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Heterogeneous catalysis: Looking forward with molecular simulation

Publication ,  Journal Article
Andzelm, JW; Alvarado-Swaisgood, AE; Axe, FU; Doyle, MW; Fitzgerald, G; Freeman, CM; Gorman, AM; Hill, JR; Kölmel, CM; Levine, SM; Saxe, PW ...
Published in: Catalysis Today
May 12, 1999

Some of the areas in which we anticipate, over the next five years, notable advances in the application of molecular simulation to problems in heterogeneous catalysis are considered, in the context of recent progress to date. The areas specifically addressed are: • expanding access to methods, • quantitative structure-property relationships, • building structural models to focus or pre-screen experiments, • confidence in predicting local and extended structure • reaction mechanisms, barriers and kinetics, and • data for chemical process simulations. In each of these areas, we indicate why we consider the topic significant, provide reference to topical work and suggest opportunities for future developments. © 1999 Elsevier Science B.V. All rights reserved.

Duke Scholars

Published In

Catalysis Today

DOI

ISSN

0920-5861

Publication Date

May 12, 1999

Volume

50

Issue

3-4

Start / End Page

451 / 477

Related Subject Headings

  • Physical Chemistry
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

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ICMJE
MLA
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Andzelm, J. W., Alvarado-Swaisgood, A. E., Axe, F. U., Doyle, M. W., Fitzgerald, G., Freeman, C. M., … Newsam, J. M. (1999). Heterogeneous catalysis: Looking forward with molecular simulation. Catalysis Today, 50(3–4), 451–477. https://doi.org/10.1016/S0920-5861(98)00482-9
Andzelm, J. W., A. E. Alvarado-Swaisgood, F. U. Axe, M. W. Doyle, G. Fitzgerald, C. M. Freeman, A. M. Gorman, et al. “Heterogeneous catalysis: Looking forward with molecular simulation.” Catalysis Today 50, no. 3–4 (May 12, 1999): 451–77. https://doi.org/10.1016/S0920-5861(98)00482-9.
Andzelm JW, Alvarado-Swaisgood AE, Axe FU, Doyle MW, Fitzgerald G, Freeman CM, et al. Heterogeneous catalysis: Looking forward with molecular simulation. Catalysis Today. 1999 May 12;50(3–4):451–77.
Andzelm, J. W., et al. “Heterogeneous catalysis: Looking forward with molecular simulation.” Catalysis Today, vol. 50, no. 3–4, May 1999, pp. 451–77. Scopus, doi:10.1016/S0920-5861(98)00482-9.
Andzelm JW, Alvarado-Swaisgood AE, Axe FU, Doyle MW, Fitzgerald G, Freeman CM, Gorman AM, Hill JR, Kölmel CM, Levine SM, Saxe PW, Stark K, Subramanian L, Van Daelen MA, Wimmer E, Newsam JM. Heterogeneous catalysis: Looking forward with molecular simulation. Catalysis Today. 1999 May 12;50(3–4):451–477.
Journal cover image

Published In

Catalysis Today

DOI

ISSN

0920-5861

Publication Date

May 12, 1999

Volume

50

Issue

3-4

Start / End Page

451 / 477

Related Subject Headings

  • Physical Chemistry
  • 09 Engineering
  • 03 Chemical Sciences