A Many-Body, Fully Polarizable Approach to QM/MM Simulations.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00932
Abstract: We present a new development in quantum mechanics/molecular mechanics (QM/MM) methods by replacing conventional MM models with data-driven many-body (MB) representations rigorously derived from high-level QM calculations. The new QM/MM approach builds on top of… read more here.
Keywords: many body; fully polarizable; approach; body fully ... See more keywords
On the Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00574
Abstract: The fully polarizable QM/MM approach based on Fluctuating charges and Fluctuating dipoles, named QM/FQFμ (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra… read more here.
Keywords: calculation spectra; fully polarizable; based fluctuating; fluctuating charges ... See more keywords