Computational catalysis

Computational catalysis

by Asthagiri, Aravind Janik, Michael J.

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Title Statements

  • Full title :Computational catalysis / editors, Aravind Asthagiri and Michael J. Janik.

Edition Statements

  • Publication Date:2012.

Publication Statements

The Physical Object

  • Description:1 online resource

Edition Identifiers

  • ISBN:9781849734905, 1849734909
  • oclc:ocn835791566
  • LC Classification:QD505
  • Dewey Decimal:541/.395

Table of Contents

Charge transfer or reactive potentials; Ab initio thermodynamics; First-principles based microkinetic modelling; Adaptive kinetic Monte Carlo; Computational catalyst screening; Enantioselective catalysis; Dynamics of Surface Reactions; Advances in DFT functionals for catalysis; Modelling highly correlated systems in heterogeneous catalysis

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Subjects

Catalyseurs catalyst catalysts Cheminformatics Chemistry -- Data processing Chimio-informatique Quantum & theoretical chemistry Science -- Chemistry

Writers

Asthagiri, Aravind Janik, Michael J.

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