26 citations · 33 across the 4 of their papers we have counts for
4 papers
Machine learning the non-radiative decay modes in photochemical processes
Debarshi Banerjee, Gonzalo Díaz Mirón, Alex Rodriguez +1
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic tra…
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte Solutions
Giulia Sormani, Alex Rodriguez, Ali Hassanali
Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias.…
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan +14
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 b…
Beyond Local Structures In Critical Supercooled Water Through Unsupervised Learning
Edward Danquah Donkor, Adu Offei-Danso, Alex Rodriguez +2
The presence of a second critical point in water has been a topic of intense investigation for the last few decades. The molecular origins underlying this phenomenon are typically…