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10. Computational Materials Science with Materials Studio\(^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,\): Applications in Catalysis

  • M.E. Grillo
  • J.W. Andzelm
  • N. Govind
  • G. Fitzgerald
  • K.B. Stark
Part II Simulation from Nanoscopic Systems to Macroscopic Materials
Part of the Lecture Notes in Physics book series (LNP, volume 642)

Abstract

In this article, developments in the primary ab initio quantum mechanics codes (CASTEP and DMol3) to solve critical problems in materials design and catalysis research are reviewed. A novel, general-purpose internal coordinate optimization scheme in DMol3 for periodic systems will be presented. Applications of this robust optimizer to a full range of solid-state systems will be discussed. Furthermore, the implementation of a transition state confirmation algorithm based on the nudged elastic band method to validate a transition state by connecting it to the proper reactant and product is explained.

Keywords

Transition State Bulk Modulus Reaction Path Robust Optimizer Maleic Anhydride 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Authors and Affiliations

  • M.E. Grillo
    • 1
  • J.W. Andzelm
    • 2
  • N. Govind
    • 2
  • G. Fitzgerald
    • 2
  • K.B. Stark
    • 2
  1. 1.Accelrys GmbH, Inselkammerstr. 1, 82001 UnterhachingGermany
  2. 2.Accelrys Inc, 9685 Scranton Rd, San Diego, CA, 92121USA

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