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Theoretical and Computational Chemistry

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adaptive QM/MM

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2 results in Keywords: adaptive QM/MM

Theoretical and Computational Chemistry

Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods

Hiroshi C. Watanabe, Qiang Cui

Version 2 posted 25 March 2019

814

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Theoretical and Computational Chemistry

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

Hiroshi C. Watanabe, Masayuki Yamada, Yohichi Suzuki

Version 3 posted 31 December 2020

782

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