VIII Congresso nazionale della Divisione di Chimica teorica e computazionale della Società Chimica Italiana
20 SEPTEMBER
13:30 Registration
15:00 Opening (DCTC President, Authorities)
SESSION 1 - Chairperson: VINCENZO BARONE
15:15 [P1] GIANFRANCO PACCHIONI (Università di Milano-Bicocca)
Modeling Single Atoms Catalysts
15:45 [O1] LORENZO BRICCOLANI-BANDINI (Università degli Studi di Firenze)
Concerted vs. Stepwise Proton Transfer reactions in the [2,2’-bipyridyl]- 3,3’-diol molecule: a static and dynamic ab-initio investigation
16:00 [O2] VINCENZO VIGNA (Università della Calabria)
Exploring Machine Learning Techniques for Molecular Property Prediction
16:15 [O3] SARA DEL GALDO (Università Roma Tre)
On the study of thermoresponsive (adsorbent) species at the nanoscale: the case of polyoxazolines
16:30 [F1] PATRIZIA MAZZEO (Università di Pisa)
A Fast Method for Polarizable QM/MM Excited-State Dynamics in Complex Systems
16:35 [F2] GABRIELE IUZZOLINO (Scuola Superiore Meridionale)
Photophysics of a Nucleic Acid-Protein Photo-Crosslinking Model System in Methanol Solution through AIMD simulation
16:40 [F3] ALESSIO BARTOCCI (Università di Trento)
A multiscale approach to decipher allosteric cannabinoid binding at the glycine receptor α1
16:45 Coffee Break
SESSION 2 - Chairperson: FABRIZIA NEGRI
17:15 [P2] MASSIMILIANO ASCHI (Università degli Studi dell’Aquila)
“There’s plenty of room at the” border between classical mechanics and quantum chemistry
17:45 [O4] ANDREA LOMBARDI (Università degli Studi di Perugia)
Enhanced molecular networks by invariant shape coordinates
18:00 [O5] ILARIA BARLOCCO (Università di Milano-Bicocca)
Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?
18:15 [O6] YASI DAI (Università di Bologna)
Ambipolar charge transport in organic semiconductors: the role played by diradical character
18:30 [O7] GUIDO RAOS (Politecnico di Milano)
Breaking polymer chains, networks and films, with a computer
18:45 [S1] Sponsor
E4 Computer Engineering
21 SEPTEMBER
SESSION 3 - Chairperson: MIRCO ZERBETTO
9:00 [P3] ALESSIO PETRONE (Università degli Studi di Napoli Federico II)
First principles methods for photo-induced phenomena and non- equilibrium dynamics
9:30 [O8] DARIO FRASSI (Università di Pisa)
Photoisomerization dynamics of spiropyrans
9:45 [O9] RICCARDO CORTIVO (Università degli Studi di Padova)
A multiscale approach to coupled nuclear and electronic dynamics: quantum-stochastic Liouville equation
10:00 [O10] TEODORO PIZZA (Università degli Studi di Salerno)
Charge and Energy Transfer Kinetics in Ternary Organic Solar Cells
10:15 [O11] RICCARDO CONTE (Università degli Studi di Milano)
Semiclassical vibrational spectroscopy from small molecules to solvated biomolecules
10:30 Coffee Break
SESSION 4 - Chairperson: MARCO MENDOLICCHIO
11:00 [P4] SILVIA CASASSA (Università di Torino)
CRYSTAL: A program for solid state physics and chemistry
11:30 [O12] SILVIA DI GRANDE (Scuola Normale Superiore)
Accuracy meets Feasibility for Structural and Spectroscopic Investigations: The Study of DNA Basis Tautomers by Novel Parameter- Free Approaches
11:45 [O13] GIOVANNI BISTONI (Università degli Studi di Perugia)
Combining High Accuracy and Chemical Insight with Local Coupled Cluster Methods
12:00 [O14] PIERPAOLO D’ANTONI (Università degli Studi di Trieste)
Boosting hybrid kernel TDDFT with STO by Resolution of Identity: implementation and application to a series of ligand protected nanoalloys
12:15 [O15] ABDERRAHMANE SEMMEQ (Università degli Studi dell’Aquila)
Dye-encapsulated zeolitic imidazolate framework (ZIF-71) for fluorochromic sensing, insights from Molecular Dynamics and TDDFT
12:30 Lunch
SESSION 5 - Chairperson: GLORIA MAZZONE
14:30 [P5] CRISTINA PUZZARINI (Università di Bologna)
Unveiling exotic chemistry and molecules in the interstellar medium: The role of quantum-chemical calculations
15:00 [O16] EDOARDO BUTTARAZZI (Scuola Superiore Meridionale)
The real-time interplay between the ultrafast charge dynamics and nuclear vibrations in dyes for solar cell technologies
