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Qual è la più piccola goccia d'acqua?

Academic Article
Publication Date:
2021
Citation:
Qual è la più piccola goccia d'acqua? / M. Ceotto. - In: RENDICONTI. CLASSE DI SCIENZE MATEMATICHE E NATURALI. - ISSN 2384-986X. - 155:(2021), pp. 1-24. [10.4081/scienze.2021.764]
abstract:
This presentation will bring the reader on a journey across the microscopic world of water clusters. After a brief introduction about molecular spectroscopy, I will show how the semiclassical approximation to quantum molecular dynamics allows for accurate full-dimensional quantum simulations of water cluster vibrational spectra, differently from classical molecular dynamics approaches. I will employ the semiclassical spectroscopy tool to determine the minimal network of surrounding water molecules needed to make the central one display the same vibrational features of liquid water. Remarkably, the minimal surrounding structure eventually responsible for proper solvation is made of just a few water molecules and includes two complete solvation shells.
IRIS type:
01 - Articolo su periodico
List of contributors:
M. Ceotto
Authors of the University:
CEOTTO MICHELE ( author )
Link to information sheet:
https://air.unimi.it/handle/2434/900533
Full Text:
https://air.unimi.it/retrieve/handle/2434/900533/1962031/5_Rendiconti_SCIENZE_ceotto_opt.pdf
https://air.unimi.it/retrieve/handle/2434/900533/2006843/document.pdf
Project:
Divide and Conquer ad initio semiclassical molecular dynamics for spectropic calculations of complex systems (SEMICOMPLEX)
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