Header image Header image Header image
Header image Header image Header image
PADOVA, 20-22 FEBBRAIO 2013  
line decor
  
line decor
 
 
 
 

 
 
Poster

I poster dovranno essere contenuti entro le seguenti misure: altezza 120 cm x larghezza 90 cm.

Elenco Contributi
versione stampabile

P01 FULLY AUTOMATED PROCEDURE TO EVALUATE ELASTIC AND PIEZOELECTRIC CONSTANTS
Elisa Albanese, Alessandro Erba and Bartolomeo Civalleri
P02 DFT AND TDDFT STUDY OF UNSYMMETRICAL SQUARAINES ADSORBED ON PBSE SURFACES
Mario Argeri, Claudia Barolo, Maurizio Cossi, Fabio Grassi, Leonardo Marchese
P03 MODELING OF SPIRAL HALLOYSITE NANOTUBES
Francesco Ferrante, Nerina Armata, Giuseppe Lazzara e Stefana Milioto
P04 IMPROVING THE COMPARISON OF COMPUTATIONAL DATA WITH EXPERIMENTAL ABSORPTION AND EMISSION SPECTRA. BEYOND THE VERTICAL TRANSITION APPROXIMATION
Francisco Avila, Javier Cerezo, Emiliano Stendardo, Roberto Improta, Fabrizio Santoro
P05 BERYLLIUM OXIDE NANOTUBES AND THEIR CONNECTION TO THE FLAT MONOLAYER
J. Baima, A. Erba, M. Rérat, R. Orlando, R. Dovesi
P06 THE NEAR-EDGE X-RAY-ABSORPTION FINE-STRUCTURE OF O2 CHEMISORBED ON Ag(110) SURFACE STUDIED BY DENSITY FUNCTIONAL THEORY
Oscar Baseggio, Mauro Stener, Michele Romeo and Giovanna Fronzoni
P07 FUNCTIONAL EFFECTS ON THE TDDFT INVESTIGATIONS IN ORGANOMETALLIC PHOTOCHEMISTRY
Luca Bertini, Maurizio Bruschi, Claudio Greco, Luca De Gioia, Piercarlo Fantucci, Giuseppe Zampella
P08 STUDY OF THE SPECIATION OF THE [Cu(HGGG)(Py)] COMPLEX IN WATER SOLUTION USING DFTB AND DFT APPROACHES
Maurizio Bruschi, Luca Bertini, Vlasta Bonačić-Koutecký, Luca De Gioia, Roland Mitrić, Giuseppe Zampella, Claudio Greco, Piercarlo Fantucci
P09 ARE THE NONADIABATIC TRANSITION RATES TRANSFERABLE AMONG DIFFERENT ENVIRONMENTS?
Valentina Cantatore, Giovanni Granucci and Maurizio Persico
P10 THEORETICAL ADSORPTION OF METHANE, HYDROGEN AND CARBON DIOXIDE IN POROUS AROMATIC FRAMEWORKS (PAFs)
L. Canti, A. Fraccarollo, M. Cossi and L. Marchese
P11 THEORETICAL INVESTIGATIONS OF SrTi1-xMxO3-δ (M = Co, Ni, Cu) DOPED-PEROVSKITE SYSTEMS: EFFECTS OF THE DOPING ON THE FORMATION OXYGEN VACANCIES
Silvia Carlotto, Andrea Vittadini, Antonella Glisenti, Marta Maria Natile
P12 ASSESSMENT OF THE GEOMETRICAL CORRECTION FOR THE BSSE IN DFT CALCULATIONS FOR MOLECULAR CRYSTALS
B. Civalleri, M. Alessio
P13 AB INITIO MODELING OF METAL-ORGANIC FRAMEWORKS: INSIGHTS ON STRUCTURE-PROPERTY RELATIONSHIPS
B. Civalleri, E. Albanese, L. Valenzano, R. Orlando
P14 AB INITIO SIMULATION OF SPECTROSCOPIC AND OPTICAL PROPERTIES OF NOVEL POROUS GRAPHENE PHASES
M. De La Pierre, P. Karamanis, J. Baima, R. Dovesi
P15 AB INITIO MÖSSBAUER ISOMER SHIFT AND QUADRUPOLE SPLITTINGS OF 57Fe WITH CRYSTAL
S. Casassa and A.M. Ferrari
P16 DESIGN OF NOVEL WO3-BASED MATERIALS WITH TAILORED OPTICAL AND PHOTO-REDOX OR CATALYTIC PROPERTIES
Cristiana Di Valentin, Fenggong Wang, Massimo Rosa, Gianfranco Pacchioni
P17 COMPETITIVE SOLVATION OF K+ BY C6H6 AND H2O IN THE K+-(C6H6)n-(H2O)m (n=1-4; m= 1-6) AGGREGATES
