Holistic Computational Spectroscopy


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“Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges” –CODECS Workshop, 16-18 November 2011, Scuola Normale Superiore, piazza dei Cavalieri, Pisa, Italy. The second CODECS Workshop will be held in Pisa, it will provide an overview of modern computational methodologies based on integration at the protocol/software level and on sharing of local computational resources according to the grid paradigm; to this aim, specific lectures will also be delivered by professionals in the field, including experts in computing technologies. The workshop will also allow for trans-disciplinary interactions with researchers that develop and apply computational approaches for the description of spectroscopic phenomena in such fields as Chemistry, Physics, Biology and Engineering.

Pisa meeting with be organized with thematic sections starting with experimental/technology contribution (Download update File:CoDECS Pisa2011 Final Program.pdf)

File:CoDECS Pisa2011 Abstract Book.pdf

1. High resolution spectroscopies, molecular properties, isolated systems, basic studies on intermolecular interactions

Experimental part: Maurizio Becucci, LENS Laboratory, University of Florence “Spectroscopy probes molecular clusters: structure, dynamics and binding energy” File:Abstract Becucci.pdf

Theoretical contributions:

Andreas Dreuw "A fresh look at excitonically coupled chromophores from a Jahn-Teller perspective" File:Abstract Dreuw.pdf

Mauro Stener "Core electron excitations in molecules, large clusters and bulk materials: a TDDFT approach" File:Abstract Stener.pdf

Antonio Rizzo "Nonlinear chiroptical properties and spectroscopies" File:Abstract Rizzo.pdf

Attila Csaszar “Fourth age of quantum chemistry - Molecules in motion" File:Abstract Csaszar.pdf

Mike Robb "Photochemistry at the Conical Intersection Seam Studied With Quantum Dynamics" File:Abstract Robb.pdf

Rita Prosmiti “H+5 cluster: Realistic DFT potential surface and dynamics” File:Abstract Prosmiti.pdf

2. Biosystems, Photosystem/Photosynthesis, Biomimetics

Experimental part: Giuseppe Zucchelli, University of Milan “Chlorophyll in chlorophyll-protein complexes: the major antenna complex of photosystem II, LHCII, as a paradigm.” File:Abstract Zucchelli.pdf

Theoretical contributions:

Johannes Neugebauer "First-principles calculations of excited states and absorption spectra of chlorophyll-protein complexes." File:Abstract Neugebauer.pdf

Maria J. Ramos "Studies of Metaloenzymes" File:Abstract Ramos.pdf

Pedro A. Fernandes "Enzymatic Reactivity" File:Abstract Fernandes.pdf

Federico Melaccio Towards an Automated Model Building of Protein Mutants for the Computational Prediction of their Spectroscopy and Reactivity File:Abstract Melaccio.pdf

Milos Milic “Theoretical investigation of reaction mechanism for ADP-ribosiltransferase reaction catalyzed by Pseudomonas aeruginosa exotoxin A” File:Abstract Milcic.pdf

Antonino Polimeno “Modeling ‘slow’ spectroscopic observables: molecular dynamics, stochastic approaches, hybrid treatments” File:Abstract Polimeno.pdf

3. Advanced materials (molecular electronics/photonics, information storage, sensors and probes)

Experimental part. Antonin Vlcek, Stanislav Zalis Excited-State Spectroscopy of ReI Carbonyl-Diimine Photosensitizers: Opportunities and Challenges for Quantum Chemical Calculations File:Abstract Vlcek.pdf

Theoretical contributions:

Dage Sundholm “Calculations of magnetically induced currents in nanosized systems” File:Abstract Sundholm.pdf

Alessandro Ferretti, V. Barone, I.Cacelli, S. Monti, G. Prampolini "Accurate and reliable modeling of magnetic interactions in organic diradicals: the first step towards spintronics?" File:Abstract Ferretti.pdf

Tomasz A. Wesolowski "Modelling shapes of absorption bands of chromophores in condensed phase" File:Abstract Wesolowski.pdf

Magdalena Pecul "Relativistic calculations of Nuclear Magnetic Resonance parameters" File:Abstract Pecul.pdf

Alfonso Pedone "Optical Properties of Dye-Doped Silica Nanoparticles via QM/MM simulations" File:Abstract Pedone.pdf