15:15 [O17] GIACOMO SALVADORI (Università di Pisa)
Transient Intermediates in a Bacteriophytochrome Photocycle Revealed by Multiscale Simulations
15:30 [O18] ADRIANO PIERINI (Università di Roma “La Sapienza”)
Mechanistic study of redox mediators in Li-O2 batteries
15:45 [F4] MICHELE CASORIA (Università degli Studi di Firenze)
Structural properties of N-glycosylated Protein
15:50 [F5] GIOACCHINO SCHIFINO (Università di Catanzaro)
Chiral self-organization of meso-tetrakis(4-sulfonatophenyl)porphyrin assisted by molecular rotations
15:55 [F6] GABRIELLA DI GENOVA (Università degli Studi di Perugia)
Theoretical investigation on S(1D) insertion reactions leading to the formation of S-bearing species in space
16:00 Coffee Break
SESSION 6 - Chairperson: CLAUDIO GRECO
16:30 Round Table
Il finanziamento della Ricerca negli anni del PNRR
CARLO ADAMO, ANGELA AGOSTIANO, ANDREA CANESCHI, GIANLUIGI CONSOLI, MARCO MANCINI
17:45 Assemblea Divisionale
SESSION 7 - Awards - Chairperson: ISABELLA DAIDONE
18:30 Announcement of the winners
Roetti Prize
18:35 [A1] FILIPPO LIPPARINI (Università di Pisa)
New Algorithms and Numerical Strategies from Classical Models to Quantum Chemistry
22 SEPTEMBER
SESSION 8 - Chairperson: FEDERICO LAZZARI
9:00 [P6] ADRIANA PIETROPAOLO (Università di Catanzaro)
Atomistic simulations of chiral polymers and low-dimensional perovskites
9:30 [O19] ANNA RANAUDO (Università di Milano-Bicocca)
Guiding competitive binding assays using protein-protein interaction prediction: the affitin-Her2 use case
9:45 [O20] ANNALISA PALLINI (Università degli Studi di Modena e Reggio Emilia)
Aluminosilicate Glasses: Thermal and Mechanical Properties Simulations
10:00 [F7] LUIGI CRISCI (Scuola Normale Superiore)
Toward a black-box computation of accurate rate constants for barrier- less processes: new hints for a challenging problem
10:05 [F8] SERGIO RAMPINO (Università degli Studi di Padova)
The roto-conformational diffusion tensor as a tool to interpret molecular flexibility
10:10 [F9] FRANCESCO FERDINANDO (Summa (Università degli Studi di Salerno)
Electronic Current Densities and Origin-Independent Property Densities Induced by Optical Fields
10:15 Coffee Break
SESSION 9 - Chairperson: ENRICO BODO
10:45 [O21] PIERRAFFAELE BARRETTA (Università della Calabria)
An activatable photosentizer for Photodynamic Therapy: mechanism of NO photo-release and free radical generation
11:00 [O22] GIULIO POLI (Università di Pisa)
An in silico platform for evaluating the potential pathogenic impact of hRPE65 missense mutations
11:15 [O23] ROBERTO PACIOTTI (Università di Chieti-Pescara)
The FMO-GRID based scoring functions to predict the binding energy of ligand-receptor complexes containing metals
SESSION 10 - Prizes and Medals - Chairperson: GIOVANNA FRONZONI
11:30 Announcement of the winners
Best Presentation Award (E4 Computer Engineering), Nordio, Del Re, Scrocco
11:35 [A2] SILVIA ALESSANDRINI (Università di Bologna)
Modelling weak interactions in the gas phase: from non-covalent bond to reactions rates
11:50 [A3] MATTEO CAPONE (Università degli Studi dell’Aquila)
Illuminating PhotosystemII Catalysis: Molecular Insights from QM/MM Simulations
12:05 Concluding remarks
* [P: PLENARY] [O: ORAL] [F: FLASH] [S: SPONSOR] [A: AWARD]
Local Organizing Committee:
VINCENZO BARONE | Scuola Normale Superiore
NICOLA TASINATO | Scuola Normale Superiore
MARCO MENDOLICCHIO | Scuola Normale Superiore
FEDERICO LAZZARI | Scuola Normale Superiore
NICCOLÒ ALBERTINI | Scientific secretary Scuola Normale Superiore
Scientific Committee:
CLAUDIO GRECO | Presidente Università di Milano Bicocca
MARIA CRISTINA MENZIANI | Past-President Università degli Studi di Modena e Reggio Emilia
ENRICO BODO | Università di Roma “La Sapienza”
ISABELLA DAIDONE | Università degli Studi dell’Aquila
GIOVANNA FRONZONI | Università degli Studi di Trieste
GLORIA MAZZONE | Università della Calabria
MARCO MENDOLICCHIO | Scuola Normale Superiore
FABRIZIA NEGRI | Università di Bologna
NADIA REGA | Università degli Studi di Napoli Federico II
MIRCO ZERBETTO | Università degli Studi di Padova