An explicit approach to conceptual density functional theory descriptors of arbitrary order
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- 作者：Farnaz Heidar-Zadeha ; b ; c ; Michael Richera ; Stijn Fiasd ; Ramó ; n Alain Miranda-Quintanaa ; e ; Matthew Chana ; b ; c ; Marco Franco-Pé ; reza ; Cristina E. Gonzá ; lez-Espinozaa ; Taewon David Kima ; Caitlin Lanssensa ; b ; Anand H.G. Patela ; Xiaotian Derrick Yanga ; Esteban Vö ; hringer-Martinezf ; Carlos Cá ; rdenasg ; h ; Toon Verstraelenc ; Paul W. Ayersa ; ayers@mcmaster.ca" class="auth_mail" title="E-mail the corresponding author
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：1 September 2016
- 年：2016
- 卷：660
- 期：Complete
- 页码：307-312
- 全文大小：309 K
文摘
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Expressions for all global, local, and nonlocal reactivity indices are given.
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Global hypersoftnesses are written using hyperhardnesses and Bell polynomials.
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Local hypersoftnesses are written using hyperhardnesses and hyperFukui functions.
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Recursive formulations for nonlocal reactivity indicators are given.
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These developments are included Chemtools module of the HORTON program.