September 4th at 11:00 am – Aula 24 – Polo Universitario di San Miniato
(Online: https://meet.google.com/kpy-vvok-dci)
Towards a Realistic Modeling of Complex Systems: a Multiscale Perspective
Tommaso Giovannini – Department of Physics, University of Rome Tor Vergata, Rome, Italy – tommaso.giovannini@uniroma2.it
Abstract
The theoretical description of large molecular systems in the condensed phase at a high level of accuracy is particularly challenging, due to the large number of degrees of freedom (both electronic and nuclear) that must be properly accounted for. Such a chemical complexity typically arises in molecular systems in solution or interacting with a biological matrix, and it is even more pronounced when they are adsorbed on metal nanostructures supporting plasmon excitations – the physical mechanism underlying surface-enhanced spectroscopies, such as Surface-Enhanced Raman Scattering (SERS). From a theoretical perspective, these systems can be addressed within a unified framework based on the partitioning of the total system into smaller, interacting subsystems, with specific focus on the target molecular system of interest, leading to the so-called focused models [1-3].
In this talk, I will present and discuss the recent developments in focused methods rooted in multiscale quantum mechanical (QM)/classical methodologies specifically designed to accurately describe complex molecular systems interacting with an external environment [3-5]. Various applications, ranging from chromophores in solution [3] or embedded in a biological matrix [4] to molecular systems interacting with plasmonic substrates [5], will be discussed to illustrate the reliability and robustness of the approaches, also through direct comparison with experimental data [3-9]. Finally, I will outline some future perspectives on emerging complex phenomena that call for novel theoretical approaches.
The course is valid for the acquisition of credits as part of the doctoral programmes in Chemical and Pharmaceutical Sciences
17:55 – 18:40: Prof. Klaus Kümmerer - University of Lüneburg (Germany): On the Path from Green Chemistry and Pharmacy to Sustainable Chemistry and Pharmacy
Per motivi organizzativi, la presenza dei dottorandi che vogliono partecipare deve essere comunicata per mail alla Dr.ssa Giuseppina Truglio E mail giuseppina.truglio@unisi.it
June 16, 2025 – Sala Bracci, Certosa di Pontignano
Seminar Program:
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17:00 – 17:45: Dr. John C. Warner – Beyond Benign (USA): Noncovalent Derivatization: Improving Performance AND Sustainability through Green Chemistry
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17:55 – 18:40: Prof. Klaus Kümmerer – University of Lüneburg (Germany): On the Path from Green Chemistry and Pharmacy to Sustainable Chemistry and Pharmacy
For organizational purposes, PhD students who wish to attend must confirm their participation by email to Dr. Giuseppina Truglio at: giuseppina.truglio@unisi.it
Dottorato di Ricerca in Chemical and Pharmaceutical Sciences
Seminario
Harnessing the Weirdness of Water and Deep Eutectic Solvents for a Sustainable Future and Reaction Discovery
Prof. Vito Capriati
Dipartimento di Farmacia–Scienze del Farmaco
Università di Bari "Aldo Moro" Bari
16 Maggio 2025, ore 11:00
Aula 14 Polo Didattico di San Miniato
Via A. Moro 2, Siena
Il seminario fa parte dell’attività didattica del Dottorato di Ricerca in Chemical and Pharmaceutical Sciences
The seminar is part of the teaching activities of the PhD in Chemical and Pharmaceutical Sciences
Dottorato di Ricerca in Chemical and Pharmaceutical Sciences
Seminario
The Pincer Ligand Platform Beyond Classical Coordination Patterns
Dr. Matthias Vogt
Martin-Luther-Universität Halle-Wittenberg
Institut für Chemie , Anorganische Chemie -
Halle(Saale)
15 Maggio 2025, ore 15:00
Aula 14 Polo Didattico di San Miniato
Via A. Moro 2, Siena
Il seminario fa parte dell’attività didattica del Dottorato di Ricerca inChemical and Pharmaceutical Sciences
The seminar is part of the teaching activities of the PhD in Chemical and Pharmaceutical Sciences
Wednesday, September 4, 2024 12 pm room 13 San Miniato Scientific Center
Dr. Marc Hamilton Garner will give a seminar titled "Excited-State Hund’s Rule Violations in Polycyclic Non-Alternant Hydrocarbons".
The seminar is part of the PhD School in Chemical and Pharmaceutical Sciences activities.
Lecture of Prof. Stefano Forli, Scripps Research Monday, the 20th of May 2024, 3p.m. Aula 25 Istituti Biologici San Miniato
Wednesday, March 21, 2024, 03:00pm – room 23 of the San Miniato Scientific Center
Lecturer: Dr. Samuele Giannini, CNR ICCOM, Pisa
The seminar is valid for the acquisition of credits as part of the doctoral programme.
Tuesday, March 12, 2024, 12pm – room 22 of the San Miniato Scientific Center
Prof. Eugene A. Katz - Swiss Institute for Dryland Environmental and Energy Research, The Jacob Blaustein Institutes for Desert Research, Ben-Gurion University of the Negev, Israel
will hold a seminar entitled:
“THE THIRD PEROVSKITE REVOLUTION: WHY, WHAT AND WHY NOT YET?”
The seminars are valid for the acquisition of teaching credits as part of the PhD course
Monday, March 11 2024, 9:30-12:30 and 14:30-17:00 – room 1 of the San Miniato Scientific Center
The aim of the present symposium is to provide insights into the rich and diverse rodopsine-based photoreceptors world. A series of presentations spanning from spectroscopy to computational studies will give an integrated perspective of the state of the art and future application of this versatile class of light-responsive proteins.