Noelia Faginas Lago, M. Albertí
P18 COMPUTATIONAL APPROACHES EMPLOYED IN THE SusFuelCat PROJECT
Francesco Ferrante, Nerina Armata, Remedios Cortese, Fabrizio Lo Celso, Antonio Prestianni, Dario Duca
P19 CHEMICAL REACTION BETWEEN AMINO-FUNCTIONALIZED PORPHYRIN AND CYANURIC CHLORIDE ON SILVER: A STM/DFT STUDY
Daniel Forrer, Marco Di Marino, Francesco Sedona, Mauro Sambi, Andrea Vittadini, Maurizio Casarin
P20 MOLECULAR SIMULATION OF H2 AND CH4 ADSORPTION IN POROUS DIPEPTIDE CRYSTALS
Alberto Fraccarollo, Maurizio Cossi, Angiolina Comotti, Leonardo Marchese
P21 TOWARDS BULK THERMODYNAMICS VIA NONEQUILIBRIUM METHODS: THE COMPRESSIBILITY FACTOR OF GASEOUS METHANE AS CASE STUDY
Mirco Zerbetto, Diego Frezzato
P22 EFFECT OF TERMINAL OLIGO(ETHYLENE GLYCOL) ON THE STRUCTURE OF ALKYLTHIOL SAMS: A MOLECULAR DYNAMICS INVESTIGATION
Piero Gasparotto, Giulia Parisio, Alberta Ferrarini
P23 QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS MODELLING AND PREDICTION OF ORGANIC POLLUTANTS BEHAVIOUR IN THE ENVIRONMENT
Paola Gramatica, Stefano Cassani, Nicola Chirico, Simona Kovarich, Ester Papa
P24 MODELLING OF THE ELECTROOPTICAL PROPERTIES OF LIQUID CRYSTALS: THE MOLECULAR ORIGIN OF THE ELECTROCLINIC EFFECT
Cristina Greco, Alberta Ferrarini
P25 REFINEMENT AND VALIDATION OF THE AMBER FORCE FIELD FOR α, α DIALKYLATED PEPTIDES
Sonja Grubisic, Giuseppe Brancato and Vincenzo Barone
P26 DIELECTRIC NLO PROPERTIES OF POLYACETYLENE
R. Dovesi, M. Ferrabone, M. Ferrero, B. Kirtman, V. Lacivita, R. Orlando, M. Rérat
P27 AB INITIO INVESTIGATION OF ELECTRONIC AND VIBRATIONAL CONTRIBUTIONS TO NONLINEAR DIELECTRIC PROPERTIES OF ICE
A. Mahmoud, J. Baima, S. Casassa
P28 ELECTRONIC PROPERTIES OF H2Pc AND CuPc FILMS: AN EXPERIMENTAL AND THEORETICAL STUDY
Giulia Mangione, Maurizio Casarin, Roberto Verucchi, Marco Nardi
P29 COHESIVE ENERGY OF MOLECULAR CRYSTALS THROUGH AB INITIO POST-SCF HYBRID METHODS
Lorenzo Maschio, Bartolomeo Civalleri, Kamal Sharkas, Julien Toulouse, Andreas Savin
P30 AB INITIO ANALYTICAL INFRARED AND RAMAN INTENSITIES FOR PERIODIC SYSTEMS THROUGH A CPHF/KS METHOD
Lorenzo Maschio, Bernard Kirtman, Michel Rčrat, Roberto Orlando, Roberto Dovesi
P31 COLLECTING AND VALIDATING LDHA CONFORMATIONS FOR AN ENSEMBLE-BASED VIRTUAL SCREENING
Rosa Buonfiglio, Maria Ferraro, Federico Falchi, Andrea Cavalli, Matteo Masetti, Maurizio Recanatini
P32 MOLECULAR DYNAMICS OF MACROMOLECULAR SYSTEMS IN LIPID BILAYERS
Roberta Galeazzi, Luca Massaccesi, Giovanna Mobbili, Michela Pisani
P33 THE LIPID BILAYER PERMEABILITY OF MOLECULAR SOLUTES: BEYOND THE STANDARD SOLUBILITY-DIFFUSION MODEL
Giulia Parisio, Alberta Ferrarini
P34 SMOOTH FILLING OF THE SOLVENT-EXCLUDING VOLUME WITH SPHERES
Christian Silvio Pomelli
P35 THEORETICAL STUDY OF THE PHOTOIONIZATION CROSS SECTIONS OF METALLOCENES
P. Decleva, A. Ponzi
P36 THE SOFT X-RAY ABSORPTION SPECTRUM OF THE ALLYL FREE RADICAL
M. Alagia, E. Bodo, P. Decleva, S. Falcinelli, A. Ponzi, R. Richter, S. Stranges
