1st Edition
Computational Studies From Molecules to Materials
The book covers a diverse range of topics based on computational studies including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules including biologically relevant molecules and liquid crystals and various aspects of super atomic clusters including super alkalis and super halogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase.
Features:
- Includes first principle methods, density functional theory as well as molecular dynamics simulations.
- Explores quantum chemical studies on several molecules.
- Gives readers an overview of the power of computation.
- Discusses super atomic clusters, superalkalis, and superhalogens.
- Covers themes from molecules, clusters, materials as well as biophysical systems.
This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Chapter 1. DFT Based Studies on Thermodynamic, Electronic, Optical and Spectroscopic Aspects of Liquid Crystals: An Overview
Dipendra Sharma, Gargi Tiwari, Abhishek Kumar, Neeraj Misra, Sugriva Nath Tiwari
Chapter 2. Spectroscopic signatures of some organic compounds: Theory Meets experiment
Abhishek Kumar, Ambrish Kumar Srivastava, Ratnesh Kumar, Neeraj Misra
Chapter 3. Exploring the Properties of Vincosamide-N-Oxide, a Biologically Active Natural Compound by Density Functional Theory
Ashok Kumar Mishra, Satya Prakash Tewari
Chapter 4. Drugs, Drug-Biomolecule Interactions and Drugs Delivery Systems: Quantum Chemical Approaches
Soni Mishra and Abhishek Kumar Mishra
Chapter 5. Graphene-Based Nanomaterials (GBNs) and its Biomedical Applications
Ruby Srivastava, Sravani Joshi
Chapter 6. Concept and Applications of Biomolecular Simulations
Vandana Kardam and Kshatresh Dutta Dubey
Chapter 7. A Soft Computing Technique towards the Geometry Optimization of Atomic Clusters
Ranita Pal, Bhrigu Chakraborty and Pratim Kumar Chattaraj
Chapter 8. 17-atoms Magnesium nanoclusters for purification of air-forming gases
Sara Ahmadi, Mahmood Reza Dehghan
Chapter 9. Effect of confinement in bonding and catalysis
Ruchi Jha, Ranita Pal and Pratim Kumar Chattaraj
Chapter 10. Computational studies on the NLO properties of molecules and clusters containing excess electrons
Wei-Ming Sun
Chapter 11. Organic Semiconducting Materials in Electronic Devices
Shamoon Ahmad Siddiqui, Ankit Kargeti, Tabish Rasheed
Chapter 12. Hydrogen Storage Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen Storage Material
Abhishek Bag, Mrinal Kanti Dash, Santanab Giri, Gobinda Chandra De, Gourisankar Roymahapatra
Chapter 13. Quantum Chemical Study on Pure and Silicon-Doped Activated Carbon Sheets
Ratnesh Kumar, Abhishek Kumar, Ambrish Kumar Srivastava, Neeraj Misra
Chapter 14. Quantum Computing in Materials: A Perspective
Ruby Srivastava, Sravani Joshi
Biography
Ambrish Kumar Srivastava is an Assistant Professor at the Department of Physics in Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India. He was a Junior Research Fellow (with All India Rank 18) and Senior Research Fellow of the Council of Scientific and Industrial Research (CSIR), India. He earned his Ph.D. on the topic entitled “Computational Studies on Biologically Active Molecules and Small Clusters: DFT and TDDFT Approaches” from the University of Lucknow, India, and subsequently, worked as a National Postdoctoral Fellow of the Science & Engineering Research Board (SERB) at D.D.U. Gorakhpur University. He has published over 120 research papers in various journals of international repute with an h-index of 23 and a citation index of 1700. In addition, he has authored/edited 3 books and 3 more books are currently in press. He is an active reviewer for various leading journals and reviewed more than 40 research papers so far. He is an Associate Editor of Frontiers in Physics for the section Physical Chemistry and Chemical Physics and also serves on the Editorial Board of a few journals. He is a member of various scientific societies and organizations including the American Chemical Society, Royal Society of Chemistry, Indian Chemical Society, Materials Research Society of India, etc. He has recently received the prestigious NASI-Young Scientist Platinum Jubilee Award – 2022 from the National Academy of Sciences, India. His broad research interests include Superatomic Clusters, Computational Materials Science, and Biophysics.
