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Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

By Jessica Bowles and others at
LogoSorbonne University
Polarizable force fields are an essential component for chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic approximations or perturbative treatments. In this contribution we examine the performance of such an approach for the vibrational spectroscopy of the alanine amino acid, in the gas... Show more
July 24, 2023
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