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Ab initio quantum chemistry methods / Ab initio / Hartree–Fock method / Force field / Møller–Plesset perturbation theory / Ozone / Molecular dynamics / Crystal / Chemistry / Computational chemistry / Theoretical chemistry


Halogenated Hydrocarbons and Halomethanediols: A Study of the Atmospheric Implications of Proposed Replacements for Chlorofluorocarbons (CFCs) Mónica Martínez-Avilés
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Document Date: 2007-08-01 17:38:51


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File Size: 1,04 MB

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Method Molecular Mechanics SemiEmpirical Ab / /

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methods •medium-sized systems / •systems / •systems involving electronic transitions •computationally expensive •small systems / point energy calculations / parameters •large systems / chemical and physical nature / energy / /

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Mónica Martínez-Avilés Global Research Environmental Fellowship Fellow Department of Chemistry Purdue University Atmospheric Layers / /

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Mónica Martínez-Avilés / /

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MP / /

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