraccini	Tubulin hot spots determination by in silico alanine scanning
oral	11:30-11:50	R. Amiri	Ab initio studies of molecular structure of some fructose - derived ketone compounds
oral	11:50-12:10	E.J. Delgado	AHAS inhibition by pyrimidylsalicylate based herbicides: a QSAR approach
oral	12:10-12:30	J.D. Hirst	Quantum biospectroscopy
oral	12:30-12:50	J. Jarmelo	Photochemical reactivity of diglycolic anhydride