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Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators

By Prasanta Bandyopadhyay and Mainak Sadhukhan at
LogoIndian Institute of Technology Kanpur
The Quantum Drude Oscillator (QDO) model is a promising candidate for accurately calculating the van der Waals (vdW) energies. Anisotropic QDO models have recently been used to represent molecular fragments rather than single atoms. While this model promises accurate calculation of vdW energies, there is significant room for improvements such... Show more
August 2, 2022
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