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cond-mat.mtrl-sci2024
Can it be detected? A computational protocol for evaluating MOF-metal oxide chemiresistive sensors for early disease detection
Maryam Nurhuda, Ken-ichi Otake, Susumu Kitagawa +1
Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal-organic framework (MOF)-…
cond-mat.mtrl-sci2024
Fast generation of quantum dynamics data using a GPU implementation of the time-dependent Schrodinger equation
Rei Nagaya, Haruki Omatsu, Daniel M. Packwood
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integ…