Thursday 11th
13:00-18:00
Registration
Friday 12th morning 8:30 -12:20 / Session A / Quantum Methods
8:30-8:45
8:45-9:30
9:30-10:00
10:00-10:30
10:30-11:00
11:00-11:20
11:20-11:40
11:40-12:00
12:00-12:20
12:30-14:45
14:45-15:30
15:30-16:00
16:00-16:30
16:30-17:00
17:00-17:20
17:20-17:40
17:40-18:00
18:00-18:20
Opening remarks
Vincenzo Barone
Università “Federico II” di
Plenary lecture: Stereo electronic, dynamic and environmental effects on epr tensors of free radicals
Napoli
Peter Szalay
Key-note lecture: Beyond the Born-Oppenheimer approximation by Coupled Cluster methods
Eotvos Lorand University
Nisanth Nair
Key-note lecture: The Extended Broken Symmetry Approach and Magnetostructural Dynamics
Ruhr-Universität
Coffee break
Andrei L Tchougreeff
On the class of allowable exchange functionals for spin multiplet states compatible with the kohn-sham orbital
Moscow State University
technique
Alessio Meyer
Ab-initio periodic simulation of the electronic and magnetic structure of garnets containing transition metals with a
Università di Torino
local basis set approach
Cristina Puzzarini
Toward spectroscopic accuracy for open-shell systems: X2AB radicals as test cases
Università di Bologna
Sandra Schinzel
Density-Functional Study of Electronic Structure and EPR Parameters of Biologically Relevant Multinuclear
Universitaet Wuerzbur
Manganese Complexes
Lunch & Poster Exhibition group I: Methods and Technologies
Friday 12th afternoon 14:45 -18:40 / Session B / Classical Methods
Florian Muller Plathe
Darmstadt University Of
Plenary lecture: Multiscale Simulation Of Soft Materials: Developments, Achievements And Challenges
Technology
Johannes G.E.M. Fraaje
Key-note lecture: Concepts for integrated multiscale modelling with the Chemistry Unified Language Interface
University Of Leiden
(Culgi)
Michael Devereux
Key-note lecture: Characterization Of Conformational Substates Of Mbco Via Reproduction Of Experimental Spectra
University of Basel
From Molecular Dynamics Simulations
Coffee break
Francesco Iori
Golp: An Atomistic Force-Field That Includes The Image Charge Effect To Describe The Interaction Of Proteins With
University of Modena and
Au(111) Surfaces In Water
Reggio Emilia
Noelia Faginas Lago
Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2
University of Perugia
Pedro Celestino Reis
Rodrigues
Phase Coexistence And Crystal Growth Dynamics In Nanoclusters. Simulation And Modelling.
University of Lisbon
Carmen Domene
Is there a physical gate at the selectivity filter of potassium channels?
Oxford University
18:20-18:40
18:40-19:00
8:45-9:30
9:30-10:00
10:00-10:30
10:30-11:00
11:00-11:20
11:20-11:40
11:40-12:00
12:00-12:20
12:30-14:45
14:45-15:30
15:30-16:00
16:00-16:30
16:30-17:00
17:00-17:20
17:20-17:40
17:40-18:00
Geza Fogarasi
Tautomerism in small molecules modelling nucleobases: structure of isomers and dynamics of proton transfer
Eotvos Lorand University
Alberta Ferrarini
A computational methodology to link the elastic and flexoelectric constants of liquid crystals to the molecular shape
Università di Padova
and flexibility
th
Saturday 13 morning 8:45-12:20 / Session C / Computational applications to materials science
Georg Kresse
Plenary lecture: Hybrid functionals: successes and failures for extended systems
University of Wien
Roberto Dovesi
Key-note lecture: Quantum mechanical simulation of the vibrational properties of crystalline solids, and
University of Torino
interpretation of modes. The case of garnets and related minerals.
Thomas Fruenheim
Key-note lecture: DFTB+ - an efficient DFT-bases method for applications in computational nanotechnology
University of Bremen
Coffee break
Simona Fantacci
Spectroscopy of d6 ru and ir polypyridyl complexes for dye-sensitized solar cells and oled applications: insight from
University of Perugia
theory
Josè C. Conesa
Instituto De Catalisis Y
Quantum modelling of adsorbing sites and adsorbed O2 species on ceria
Petroleoquimica - Madrid
Giuseppe Lanza
Molecular properties of lanthanide trifluorides in inert-gas nanoclusters
Università della Basilicata
Martin Rahm
Royal institute of technology
Solid-state modeling of ammonium dinitramide decomposition
Stockholm
Lunch & Poster Exhibition group II: Advanced Applications
Saturday 13th aftnernoon 14:45 – 19:00 / Session D / Computational applications to biosystems
Per Siegbahn
Plenary lecture: Large DFT models for studying metallo-enzyme reactions
Stockholm University
Coen de Graaf
Key-note lecture: Light-induced excited state spin trapping (liesst) in tetrazole-based spin crossover systems
University of Groningen
Jan Lundell
Key-note lecture: Isomerisation of formic acid: studies on the monomer and the dimers
University of Jyvaskyla
Coffee break
Orlando Crescenzi
Università Federico II di
In silico evaluation of NMR observables in biomolecules
Napoli
Brinck Tore
Royal Institute Of
Computational Design of Efficient Enzyme Catalysts
Technology- Stockholm
Toomas Tamm
Tallinn University of
Conformational analysis of bimorpholine and bipiperidine
Technology
12:00-21:00
Costantino Zazza
Theoretical modeling and thermodynamics of Cpd0 formation in Horseradish Peroxidase enzyme
CASPUR, Rome
Zvonimir B. Maksić
Design of Organic Superacids and Superbases “Ex Machina” – An Interplay between Conceptual and Computational
Institute “Ruđer Bošković”,
Chemistry
Zagreb
Alessandro Fortunelli
Simulation of lipid adsorption on TiO2 surfaces in solution
CN R, I taly
Sunday 14th morning 9:00-12:00 / Session E / New computational technologies
Charles Loomis
Plenary lecture: Use of grid technology in the scientific community
LAL, Orsay
Giovanni Morelli
Key-note lecture: The GaussianGrid: from QM/MM experiment to High Throughput Computational Chemistry
CASPUR
Environment
Alessandro Costantini
Key-note lecture: Porting of the abc quantum mechanics reactive scattering program on the EGEE grid infrastructure
COMPCHEM
Coffee break
Round table / Computational molecular sciences: a European perspective
Stefano Evangelisti: “Data representation and code interoperability in Quantum Chemistry”
Stefano Cozzi: “Molecular and material science computational applications in EU-India Grid”
Antonino Polimeno: “VILLAGE: prototype web services for complex spectroscopies”
Free afternoon & guided tour to the Basilica di S. Marco
21:00
Conference Dinner aboard “Il Doge di Venezia”
8:45 -10:30
10:30-11:00
11:00-12:30
12:30-12:45
Monday 15th 9:00-12:30 / Oral reports on poster
Oral reports on posters / group I: Methods and Technologies
Coffee break
Oral reports on posters / group II: Advanced Applications
Concluding remarks and departure
18:00-18:20
18:20-18:40
18:40-19:00
9:00-9:45
9:45-10:15
10:15-10:45
10:45-11:00
11:00-12:00
Oral reports on posters will be organized according to the two subsessions (I & II) , and will be aimed at a schematic but clarifying exposition of
each poster (5 minutes will be given to each presentation).
At the end of Monday 15th morning session, the best poster / poster presentation for each group will be selected.