Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method

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Taiji Nakamura

Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan
Tomoko Yokaichiya

Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan
Dmitri G. Fedorov

Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan

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The Journal of Physical Chemistry A

The Journal of Physical Chemistry A 126 (6), 957-969, 2022-01-26

American Chemical Society (ACS)