Quantum Chemical and Molecular Dynamics Simulations for Beginners [Hardcover]

This book provides an in-depth exploration of the dynamic field of computational chemistry. Spanning seven meticulously crafted chapters, it begins by laying a solid foundation in quantum chemistry and electronic structure theory, introducing essential tools and software that underpin computational chemistry calculations.

1. Introduction to Gaussian and GaussView Package, Geometry Optimization, and Frequency Analysis 2. Natural Bonding Orbital and Frontier Molecular Orbital Analysis 3. Theory of Hydrogen Bonding 4. QM/MM Methods for Solvent Studies 5. Transition State Analysis 6. Introduction to Molecular Dynamics Simulation 7. Case Study of Molecular Dynamics Simulation

Dhirendra Kumar Mishra earned a Doctorate in Chemical Engineering from the Indian Institute of Technology, Guwahati, Assam, India. During his doctoral studies, he specifically concentrated on the integration of ionic liquids and eutectic solvents in the field of hydrogen storage as a catalytic solvent. His study involved utilizing experimental and computational chemistry simulations to comprehend and improve the effectiveness of ionic liquids and eutectic mixtures for practical usage. His research interests span multiple areas, including computational chemistry for energy-related applications, green and sustainable solvents, hydrogen storage, and nanofluids for thermal applications. He is currently a postdoctoral fellow at the Joint BioEnergy Institute, affiliated with Sandia National Laboratories, where his research focuses on improving the process of catalytic lignin depolymerization using solvents and heterogeneous catalysts through experimental and computational approaches. He has published more than ten research papers in journals with high impact factors, including Chemical Reviews, ACS Sustainable Chemistry and Engineering, Journal of Physical Chemistry A,