Abstract:
Owing to the impressive growth of computational power and of the development of novel computational techniques, including data-driven approaches, nowadays it is possible to simulate the behavior of matter under disparate conditions with unprecedented reliability. In this talk, I will show how modern path integral ab initio molecular dynamics (PI-AIMD) simulations can shed light on one of the simplest – yet intricate – chemical reactions (i.e., proton transfer) fully including the quantum nature of electrons and nuclei [1]. Besides, I will also show how modern Deep Learning techniques can be exploited in conjunction with classical nuclei AIMD and fully quantum PI-AIMD data to simulate the behavior of liquid water and the protolysis phenomenon responsible for the pH with unprecedented accuracy [2]. After the presentation of the catalytic properties held by (external) electric fields in triggering molecular dissociations and proton transfer, I will show how those fields can be tailored to generate either a genuine chemical [1] or a physical response in H-bonded systems [3-5]. In particular, I will show how electric fields can be tuned to induce the electrofreezing phenomenon in bulk water [3] and in liquid ammonia [4] toward novel exotic phases of matter. These field-induced structural and dynamical changes produce important variations of the topology of the H-bond network with crucial impacts in technological apparatus aimed at producing green hydrogen [5]. I will also explore the potential to induce chemical reactivity in otherwise inert systems [6]. Finally, if time allows, I will conclude the talk by presenting a novel experimental technique that allows for measuring nuclear and electronic quantum effects in water [7].
[1] G. Cassone, JPCL 2020, 11, 8983. [2] S. Dasgupta, G. Cassone, F. Paesani, JPCL 2025, 16, 2996. [3] G. Cassone & F. Martelli, Nature Communications 2024, 15, 1856. [4] G. Cassone et al. JPCL 2022, 13, 9889. [5] R. Verduci et al. JACS 2024, 146, 18061. [6] G. Cassone et al. JPCL 2023,
Introduction of speaker:
Prof. Dr. Giuseppe Cassone is a physicist and Senior Researcher at the Institute of Chemical-Physical Processes of the Italian National Research Council (CNR-IPCF) in Messina (Italy), leading the AQUA (Advanced, Quantum and AI simulations of water, materials, and energetics) laboratory. He also serves as a Professor of Computational Chemistry at the University of Messina. He obtained his PhD from Sorbonne Université (Paris, France) and has held research positions in the Czech Republic, the UK (RAL, Oxford), and as a visiting scientist at EPFL (Lausanne, Switzerland), ICTP (Trieste, Italy), and University College Dublin (Ireland). His research focuses on the physics and chemistry of water across different conditions, with particular emphasis on interfacial phenomena, electric ffelds, and charge transfer. He develops and applies advanced simulation techniques, combining ab initio methods with machine learning potentials, to investigate fundamental processes relevant to fundamental science, catalysis, energy, and prebiotic chemistry. Giuseppe has authored around 80 publications in leading international journals, including Science, JACS, Nature Communications, Advanced Materials, and Chemical Science. In parallel to his scientiffc activity, he is also engaged in science communication and journalism, contributing to outreach initiatives on the societal and scientiffc importance of water.
审核：刘有晟、游小清
