S. De

activity

20112022

most citedIntegrating Machine Learning and Multiscale Modeling: Perspectives, Challenges, and Opportunities in the Biological, Biomedical, and Behavioral Sciences

645 citations · 1.2k across the 8 of their papers we have counts for

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Showing 2014Show all

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cond-mat.mtrl-sci2014

A first-principles investigation of the equation of states and molecular "weak spots" of $β$ -cyclotetramethylene tetranitramine (HMX)

Qing Peng, Suvranu De

We investigate the equation of states of the $β$ -polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation base…

A first-principles investigation of the equation of states and molecular "weak spots" of β-cyclotetramethylene tetranitramine (HMX)

A first-principles investigation of the equation of states and molecular "weak spots" of $β$ -cyclotetramethylene tetranitramine (HMX)