YOUNG RESEARCHERS MEET MOLECULAR SPECTROSCOPY
Italia
SCIENTIFIC COMMITTEE
Julien Bloino - Scuola Normale Superiore
Walther Caminati - University of Bologna
Jens-Uwe Grabow - Leibniz University Hannover
Cristina Puzzarini - University of Bologna
Sergio Rampino - Scuola Normale Superiore
Lorenzo Spada - Scuola Normale Superiore
Nicola Tasinato - Scuola Normale Superiore
ORGANIZING COMMITTEE
Cristina Puzzarini - University of Bologna
Lorenzo Spada - Scuola Normale Superiore
Nicola Tasinato - Scuola Normale Superiore
LOCAL ORGANIZING COMMITTEE
Jacopo Baldini - Scuola Normale Superiore
Monica Sanna - Scuola Normale Superiore
Lorenzo Spada - Scuola Normale Superiore
Nicola Tasinato - Scuola Normale Superiore
INVITED SPEAKERS
Alberto Baiardi - ETH Zurich
Luca Evangelisti - University of Bologna
Iker León - University of Valladolid
Daniele Licari - Istituto Italiano di Tecnologia
Vincent Liégeois - University of Namur
Christian Merten - Ruhr-University Bochum
Ha Vinh Lam Nguyen - LISA - Paris
Alfonso Pedone - University of Modena and Reggio Emilia
The goal of this conference is to provide a platform to exchange ideas and promote collaborations within the community of young computational and experimental researchers (especially PhD students, Post-Docs, Assistant Professors) who have already provided significant contributions to the broad field of molecular spectroscopy.
This event is especially intended for the next generation of spectroscopists who are the “future” in using, developing and advancing the new tools and instruments becoming available nowadays thanks to new technological advancements (cutting-edge experimental spectroscopic instruments, state-of-the-art computational techniques, new-frontier land-based, air- and space-borne telescopes, intelligent data analysis).
Young researchers meet molecular spectroscopy could be organized thanks to the financial support of Scuola Normale Superiore
Programme
4 APRIL 2019
08:50 Registration and Welcome
09:25 Opening
SESSION I
Session chair, Julien Bloino
09:30 Christian Merten, Ruhr-University Bochum
Matrix-isolation VCD spectroscopy: Towards the characterization of chiral reactive intermediates
10:00 Qin Yang, Scuola Normale Superiore
Theoretical Investigations of the Optical Properties of Helicene-Iridium Complexes
10:20 Marco Fusè, Scuola Normale Superiore
Chiral properties of transition metal complexes: computational approaches
10:40 Martin Pižl, Czech Academy of Sciences
Time-resolved vibrational spectra of Ru and Re diimine complexes: Anharmonic calculations
11:00 Coffee Break
SESSION II
Session chair, Nicola Tasinato
11:20 Vincent Liégeois, University of Namur
New tools to unravel the vibrational signatures of molecules - Application to Raman optical activity and to sum-frequency generation signatures
11:50 Fucsia Crea, Freie Universität Berlin
Photo-activation of mechanosensitive ion channels
12:10 Mattia Saita, Freie Universität Berlin
Giving shape to protonated water clusters in membrane proteins with polarized FTIR
12:30 Sandra Mónica Vieira Pinto, Scuola Normale Superiore
In silico Infrared Spectroscopy of Protein Side Chains
12:50 Lunch
14:20 Marco Mendolicchio, Scuola Normale Superiore
Anharmonic vibrational treatment of linear, symmetric and asymmetric molecules
SESSION III
Session chair, Walther Caminati
14:40 Luca Evangelisti, University of Bologna
Challenges in Microwave Spectroscopy
15:10 Thuy Nguyen, LISA - Paris
Microwave spectroscopic and quantum chemical investigations on 2-methylpyrrole
15:30 Silvia Alessandrini, Scuola Normale Superiore
Benchmark of quantum-chemical computations for molecules containing second-row atoms
15:50 Ha Vinh Lam Nguyen, LISA - Paris
Understanding (Coupled) large amplitude motions: The interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
16:20 Marie-Luise Hebestreit, Heinrich-Heine-University - Düsseldorf
Position dependent study on 3-, 4-, and 5-Cyanoindole via high resolution laser induced Stark spectroscopy
16:40 Coffee Break
SESSION IV
Session chair, Sergio Rampino
17:00 Daniele Licari, Istituto Italiano di Tecnologia
Latest developments in VMS Draw
17:30 Surajit Nandi, Scuola Normale Superiore
A Modern-Fortran Program for Chemical Kinetics on top of Anharmonic Vibrational Calculations
17:50 Jacopo Lupi, Scuola Normale Superiore
Quantum mechanical strategies for reactivity and kinetics of atmospheric reaction pathways
18:10 Balasubramanian Chandramouli, Scuola Normale Superiore
5 APRIL 2019
SESSION V
Session chair, Jens-Uwe Grabow
9:00 Alberto Baiardi, ETH Zurich
Efficient quantum dynamics with the Time-Dependent Density Matrix Renormalization Group
9:30 Matthew Turner, University of Warwick
Indentifying Secondary Species in Solution: A Combined Experimental and Theoretical Approach
9:50 Iker León, University of Valladolid
Molecular Spectroscopy: A Collaborative Effort
10:20 Dragos Lucian Isac, Petru Poni Institute of Macromolecular Chemistry - Iasi
Computational determination of the charge transfer excited state in azobenzene maleimide derivatives
10:40 Sara Del Galdo, Scuola Normale Superiore
An effective integration of variational and perturbative QM/MM approaches for computing UV-Vis spectra in condensed phases
11:00 Coffee Break
SESSION VI
Session chair, Lorenzo Spada
11:20 Alfonso Pedone, University of Modena and Reggio Emilia
Computational solid-state NMR spectroscopy as a tool for the structure determination of oxide glasses and assessment of classical Force-Fields
11:50 Federica Rossi, University of Torino
The accurate 1H-14 N distance measurement by phase-modulated RESPDOR at ultra-fast MAS
12:10 Simone Bordignon, University of Torino
2D solid-state NMR experiments to characterize the hydrogen bond network in pharmaceutical cocrystals
12:30 Silvia Hristova, Bulgarian Academy of Sciences
β-diketones based rotary switches: molecular spectroscopy and computational chemistry playing together
12:50 Closing and lunch