Winter Modeling 2014 Special Edition
Italy
Winter Modeling 2014 Special Edition
Computational Spectroscopy for molecules in gas and condensed phase
The annual Winter Modeling meetings act as a platform to exchange ideas and promote collaborations within the broad community of researchers working in the multidisciplinary field of Computational Chemistry, who are sharing bottom-up approaches (from micro- to macro-scale) to model complex molecular systems.
The focus of this edition, to be hold in Scuola Normale Superiore in Pisa on 1-2 December 2014, is on computational spectroscopy for molecules in gas and condensed phases, also in connection with the presentation of the scientific activities carried out in the first Research Period of the ERC project DREAMS (Development of a Research Environment for Advanced Modelling of Soft matter). DREAMS aims at developing integrated theoretical-computational approaches for the effective description of linear and non-linear spectroscopies of several classes of organic probes, isolated and embedded in complex envorinments. Together with their intrinsic scientific interest, those approaches are intended to improve the 'in silico' design of smart soft materials.
The invited speakers that have already confirmed their partecipation are:
Maurizio Casarin, Università di Padova
Benoit Champagne, Université de Namur
Anna Painelli, Università di Parma
Alfonso Pedone, Università di Modena e Reggio Emilia
Cristina Puzzarini, Università di Bologna
Nadia Rega, Università di Napoli
Organizers Committee
Chairs: Vincenzo Barone and Malgorzata Biczysko
Organizing Committee
Giuseppe Brancato
Camille Latouche
Daniele Licari
Giordano Mancini
Monica Sanna (Secretary)
Per informazioni:http://wintermodeling.sns.it/ Scientific Secretariat:monica.sanna@sns.it
Program
Monday 1 December 2014
9.30-10.30
Registration
10.30-10.40
Conference opening
10.40-11.20
Maurizio CasarinLigand-field strength and symmetry-restricted covalency in Cu(II) complexes, a NEXAFS and TD-DFT study.
11.20-11.40
Sergio RampinoRelativistic effects and periodic trends: Dirac-Kohn-Sham characterization of super heavy elements Cn, Fl and Uuo
11.40-12.00
Cecilia ColettiComputational Investigation of IRMPD Spectra of Naked Ionized Biomolecules
12.00-12.20
Dimitrios SkouterisA novel multi-layer G-MCTDH code with an application to the nonadiabatic photodissociation dynamics of phenol
12.20-12.40
Mauro StenerVibrationally resolved high-resolution NEXAFS and XPS spectra of polycyclic aromatic hydrocarbons and heterocyclic compounds
12.40-14.15
Lunch
14.30-15.10
Cristina PuzzariniInterplay of experiment and theory in rotational spectroscopy: determination of accurate molecular structure
15.10-15.30
Franco A GianturcoThe puzzle of CN- formation in a broad variety of interstellar environments
15.30-15.50
Emma FenudeThe Influence of Asymmetric Carbon Atoms of the Side Chains on the Assembling Properties of Oligopeptides.
15.50-16.10
Ivan CarnimeoFluctuating charge approach for QM/MM excited state properties
16.10-16.40
Coffee Break
16.40-17.20
Alfonso PedoneStructural and optical properties of organically protected gold and silver nanoclusters
17.20-17.40
Giulio PoliExtensive Consensus Docking Evaluation and its Application for the Identification of New FAAH Inhibitors
17.40-18.00
Lando P. WoltersIn Silico Design of Glutathione Peroxidase Mimics
18.00-19.00
Flash communications
18.00-18.10
Matteo PiccardoA VPT2 route to vibrational energies and properties of molecules
18.10-18.20
Teresa FornaroThe Anharmonic Infrared Spectrum of Uracil in the Solid State by Reduced Dimensionality/Hybrid VPT2 approach
18.20-18.30
Danilo CalderiniAb initio Density of States and Thermodynamics
18.30-18.40
Nicola TasinatoSynergisms Between Laboratory and Computational Infrared Spectroscopy: vibrational spectra of atmospheric molecules, adsorption of organic pollutants on surfaces and investigation of non covalent interactions
18.40-18.50
Manuel HodeckerVibronic spectra of chiral oxirane derivatives
18.50-19.00
Pierpaolo MineiReversible vapochromic response of polymer films doped with a highly emissive molecular rotor
Tuesday 2 December 2014
9.00-9.40
Anna PainelliCoherent excitations at the neutral-ionic transition: femtosecond dynamics on diabatic potential energy surfaces
9.40-10.00
Alberto BaiardiToward fully automated harmonic models in internal coordinates
10.00-10.20
Javier CerezoSolvent effects on vibronic spectra: implicit vs. explicit models
10.20-10.40
Elisa GambuzziCa and Na Environment in Silica-based Glasses Probed by 43Ca and 23Na MQMAS NMR experiments and MD-GIPAW calculations
10.40-11.10
Coffee Break
11.10-11.50
Nadia RegaA Winter's Tale On Proton Coupled Electron Transfer Reactions
11.50-12.35
Benoit ChampagneTowards simulating and interpreting sum frequency generation spectra of functionalized surfaces
12.35-12.50
Conference Closing
12.50-14.15
Lunch
Locandina
Programma