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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
Mg Alloy Rod Strengthened by Combined Processes of Deformation-Restricted Forging and Extrusion
Mg Alloy Rod Strengthened by Combined Processes of Deformation-Restricted Forging and Extrusion
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Mg Alloy Rod Strengthened by Combined Processes of Deformation-Restricted Forging and Extrusion

Miura, H. ; Oba, Y. ; Watanabe, C. ; Benjanarasuth, T.

MATERIALS TRANSACTIONS, 2024/01/01, Vol.65(1), pp.93-96 [Periódico revisado por pares]

Sendai: The Japan Institute of Metals and Materials

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3
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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4
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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5
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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6
Plotting a future for Amazonian canga vegetation in a campo rupestre context
Plotting a future for Amazonian canga vegetation in a campo rupestre context
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Plotting a future for Amazonian canga vegetation in a campo rupestre context

Zappi, Daniela C ; Moro, Marcelo F ; Walker, Barnaby ; Meagher, Thomas ; Viana, Pedro L ; Mota, Nara F O ; Watanabe, Mauricio T C ; Nic Lughadha, Eimear Cellinese, Nico

PloS one, 2019-08, Vol.14 (8), p.e0219753-e0219753 [Periódico revisado por pares]

United States: Public Library of Science

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7
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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8
Microstructure and Mechanical Properties of the Heterogeneous-Nano Structured Cu–Be System Alloys
Microstructure and Mechanical Properties of the Heterogeneous-Nano Structured Cu–Be System Alloys
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Microstructure and Mechanical Properties of the Heterogeneous-Nano Structured Cu–Be System Alloys

Jiang, H. ; Watanabe, C. ; Miura, H. ; Muramatsu, N.

MATERIALS TRANSACTIONS, 2022/01/01, Vol.63(1), pp.21-26 [Periódico revisado por pares]

Sendai: The Japan Institute of Metals and Materials

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9
Dependences of Grain Size and Strain-Rate on Deformation Behavior of Commercial Purity Titanium Processed by Multi-Directional Forging
Dependences of Grain Size and Strain-Rate on Deformation Behavior of Commercial Purity Titanium Processed by Multi-Directional Forging
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Dependences of Grain Size and Strain-Rate on Deformation Behavior of Commercial Purity Titanium Processed by Multi-Directional Forging

Yamamoto, S. ; Miyajima, Y. ; Watanabe, C. ; Monzen, R. ; Tsuru, T. ; Miura, H.

MATERIALS TRANSACTIONS, 2020/12/01, Vol.61(12), pp.2320-2328 [Periódico revisado por pares]

Sendai: The Japan Institute of Metals and Materials

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10
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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