Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields

Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields

We present a detailed examination of the absorption coefficients in the THz region for different water models using different types of potentials: the non-polarizable SPC/E, the Drude-polarizable SWM4-NDP and OPC3-pol, IPOL-0.13 and the multipole AMOEBA14 water. The primary focus is on understanding...

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Bibliographic Details
Main Authors: Marion Sappl, András Szabadi, Philipp Honegger, Franziska König, Othmar Steinhauser, Christian Schröder
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
terahertz spectroscopy
induced dipoles
computational spectroscopy
water
Online Access:https://www.mdpi.com/1420-3049/30/14/2941
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