2 papers
cond-mat.mtrl-sci2024
High-throughput computational screening of small, eco-friendly, molecular crystals for sustainable piezoelectric materials
Shubham Vishnoi, Geetu Kumari, Robert Guest +2
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-stat…
physics.bio-ph2021
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer
Padmabati Mondal, Pierre-André Cazade, Akshaya K. Das +2
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, inc…