Computational Studies (eBook, PDF)

From Molecules to Materials
Redaktion: Srivastava, Ambrish Kumar

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: Taylor & Francis
• Seitenzahl: 292
• Erscheinungstermin: 6. August 2024
• Englisch
• ISBN-13: 9781040099810
• Artikelnr.: 72280007

Autorenporträt

Ambrish Kumar Srivastava is Assistant Professor at the Department of Physics in Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India. He was 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.

Inhaltsangabe

1. DFT-Based Studies on Thermodynamic, Electronic, Optical, and
Spectroscopic Aspects of Liquid Crystals: An Overview 2. Spectroscopic
Signatures of Some Organic Compounds: Theory Meets Experiment 3. Exploring
the Properties of Vincosamide-N-Oxide, a Biologically Active Natural
Compound by Density Functional Theory 4. Drugs, Drug-Biomolecule
Interactions, and Drugs Delivery Systems: Quantum Chemical Approaches 5.
Graphene-Based Nanomaterials (GBNs) and Their Biomedical Applications 6.
Concept and Applications of Biomolecular Simulations 7. Soft Computing
Technique towards the Geometry Optimization of Atomic Clusters 8. 17 Atoms
Magnesium Nanoclusters for Purification of Air-Forming Gases 9. Effect of
Confinement in Bonding and Catalysis 10. Computational Studies on the NLO
Properties of Molecules and Clusters Containing Excess Electrons 11.
Organic Semiconducting Materials in Electronic Devices 12. Hydrogen Storage
Efficiency of Isomeric Cu(I)-Triazine Complexes: In Quest of New Hydrogen
Storage Material 13. Quantum Chemical Study on Pure and Silicon-Doped
Activated Carbon Sheets 14. Quantum Computing in Materials: A Perspective