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arXiv · 2403.06236

Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches

Debarshi Banerjee·Khatereh Azizi·Colin K. Egan·Edward Danquah Donkor·Cesare Malosso·Solana Di Pino·Gonzalo Diaz Miron·Martina Stella·Giulia Sormani·Germaine Neza Hozana·Marta Monti·Uriel N. Morzan·Alex Rodriguez·Giuseppe Cassone·Asja Jelic·Damian Scherlis·Ali Hassanali
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Abstract

The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches to develop more accurate potentials for water as well as to characterize its complexity in chemical and biological contexts. We highlight the progress, giving a historical context, on the path to the development of many-body and reactive potentials to model aqueous chemistry, including the role of machine learning strategies. We focus specifically on conceptual and methodological challenges along the way in performing simulations that seek to tackle problems in modeling the chemistry of aqueous solutions. In conclusion, we summarize our perspectives on the use and integration of advanced data-science techniques to provide chemical insights in physical chemistry and how this will influence computer simulations of aqueous systems in the future.

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Debarshi Banerjee, Khatereh Azizi, Colin K. Egan, Edward Danquah Donkor, Cesare Malosso, Solana Di Pino, Gonzalo Diaz Miron, Martina Stella, Giulia Sormani, Germaine Neza Hozana, Marta Monti, Uriel N. Morzan, Alex Rodriguez, Giuseppe Cassone, Asja Jelic, Damian Scherlis, Ali Hassanali. 2024-03-10. Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches. https://doi.org/10.1063/5.0207567

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