Studies on Bonding, Reactivity, Aromaticity and Toxicity: A Conceptual Density Functional Theory (DFT) Approach - Couverture souple

Roy, Debesh Ranjan

 
9783846587782: Studies on Bonding, Reactivity, Aromaticity and Toxicity: A Conceptual Density Functional Theory (DFT) Approach
Couverture souple
ISBN 10 : 3846587788 ISBN 13 : 9783846587782
Editeur : LAP LAMBERT Academic Publishing, 2012

Synopsis

The book presents a detail study on searching of potential metal cluster motifs, e.g., aluminum, beryllium clusters and their various complex compounds, useful for designing novel nanostructures. The efficacy of such cluster units to be used as possible lead components of molecular electronic devices is also investigated in detail employing a newly proposed reactivity descriptor, viz., nucleo(electro)philic excess. The behavior of DFT based local and global reactivity descriptors around the transition state of various thermochemical reactions are studied in detail. The potential of quantum chemical reactivity descriptors in explaining biological activity of various sex hormones, e.g., testosterone, estrogen etc. and toxicity of a series of aliphatic and aromatic compounds including Polyaromatic hydrocarbons (PAHs) are explored in detail.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

The book presents a detail study on searching of potential metal cluster motifs, e.g., aluminum, beryllium clusters and their various complex compounds, useful for designing novel nanostructures. The efficacy of such cluster units to be used as possible lead components of molecular electronic devices is also investigated in detail employing a newly proposed reactivity descriptor, viz., nucleo(electro)philic excess. The behavior of DFT based local and global reactivity descriptors around the transition state of various thermochemical reactions are studied in detail. The potential of quantum chemical reactivity descriptors in explaining biological activity of various sex hormones, e.g., testosterone, estrogen etc. and toxicity of a series of aliphatic and aromatic compounds including Polyaromatic hydrocarbons (PAHs) are explored in detail.

Biographie de l'auteur

Dr. Roy obtained his Ph.D. (2008) from IIT Kharagpur, India and did his postdoctoral in VCU, USA. He is currently a Lecturer of Physics at S.V. NIT, Surat, India. Dr. Roy’s primary research interest includes developing novel nanomaterials under density functional framework. He has published more than 40 research publications cited over 700 times.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2012
Langue
anglais
ISBN 10 
3846587788
ISBN 13 
9783846587782
Reliure
Broché
Nombre de pages
220
Coordonnées du fabricant
non disponible
Personne responsable
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