Stanislav Zalis "Quantum chemical modeling of spectral properties and electron transfer in Re and Ru complexes with redox active ligands." File:Abstract Zalis.pdf

4. Early Stage Researchers contributions

Franco Egidi Calculating the optical rotation of organic molecules in solution: coupling solvent effects to the anharmonic vibrational contributions File:Abstract Egidi.pdf

Néstor F. Aguirre “The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree Fock level” File:Abstract Aguirre.pdf

Filippo Lipparini "Towards a fully polarizable QM/MM/PCM approach" File:Abstract Lipparini.pdf

Diane Bousquet "DFT for the description of magnetic diradicals: Broken symmetry and beyond" File:Abstract Bousquet.pdf

Alessandro Costatntini “Porting of a high throughput computational chemistry use-case on the Grid: an execution model prototype for the CODECS Action community” File:Abstract Costantini.pdf

5. CoDECS joint project session dedicated to the “Integrated computational spectroscopy study on tryptophan, aimed to evidence all the techniques which can be used, the properties which can be calculated, the unsolved problems, what is still lacking.”

Session will start with overview lecture by Kurt Mikkelsen and will be followed by round-table discussion

6. CoDECS Portal/Computer and Technology

Fabrizio Silvestri, Raffaele Perego "On mining knowledge from social photo collections" File:Abstract Perego Silvestri.pdf

Nico Sanna, Giordano Mancini, Costantino Zazza "DBMS deployment of large molecular data sets: a first progress report" File:Abstract SannaZazzaMancini.pdf

Johannes Neugebauer "WG3/4 activity"

Daniele Licari, Julien Bloino "CoDECS Web Portal"

7.Poster Session

N.F. Aguirre; D. Mateo, M. Pi, A.O. Mitrushchenkov, M.P. de Lara Castells "Physisorption of helium on a TiO2(110) surface: periodic and finite clusters approaches" File:Poster-HeTiO2.pdf

Francisco Avila "Differences in the line-shapes in absorption and emission electronic spectroscopy in gas phase and in polar solution." File:Abstract Avila.pdf

Dorothée Berthomieu "Far-infrared modes of Copper enzymes: experimental and DFT approach" File:Abstract Berthomieu.pdf

Alessandro Biancardi "Modelling environment effects on intercalating and minor groove-binding molecuar probes for nucleic acids: a combined quantum-mechanical and spectroscopy study" File:Abstract Biancardi.pdf

Monika Borkowska-Panek "Environmental, coordination and vibrational effects on 250-700 nm UV-vis spectra of chlorophyll" File:Abstract Borkowska-Panek.pdf

Ivan Carnimeo "DFTB and TD-DFTB methods for the study of complex molecular systems: a new transferable parametrization of Silicon" File:Abstract Carnimeo.pdf

Luciano Carta "Integrated computational study on structural and spectroscopic properties of organic pigments relevant for cultural heritage: Alizarin and Alizarin-Mg complexes" File:Abstract Carta.pdf

Vasile Chis "Potential energy curves for PTCDI and PTCDA dimers obtained by MP2 and DFT methods with dispersion correction" File:Abstract Chis.pdf

Miroslav Iliaš "DIRAC11 - relativistic quantum chemistry at work" File:Abstract Ilias.pdf

Petko Ivanov "Conformational analysis of macrorings and components of molecular machines" File:Abstract Ivanov.pdf

Daniele Licari, Giacomo Prampolini ULYSSES: a novel graphical interface for the Joyce force-field parameter optimization software File:Abstract Licari Prampolini.pdf

Daniele Licari, Julien Bloino "E.S.A.: A graphical tool for the analysis of vibrationally-resolved electronic spectra" File:Abstract Licari Bloino.pdf

Daniele Padula "Interpretation of the circular dichroism signals of chiral allenophanes assisted by vibronic simulations." File:Abstract Padula.pdf

Pawel Panek "Validation and application of reduced dimension anharmonic approaches to compute vibrational spectra for large molecular systems" File:Abstract Panek.pdf

David Picconi "The pipi*/npi* decay in photoexcited pirimidine nucleobases. A quantum dynamical investigation." File:Abstract Picconi.pdf

Michele Visciarelli "Single molecule diodes based on hetero–binuclear transition metal complexes" File:Abstract Visciarelli.pdf

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