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Physical Chemistry graduate students receive advanced training in the following core modules: Chemical Kinetics and Dynamics, Classical and Statistical Thermodynamics, Quantum Chemistry, Molecular Spectroscopy and Group Theory, and Informatics, plus two additional courses in their area of specialization, in addition to their M.Phil. / Ph.D. thesis work. The following graduate courses in Physical Chemistry are available:
1. CHEM 541: Chemical Kinetics and Dynamics (4 Credits)
2. CHEM 542: Quantum Chemistry (4 Credits)
3. CHEM 543: Molecular Spectroscopy and Group Theory (4 Credits)
4. CHEM 544: Catalysis and Surface Chemistry (4 Credits)
5. CHEM 545: Physical Chemistry of Macromolecules and Colloid Science (4 Credits)
6. CHEM 546: Classical and Statistical Thermodynamics (4 Credits)
7. CHEM 547: Electrochemistry (4 Credits)
8. CHEM 548: Photochemistry (4 Credits)
9. CHEM 549: Physical Chemistry of Materials (4 Credits)
10. CHEM 571: Chemical Informatics I (2 Credits)
11. CHEM 572: Chemical Informatics II (2 Credits)
12. CHEM 573: Principles of Drug Design and Discovery (4 Credits)
13. CHEM 574: Introduction to Molecular Modelling (2 Credits)
14. CHEM 575: Computational Chemistry (4 Credits)
15. CHEM 576: Advanced Physical Chemistry (4 Credits)
CHEM 541: Chemical Kinetics and Dynamics (4 Credits)
Review of rate laws, elementary reactions and complex reactions, Experimental methods in gas and fast reactions in solution, Enzyme catalyzed reactions, Autocatalysis, Theoretical interpretation of reaction rates ( including Rice-Ramsperger-Kassel (RRK) and Rice-Ramsperger-Kassel-Marcus (RRKM) theories), Potential energy surfaces, and Photodissociation, Theories of reaction rates, Solution kinetics.
CHEM 542: Quantum Chemistry (4 Credits)
Review of mathematical concepts, Historical background of Quantum Mechanics, the Schrödinger Equation, Postulates of Quantum Mechanics, Linear and Hermitian operators, Commutation of operators, the Uncertainty Principle, Pauli’s Exclusion principle, Some exactly soluble problems, Approximate methods, Introduction to Time-dependent Quantum Mechanics.
CHEM 543: Molecular Spectroscopy and Group Theory (4 Credits)
Introduction to Molecular spectroscopy, Vibrational spectroscopy, Electronic spectroscopy, Excited states, NMR spectroscopy, Raman spectroscopy, Principles of Mossbauer spectroscopy, Molecular symmetry, Optical activity and dipole moment, Representation of groups, reducible and irreducible representations, The Great Orthogonality theorem, Wavefunctions as bases for irreducible representations (p- and d-orbitals), Russell-Saunders coupling for dn states, SALCs, projection operators.
CHEM 544: Catalysis and Surface Chemistry (4 Credits)
Basic notions and definitions, description levels of catalytic phenomena, kinetic and molecular picture, time and space scales. Catalytic cycles - thermodynamic and kinetic analysis. Energetic diagrams and analysis of simple and complex catalytic cycles (identification of elementary steps, kinetic coupling, thermodynamic and kinetic reaction products), structure-reactivity relationships; microscopic picture of heterogeneous catalysis, adsorption, Langmuir-Hinshelwood and Eley-Riedl mechanisms, oscillatory processes; crystal and electronic structures of clean surfaces; elementary processes, potential energy surfaces, analysis of molecular pathways of surface reactions; Description of simple and complex catalytic processes, transport limitations; crystal and electronic structures of clean surfaces; surface kinetics and dynamics including diffusion; growth and etching; Electrical properties of surfaces and interfaces, isoelectric point, ionic exchange capacity, work function, charge transfer, field and surface ionization, electron emission will also be covered.
CHEM 545: Physical Chemistry of Macromolecules and Colloid Science (4 Credits)
This course is intended to introduce students to colloid science and the physico-chemical concepts associated with the macromolecular chain nature of polymeric materials.
Topics include an historical introduction to polymer science and a general discussion of commercially important polymers; chain structure and molecular weight; condensation and addition synthesis mechanisms with emphasis on molecular weight distribution (MWD); methods for determining MWD; dilute solution thermodynamics and chain conformation; rubber elasticity; introductory aspects of polymer rheology, Matter in the colloidal state, Optical properties of colloids, Kinetic properties of colloids, Thermodynamics of interfacial systems, Interparticle forces in colloidal systems, Association colloids
CHEM 546: Classical and Statistical Thermodynamics (4 Credits)
Review of First, Second and Third Laws of Thermodynamics, Free Energy and Equilibrium, Thermodynamic probability and most probable distribution, Canonical and other ensembles. Statistical mechanics for systems of independent particles, Types of statistics (Maxwell-Boltzmann, Bose-Einstein and Fermi-Dirac statistics), Idea of microstates and macrostates, Derivation of distribution laws (most probable distribution) for the three types of statistics, Lagrange’s undetermined multipliers, Stirling’s approximation, Molecular partition function and its importance, Assembly partition function, Applications to ideal gases, Einstein theory and Debye theory of heat capacities of monatomic solids.
CHEM 575: Computational Chemistry (4 Credits)
In this course students will learn about a range of computational methods used to attack research problems in chemistry. Emphasis will be placed both on the theory underlying computational techniques and on their practical application. Topics will include molecular mechanics, electronic structure theory (ab initio, semi-empirical, density functional theory), molecular dynamics and Monte Carlo simulations.
CHEM 547: Electrochemistry (4 Credits)
Electrode Kinetics, Semiconductor Interfaces, Electrochemical Methods, Corrosion, Conversion and Storage of Electrochemical Energy, Electrocatalysis, Quantum Aspects,
Adsorption and Electric Double Layer, Electrocrystallization, Bioelectrochemistry.
CHEM 548: Photochemistry (4 Credits)
Molecular photochemistry: An overview: Transitions between states (chemical, classical and quantum dynamics, vibronic states), Potential energy surfaces; transitions between potential energy surfaces, the Franck-Condon Principle and radiative transitions, a classical model of radiative transitions, the absorption and emission of light - state mixing, spin-orbit coupling and spin forbidden radiative transitions, absorption complexes, delayed fluorescence and phosphorescence.
Photophysical radiationless transitions: Wave mechanical interpretation of radiationless transitions between state factors that influence the rate of vibrational relaxation, Energy transfer: Theory of radiationless energy transfer, energy transfer by electron exchange, Overlap or collision mechanism, the role of energetics in energy transfer mechanism. Diffusion controlled quenching, the Perrin formulation, Triplet-triplet, triplet-singlet, singlet-triplet energy transfer, Multiphoton energy transfer processes, reversible energy transfer. Lasers and their applications, Solar energy conversion, Photochemical devices.
CHEM 549: Physical Chemistry of Materials (4 Credits)
Glasses, ceramics, composites and nanomaterials, Thin Films and Langmuir-Blodgett films, Liquid crystals, Colloids, Polymers, Ionic conductors, High Tc materials, Materials for solid-state devices, Organic solids, fullerenes, molecular devices.
CHEM 571: Chemical Informatics I (2 Credits)
Introduction to the world of chemical informatics: defining chemical informatics, chemical and bioinformatics, chemical informatics and the pharmaceutical