Venerdì 23 giugno 2023 - Ore 15:00 - Aula 20
Prof. Hamid R. Shahsavari - Department of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan (Iran)

Heterocyclic thiols and thiolates are specific structural motives that combine soft and hard ends while also possessing rich coordination chemistry according to their diverse modes of action. Metal complexes bearing heterocyclic thiols or their corresponding anions have expanded the research field and drawn more attention with a wide range of applications. We have designed various organoplatinum complexes with different oxidation states, containing several heterocyclic thiolate ligands. These Pt complexes were characterized by means of spectroscopic and analytical methods. The optical properties were measured at different conditions, and, for the rationalization of the results, density functional theory (DFT) studies were carried out. Some of reported organoplatinum complexes could be used for the construction of valuable organic bonds such as C–C.

Venerdì 23 giugno 2023 - Ore 11:00 - Aula Magna
Dipartimento di Chimica e Chimica Industriale

The next event of the series AIMagn Colloquia will focus on New directions in Spintronics and will be held in Pisa on June 23rd 2023, 11.30 am, at the Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Giuseppe Moruzzi 13.

Venerdì 23 giugno 2023 - Ore 10:00 - Aula 24
Dott. Ciro A. Guido - Dipartimento di Scienze ed Innovazione Tecnologica, Università del Piemonte Orientale

The accurate simulation of environment effects in the formation and relaxation of electronic excited states (ES) is still a challenge for theoretical chemistry: from one hand, the time dependent non-equilibrium effects can play a major role for ES properties, from the other, the QM approach used to calculate the excitation can describe in different ways the polarization response of the environment. Recently, the time dependent problem of a solute described by Quantum Chemistry within an environment represented as a polarizable continuum model (PCM) has been reconsidered in terms of the open quantum systems (OQS) theory. This method can be also extended to polarizable QM/MM approaches, due to the similar formalism with continuum models. In this talk I will discuss how using a non-Markovian stochastic Schrödinger equation (SSE) formulation, comprehensive picture of the electronic energies and the coupling between solute and environment electronic dynamics is provided, ranging from the limit where the solute electronic dynamics is much faster than the embedding one to the opposite case. It proves to be a unifying theoretical framework able to describe the delayed solvent response due to the solute charge density reorganization evolving in a time regime, naturally including polarization and dispersion interactions (also paving the way for development of empirical but effective simpler protocols).

Martedì 27 giugno 2023 - Ore 16:00 - Aula 21
Prof. Stefano Casalini - Dipartimento di Scienze Chimiche, Università di Padova

Graphene-related materials (GRMs) have already shown their great potential in many fields (optoelectronics, energy, composites etc.). It will be presented the whole manufacturing process to fabricate reduced graphene oxide liquid-gated transistor. I will show the electronic features of such device and its versatility. Furthermore, I will present a deeper understanding of the device along with a sensing application. A prototype will be shown at the end of the talk.

28|30 June, 2023 - Pisa
Dipartimento di Chimica e Chimica Industriale
  International Conference  

Is a yearly international conference on the frontiers of Chemical Research. It is organized by the Doctoral School in Chemistry and Materials Science (DSCM) and the International Office of the Dipartimento di Chimica e Chimica Industriale (DCCI). CFF2023 will host 7 Plenary Lectures delivered by outstanding scientists from all over the world. Keynote Lectures will be delivered by 3rd year PhD students, enrolled in DSCM. The Best Plenary Lecture will be selected by the PhD students of DSCM and the author will be invited to hold a short course in the next academic year.
download  Official Web Site

Venerdì 7 luglio 2023 - Ore 16:00 - Aula 22
Prof. Marco Caricato, University of Kansas

This contribution presents simulations of the optical rotation of chiral crystals using periodic density functional theory methods. The full Buckingham-Dunn tensor is computed using a periodic formalism for the electric dipole, magnetic dipole, and electric quadrupole integrals. The approach is used on a variety of test systems to investigate the effect of the choice of approximate functional, basis set, and gauge for the multipole operators. The effect of intermolecular interactions is also investigated and compared to the intrinsic optical rotation of chiral molecular units.

