Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
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Published By Springer Berlin Heidelberg

9783642327490, 9783642327506

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The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_4 ◽

2012 ◽

pp. 119-141 ◽

Author(s):

Mauro Causà ◽

Maddalena D’Amore ◽

Carmine Garzillo ◽

Francesco Gentile ◽

Andreas Savin

Keyword(s):

Inorganic Chemistry ◽

Maximum Probability ◽

Analysis Techniques

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Density Functional Theory and Molecular Interactions: Dispersion Interactions

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_2 ◽

2012 ◽

pp. 65-96 ◽

Author(s):

Eugene S. Kryachko

Keyword(s):

Density Functional Theory ◽

Molecular Interactions ◽

Density Functional ◽

Dispersion Interactions ◽

Functional Theory

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DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_6 ◽

2012 ◽

pp. 181-231 ◽

Author(s):

Mihai V. Putz ◽

Ana-Maria Putz

Keyword(s):

Biological Activity ◽

Chemical Reactivity

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Recent Progress in Density Functional Methodology for Biomolecular Modeling

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_1 ◽

2012 ◽

pp. 1-64 ◽

Author(s):

Dennis R. Salahub ◽

Aurélien de la Lande ◽

Annick Goursot ◽

Rui Zhang ◽

Yue Zhang

Keyword(s):

Density Functional ◽

Recent Progress ◽

Biomolecular Modeling

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Redox Activation of Small Molecules at Biological Metal Centers

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_3 ◽

2012 ◽

pp. 97-117 ◽

Author(s):

Radu Silaghi-Dumitrescu

Keyword(s):

Small Molecules ◽

Metal Centers ◽

Redox Activation

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Biological Activity and Toxicity: A Conceptual DFT Approach

Structure and Bonding - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry ◽

10.1007/978-3-642-32750-6_5 ◽

2012 ◽

pp. 143-179 ◽

Author(s):

Arindam Chakraborty ◽

Sudip Pan ◽

Pratim K. Chattaraj

Keyword(s):

Biological Activity ◽

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