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 superatomic clusters including superalkalis and superhalogens. 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 superatomic 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.

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.