Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set ELECTRONIC STRUCTURE AND REACTIVITY / STATISTICAL MECHANICS

Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functional theory (DFT), and molecular simulation can be used to describe, understand, and predict electronic structure, chemical reactivity, and dynamics.The first book focuses on the electronic structure and reactivity of many-electron systems, and the second book deals with the statistical mechanical treatment of collections of such systems. Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity includes articles on DFT, particularly the functional and conceptual aspects, excited states, molecular electrostatic potentials, intermolecular interactions, general theoretical aspects, application to molecules, clusters and solids, electronic stress, the information theory, the virial theorem, new periodic tables, the role of the ionization potential, electron affinity difference, and more.Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics includes chapters on time-dependent DFT, quantum fluid dynamics (QFD), photodynamic control, nonlinear dynamics, molecules in laser fields, charge carrier mobility, excitation energy transfer, chemical reactions, quantum Brownian motion, the third law of thermodynamics, transport properties, and nucleation. Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive set provides an invaluable guide toward understanding the whole gamut of atoms, molecules, and clusters.

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and ReactivityKinetic Energy Functionals of Electron Density and Pair DensityDebajit Chakraborty and Paul W. AyersQuantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear OscillatorsSusmita Kar and S. P. BhattacharyyaIsomorphic Local Hardness and Possible Local Version of Hard–Soft Acids–Bases PrincipleCarlos Cárdenas and Patricio FuentealbaQuantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B AtomsN. H. March and G. G. N. AngilellaEnergy Functionals for Excited StatesM. K. Harbola, M. Hemanadhan, Md. Shamim, and P. SamalBenchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation TheoryAvijit Sen, Lan Cheng, and Debashis MukherjeeLocal Virial Theorem for Ensembles of Excited StatesÁ. NagyInformation-Theoretic Probes of Chemical BondsRoman F. NalewajskiMolecular Electrostatic Potentials: Some ObservationsPeter Politzer and Jane S. MurrayExtending the Domain of Application of Constrained Density Functional Theory to Large Molecular SystemsAurélien de la Lande, Dennis R. Salahub, and Andreas M. KösterSpin and Orbital Physics of Alkali Superoxides: p-Band Orbital OrderingAshis Kumar Nandy, Priya Mahadevan, and D. D. SarmaElectronic Stress with Spin VorticityAkitomo TachibanaSingle Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional TheoryAndreas K. TheophilouAnalysis of Generalized Gradient Approximation for Exchange EnergyJosé L. Gázquez, Jorge M. del Campo, Samuel B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto VelaIntermolecular Interactions through Energy Decomposition: A Chemist’s PerspectiveR. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and V. SubramanianPerfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic NumberJohn P. PerdewQuantum SimilarityRamon Carbó-DorcaElectronic Excitation Energies of Molecular Systems from the Bethe–Salpeter Equation: Example of the H2 MoleculeElisa Rebolini, Julien Toulouse, and Andreas SavinSemiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard–Soft Acid–Base PrincipleK. R. S. Chandrakumar, Rahul Kar, and Sourav PalFirst-Principles Design of Complex Chemical Hydrides as Hydrogen Storage MaterialsS. Bhattacharya and G. P. DasThe Parameter I – A in Electronic Structure TheoryRobert G. Parr and Rudolph PariserUncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2S. H. Patil and K. D. SenConcepts and Methods in Modern Theoretical Chemistry: Statistical MechanicsTheoretical Studies of Nucleation and GrowthRakesh S. Singh, Mantu Santra, and Biman BagchiTransport Properties of Binary Mixtures of Asymmetric Particles: A Simulation StudySnehasis Daschakraborty and Ranjit BiswasTime-Dependent Density Functional Theoretical Methods for Nonperturbative Treatment of Multiphoton Processes of Many- Electron Molecular Systems in Intense Laser FieldsJohn T. Heslar, Dmitry A. Telnov, and Shih-I ChuSymmetries and Conservation Laws in the Lagrangian Picture of Quantum HydrodynamicsPeter HollandSynchronization in Coupled Nonlinear Oscillators: Relevance to Neuronal DynamicsJane H. Sheeba, V. K. Chandrasekar, and M. LakshmananNonperturbative Dynamics of Molecules in Intense Few-Cycle Laser Fields: Experimental and Theoretical ProgressDeepak Mathur and Ashwani K. TiwariSelective Photodynamic Control of Bond Dissociation Using Optimal Initial Vibrational StatesBhavesh K. Shandilya, Manabendra Sarma, Vandana Kurkal- Siebert, Satrajit Adhikari, and Manoj K. MishraTheoretical Framework for Charge Carrier Mobility in Organic Molecular SolidsS. Mohakud, Ayan Datta, and S. K. PatiQuantum Brownian Motion in a Spin-BathSudarson Sekhar Sinha, Arnab Ghosh, Deb Shankar Ray, and Bidhan Chandra BagExcitation Energy Transfer from Fluorophores to GrapheneR. S. Swathi and K. L. SebastianThird Law of Thermodynamics Revisited for Spin-Boson ModelSushanta Dattagupta and Aniket PatraMechanism of Chemical Reactions in Four ConceptsMaría Luisa Cerón, Soledad Gutiérrez-Oliva, Bárbara Herrera, and Alejandro Toro-LabbéAll-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide AnionJun Cheng and Michiel SprikVibrational Spectral Diffusion and Hydrogen Bonds in Normal and Supercritical WaterAmalendu Chandra

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.