Book icon with persian name of Pubnito
  • Store
  • Library
  • Your Cart


    Total Items:0

    View Cart

    DFT Based Studies on Bioactive Molecules

    DFT Based Studies on Bioactive Molecules

    Ambrish Kumar SrivastavaNeeraj Misra

    This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features:· basic introduction of density functional theory· practical introduction to Gaussian program· interpretation of input and output files· explanation of calculated parameters· examples of several bioactive molecules (syenthetic and natural)· correlation between theory and experiments· exploration of the hydrogen bonds· appendix covering Gaussian outputs for methane· beginner friendly text· references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models. This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Key Features:· basic introduction of density functional theory· practical introduction to Gaussian program· interpretation of input and output files· explanation of calculated parameters· examples of several bioactive molecules (syenthetic and natural)· correlation between theory and experiments· exploration of the hydrogen bonds· appendix covering Gaussian outputs for methane· beginner friendly text· references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models.

    Book Format

    Book License

    $ 79.00

    Reviews

    Rating Snapshot

    Select a row below to filter reviews.

    0

    0

    0

    0

    0

    0

    Overall

    Average Customer Ratings

    Review for this Book

    Share your thoughts with other readers

    More Information

    Description of DFT Based Studies on Bioactive Molecules

    This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise

    Additional Information

    Vendor

    Publish Date

    2021 Aug 13

    Authors
    Ambrish Kumar SrivastavaNeeraj Misra

    ISBN

    9789814998369

    About the authors

    Ambrish Kumar Srivastava
    Ambrish Kumar Srivastava
    Ambrish Kumar Srivastava
    Neeraj Misra
    Neeraj Misra
    Neeraj Misra

    Table of content

    logo

    English

    Powered by PUBNiTO | © 2024 Notion Wave Inc.