Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics

ISBN-13: 9780367380311 / Angielski / Miękka / 2019 / 350 str.

Swapan Kumar Ghosh; Pratim Kumar Chattaraj

Opis

Offering chapters written by experts in their fields, this book focuses on the statistical treatment of assemblies of atoms and molecules, including computer simulation methods (both ab initio and classical molecular dynamics) as well as various aspects of chemical dynamics. Itenables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. Paying particular attention to current trends in the field, this book covers both theory and applications.

Spis treści

Theoretical Studies of Nucleation and Growth. Transport Properties of Binary Mixtures of Asymmetric Particles: A Simulation Study. Time-Dependent Density Functional Theoretical Methods for Nonperturbative Treatment of Multiphoton Processes of Many- Electron Molecular Systems in Intense Laser Fields. Symmetries and Conservation Laws in the Lagrangian Picture of Quantum Hydrodynamics. Synchronization in Coupled Nonlinear Oscillators: Relevance to Neuronal Dynamics. Nonperturbative Dynamics of Molecules in Intense Few-Cycle Laser Fields: Experimental and Theoretical Progress. Selective Photodynamic Control of Bond Dissociation Using Optimal Initial Vibrational States. Theoretical Framework for Charge Carrier Mobility in Organic Molecular Solids. Quantum Brownian Motion in a Spin-Bath. Excitation Energy Transfer from Fluorophores to Graphene. Third Law of Thermodynamics Revisited for Spin-Boson Model. Mechanism of Chemical Reactions in Four Concepts. All-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide Anion. Vibrational Spectral Diffusion and Hydrogen Bonds in Normal and Supercritical Water. Index.

O autorze

Swapan Kumar Ghosh earned a B.S. (Honors) and an M.S. from the University of Burdwan, Bardhaman, India, and a Ph.D. from the Indian Institute of Technology, Bombay. He did postdoctoral research at the University of North Carolina, Chapel Hill. Dr. Ghosh is currently a senior scientist with the Bhabha Atomic Research Centre (BARC), Mumbai, India, and head of its theoretical chemistry section. He is also a senior professor and dean-academic (Chemical Sciences, BARC) of the Homi Bhabha National Institute, Department of Atomic Energy (DAE), India, and an adjunct professor with the University of Mumbai–DAE Centre of Excellence in Basic Sciences, India. Dr. Ghosh’s research interests are theoretical chemistry, computational materials science, and soft condensed matter physics.

Pratim Kumar Chattaraj earned a B.S. (Honors) and an M.S. from Burdwan University and a Ph.D. from the Indian Institute of Technology (IIT), Bombay, and then joined the faculty of the IIT, Kharagpur. He is now a professor with the Department of Chemistry and also the convener of the Center for Theoretical Studies there. He visited the University of North Carolina, Chapel Hill, as a postdoctoral research associate and several other universities throughout the world as a visiting professor. Apart from teaching, Professor Chattaraj is involved in research on density functional theory, the theory of chemical reactivity, aromaticity in metal clusters, ab initio calculations, quantum trajectories, and nonlinear dynamics. He has been invited to deliver special lectures at several international conferences and to contribute chapters to many edited volumes.