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Properties and Functionalization of Graphene - 1st Edition - ISBN: 9780128195147

Properties and Functionalization of Graphene, Volume 21

1st Edition

A Computational Chemistry Approach

Editors: Dinadayalane Tandabany Frank Hagelberg
Paperback ISBN: 9780128195147
Imprint: Elsevier
Published Date: 1st November 2021
Page Count: 400
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Table of Contents

1. Graphene-Based Devices for Nano-Spintronics
2. Protein interaction with two-dimensional carbon materials
3. Structures, Properties and Applications of Nitrogen Doped Graphene
4. Reversible and Irreversible Functionalization of Graphene
5. Molecule-Graphene Binding Energies from Molecular Mechanics
6. Structural and Electronic Properties of Covalently Functionalized Graphene
7. From Classical to Quantum Dynamics of Atomic and Ionic Species Interacting with Graphene and its Analogue
8. From Ground to Excited Electronic State Dynamics of Electron and Ion Irradiated Graphene Nanomaterials
9. Kinks in buckled graphene stressed and unstressed in the longitudinal direction
10. Graphene - Technology and Integration with Semiconductor Electronics


Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields.

Key Features

  • Provides practical insights into the latest computational approaches used in modeling the properties of functionalized graphene
  • Includes detailed methods and step-by-step guidance on key processes that are supported throughout with examples
  • Highlights the electronic properties of functionalized graphene


Computational, Theoretical and Materials chemists; Materials scientists; Electronic and Chemical Engineers; Biochemists; All those interested in Graphene across both industry and academia


No. of pages:
© Elsevier 2022
1st November 2021
Paperback ISBN:

Ratings and Reviews

About the Editors

Dinadayalane Tandabany

Dinadayalane Tandabany has been Associate Professor of Chemistry at Clark Atlanta University, USA, since 2014. After being awarded his Ph.D in Chemistry from Pondicherry University, India, he took up a research position at Jackson State University, USA, where he conducted high performance computational investigations of structures, reactivities, electronic, transport and mechanical properties of carbon based nanomaterials, and taught a number of classes in general and computational chemistry prior to taking up his current role. He has co-authored over 70 papers and 8 book chapters, has been awarded a number of awards for his work, and has presented talks at numerous conferences. In addition, he actively works to help increase the number of underrepresented undergraduate and graduate students in computational chemistry and nanoscience research.

Affiliations and Expertise

Associate Professor, Clark Atlanta University, Atlanta, Georgia, USA

Frank Hagelberg

Frank Hagelberg has been Professor of Physics in the Department of Physics and Astronomy at East Tennessee State University since 2013, where his research focuses on computational materials science. After completing his PhD in physics at the University of Bonn, Germany, he went on to positions at the University of Munich, State University of New York and Jackson State University before joining East Tennessee State University in 2007. He is a member of the American Physical Society, a reviewer for numerous international journals, is a regular contributor to both national and international conferences, has written 2 books and well over 100 peer-reviewed research papers

Affiliations and Expertise

Professor of Physics, East Tennessee State University, Johnson City, Tennessee, USA