P37 BENCHMARKING PERIODIC DISPERSION-CORRECTED DFT CALCULATIONS FOR THE PREDICTION OF MOLECULAR CRYSTAL POLYMORPHISM
Davide Presti, Alfonso Pedone and Maria Cristina Menziani
P38 FROM PHENYL CHLORIDES TO α,N-DIDEHYDROTOLUENES (α,N-DHTs) VIA PHENYL CATIONS. A CASSCF INVESTIGATION
Davide Ravelli, Stefano Protti, Maurizio Fagnoni and Angelo Albini
P39 ELECTRONIC AND EPR SPECTRA OF THE SPECIES INVOLVED IN [W10O32]4- PHOTOCATALYSIS. A RELATIVISTIC DFT INVESTIGATION
Davide Ravelli, Daniele Dondi, Maurizio Fagnoni, Angelo Albini, Alessandro Bagno
P40 NITROGEN AND CARBON K-EDGE NEXAFS SPECTRA OF MODEL SYSTEMS FOR C5H5N ON Si(100) : A DFT SIMULATION
M. Romeo, G. Balducci, M. Stener, G. Fronzoni
P41 COARSE-GRAINED MD SIMULATIONS OF THE MESOMORPHIC BEHAVIOUR OF 1-HEXADECYL-3-METHYLIMIDAZOLIUM NITRATE
G. Saielli, Y. Ji,b R. Shi, G. A. Voth, Y. Wang
P42 RELATIVISTIC DFT CALCULATIONS OF XENON NMR PARAMETERS IN VAN DER WAALS SYSTEMS
G. Saielli, A. Bagno
P43 ORBITAL RELAXED DENSITY MATRIX AT LOCAL MP2 LEVEL FOR PERIODIC SYSTEMS: FORMAL ASPECTS AND IMPLEMENTATION
Simone Salustro, Lorenzo Maschio
P44 DEVELOPMENT OF A RELIABLE FORCE FIELD FOR CLASSICAL MD SIMULATIONS IN ALUMINOSILICATES, ENABLING FAST PARALLEL COMPUTATIONS
Andrea Gabrieli, Marco Sant, Pierfranco Demontis, and Giuseppe B. Suffritti
P45 A GENERAL ALL-COORDINATES QUANTUM-DYNAMICAL APPROACH FOR DESCRIBING THE VIBRONIC LINESHAPE OF ELECTRONIC CIRCULAR DICHROISM SPECTRA IN EXCITON-COUPLED DIMERS
Fabrizio Santoro
P46 PHOTOPHYSICS & PHOTOCHEMISTRY OF CARBONYL CAROTENOIDS: A COMBINED CASSCF AND TD-DFT STUDY
Mireia Segado, Francisco Jose Avila Ferrer, Fabrizio Santoro, Chiara Cappelli, Mariangela Di Donato, Andrea Lapini, Manuela Lima, Roberto Righini
P47 IRON GALL INKS AS 3D COORDINATION POLYMERS. A DFT STUDY USING PERIODIC BOUNDARY CONDITIONS
Sara Zaccaron, Marco Bortoluzzi, Renzo Ganzerla
P48 INTEGRATED APPROACHES TO NMR SPIN RELAXATION IN FLEXIBLE BIOMOLECULES: APPLICATION TO OLIGOSACCHARIDES
Mirco Zerbetto, Dmytro Kotsyubynskyy, Maria Soltesova, Jozef Kowalewski, Goran Widmalm, Antonino Polimeno
P49 SPECTROSCOPIC PROPERTIES OF THIOPHENE BASED EUROPIUM DIKETONATE COMPLEXES: A THEORETICAL STUDY
Ugo Cosentino, Claudio Greco, Giorgio Moro, Luca Bertini, Malgorzata Biczysko, Enzo Barone
P50 COMPUTATIONAL SPECTROSCOPY IN THE CONDENSED PHASE: NICOTINE AS A TEST CASE
Franco Egidi, Julien Bloino, Chiara Cappelli, Vincenzo Barone
P51 QUANTUM CHEMISTRY WITHOUT WAVEFUNCTIONS: NEW PROSPECTIVES
Stefano Conte
P52 PREDICTING THE SPIN-STATE ENERGETICS AND NMR OF IRON COMPLEXES BY DFT
Andrea Borgogno, Federico Rastrelli and Alessandro Bagno

 
 

 
PROGRAMMA
Il programma è disponibile online

ATTI DEL CONGRESSO

PREMIO CARLA ROETTI
La vincitrice del Premio Carla Roetti 2012 è Chiara Cappelli (foto)

PREMIO EOLO SCROCCO
Il vincitore del Premio Eolo Scrocco 2012 è Alfonso Pedone (foto)

PREMIO MIGLIOR POSTER
Il Premio DCTC13 per il miglior poster è stato conferito a Elisa Albanese, Dipartimento di Chimica, Università degli Studi di Torino (foto)

GALLERIA FOTOGRAFICA