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Error analysis and applications of a general QM/MM approach

  • Published:2010-12 Issue:2 Volume:50 Page:714-719
  • ISSN:0927-0256
  • Container-title:Computational Materials Science
  • language:en
  • Short-container-title:Computational Materials Science

Author:

Zhao Yi,Wang Chongyu,Peng Qing,Lu Gang

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference43 articles.

1. Handbook of Theoretical and Computational Nanotechnology;Lu,2004

2. QM/MM: what have we learned, where are we, and where do we go from here?

3. P. Sherwood, in: J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantumchemistry, vol. 3, Princeton, 2000, p. 285.

4. Simulating materials failure by using up to one billion atoms and the world's fastest computer: Brittle fracture

5. Hybrid atomistic simulation methods for materials systems

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1. Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study;Physical Review Materials;2023-06-23

2. The application of QM/MM simulations in heterogeneous catalysis;Physical Chemistry Chemical Physics;2023

3. Tailoring α <sub>2</sub>/γ And γ/γ&nbsp;Interfaces in TiAl Alloys Via Segregation: A Multiscale QM/MM Study;SSRN Electronic Journal;2022

4. Hydrogen–vacancy–dislocation interactions inα-Fe;Modelling and Simulation in Materials Science and Engineering;2016-12-23

5. Bond breaking in epoxy systems: A combined QM/MM approach;The Journal of Chemical Physics;2016-06-28
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