Venerdì 7 luglio 2023 - Ore 15:00 - Aula 22
Prof. John Herbert, Ohio State University

Fragment-based quantum chemistry holds the promise to bring high-level ab initio methods to large systems, by exploiting the “short-sightedness” of electronic matter and harnessing the power of distributed computing. In the race to push such methods to exascale computing resources, however, emphasis on accuracy has been lost and the dirty secret in the field is that most existing fragment-based strategies cannot be considered to be accurate approximations to any well-defined supersystem calculation. This talk will examine sources of error and propose a promising solution: the energy-screened many-body expansion, which provides a stable and accurate route to apply correlated wave function methods to large systems. Proof-of-concept calculations (at DFT levels of theory) demonstrate that this approach does converge to a well-defined result, in thermochemical calculations involving enzyme models with 600+ atoms.

Martedì 11 luglio 2023 - Ore 14:30 - Aula 24
Dott. Giuseppe Romano, Massachusetts Institute of Technology (MIT), Cambridge, Boston (USA)

Additive manufacturing enables the fabrication of materials with voxel-level precision. Topology optimization (TopOpt) aims to find optimal material distributions given desired physical properties and under manufacturable constraints. Combining these two techniques allows fast materials development for various applications, ranging from structural materials to optics. After reviewing the main concepts behind TopOpt, such as the adjoint method, I will describe our recent efforts in shape optimization using TopOpt and reverse-mode automatic differentiation (AD). This technique falls under the broader term differentiable programming, a computing approach that enables the differentiation of computer programs by composing a set of predefined rules. Consequentially, it is possible to explore various cost functions and manufacturable constraints quickly. I will showcase a few examples regarding thermal transport, both at the macro- and nano-scales, also including lengthscale constraints and a novel connectivity constraint. Final remarks and future works will conclude the talk.

Mercoledì 12 luglio 2023 - Ore 14:30 - Aula 21
Dott. Ventislav Valev - Centre for Photonics and Photonic Materials, University of Bath, Bath, BA2 7AY, United Kingdom

Chiroptical harmonic scattering (CHS) was predicted in 1979, but an experimental observation of this effect remained elusive for 40 years. A first form of CHS was reported in 2019; it was demonstrated that light scattered at the second-harmonic from Ag nanohelices dispersed in water could reveal the chirality of the nanohelices. Observations in other systems (metal and semiconductor) and at the thirdharmonic quickly followed. In this seminar, I will outline the progress so far (on arguing with referees), will report on the latest results and will present future challenges and opportunities.

Lunedì 4 settembre 2023 - Ore 11:30 - Aula 21
Prof. Mana Toma - Department of Electrical and Electronic Engineering, Tokyo Institute of Technology (Yokohama, Japan)

Over the last years, the development of portable plasmonic biosensors which can be used ‘on-site’ has been an important subject toward their practical applications. The utilization of metal nanostructured arrays which are also referred to as plasmonic metasurfaces provides a way to design the key characteristics of plasmonic biosensors. The coloration from plasmonic metasurfaces is one of their attractive optical properties for biosensor application, as colors are easily detected by eye observation or photographs. The feasibility of sensitive label-free colorimetric biosensing using plasmonic metasurface will open up a way to develop highly sensitive and versatile smartphone-based plasmonic biosensors. In our group, we investigate the unique surface colors of metal nanodome arrays for a colorimetric biosensor application. The metal nanodome arrays consist of polystyrene nano-bead monolayer coated with metal thin films. Although it has a simple structure, it has interesting optical properties and develops various colors depending on the polystyrene particle size, metal species, etc. In this presentation, I will introduce the optical properties of metal nanodome arrays and their performance characteristics in colorimetric biosensors.

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