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Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations
Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations
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Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations

Watanabe, Hiroshi C ; Cui, Qiang

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.3917-3928 [Periódico revisado por pares]

United States: American Chemical Society

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2
Electron transfer pathways in a multiheme cytochrome MtrF
Electron transfer pathways in a multiheme cytochrome MtrF
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Electron transfer pathways in a multiheme cytochrome MtrF

Watanabe, Hiroshi C. ; Yamashita, Yuki ; Ishikita, Hiroshi

Proceedings of the National Academy of Sciences - PNAS, 2017-03, Vol.114 (11), p.2916-2921 [Periódico revisado por pares]

United States: National Academy of Sciences

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3
Proton transfer in bulk water using the full adaptive QM/MM method: integration of solute- and solvent-adaptive approaches
Proton transfer in bulk water using the full adaptive QM/MM method: integration of solute- and solvent-adaptive approaches
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Proton transfer in bulk water using the full adaptive QM/MM method: integration of solute- and solvent-adaptive approaches

Watanabe, Hiroshi C ; Yamada, Masayuki ; Suzuki, Yohichi

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8344-836 [Periódico revisado por pares]

England: Royal Society of Chemistry

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4
Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method
Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method
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Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method

Watanabe, Hiroshi C

Molecules (Basel, Switzerland), 2018-07, Vol.23 (8), p.1882 [Periódico revisado por pares]

Switzerland: MDPI AG

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5
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
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Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

Gao, Qi ; Jones, Gavin O. ; Motta, Mario ; Sugawara, Michihiko ; Watanabe, Hiroshi C. ; Kobayashi, Takao ; Watanabe, Eriko ; Ohnishi, Yu-ya ; Nakamura, Hajime ; Yamamoto, Naoki

npj computational materials, 2021-05, Vol.7 (1), p.1-9, Article 70 [Periódico revisado por pares]

London: Nature Publishing Group

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6
Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
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Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method

Watanabe, Hiroshi C ; Kubař, Tomáš ; Elstner, Marcus

Journal of chemical theory and computation, 2014-10, Vol.10 (10), p.4242-4252 [Periódico revisado por pares]

United States: American Chemical Society

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7
GMAP: a genomic mapping and alignment program for mRNA and EST sequences
GMAP: a genomic mapping and alignment program for mRNA and EST sequences
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GMAP: a genomic mapping and alignment program for mRNA and EST sequences

Wu, Thomas D. ; Watanabe, Colin K.

Bioinformatics, 2005-05, Vol.21 (9), p.1859-1875 [Periódico revisado por pares]

Oxford: Oxford University Press

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8
Post-Hartree–Fock method in quantum chemistry for quantum computer
Post-Hartree–Fock method in quantum chemistry for quantum computer
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Post-Hartree–Fock method in quantum chemistry for quantum computer

Shikano, Yutaka ; Watanabe, Hiroshi C. ; Nakanishi, Ken M. ; Ohnishi, Yu-ya

The European physical journal. ST, Special topics, 2021-06, Vol.230 (4), p.1037-1051 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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9
An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent
An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent
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An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent

Watanabe, Hiroshi C ; Banno, Misa ; Sakurai, Minoru

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (10), p.7318-7333 [Periódico revisado por pares]

England

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10
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant
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Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

Guo, Yanan ; Beyle, Franziska E ; Bold, Beatrix M ; Watanabe, Hiroshi C ; Koslowski, Axel ; Thiel, Walter ; Hegemann, Peter ; Marazzi, Marco ; Elstner, Marcus

Chemical science (Cambridge), 2016-01, Vol.7 (6), p.3879-3891 [Periódico revisado por pares]

England

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