Browsing OU - Faculty and Staff Publications by Author "Pan, Xaoliang"
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Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
Pan, Xaoliang; Rosta, Edina; Shao, Yihan (2018-09-29)In QM/MM calculations, it is essential to handle electrostatic interactions between the QM and MM subsystems accurately and efficiently. To achieve maximal efficiency, it is convenient to adopt a hybrid scheme, where the ...