Department of Chemistry

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Department of Chemistry
Multi-storey building
6th Floor
IIT Delhi
Tel: +91 11 2659 1501
        +91 11 2659 6599
Fax: +91 11 2658 1102

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All the students who enter the institute through IIT JEE have to register for mandatory chemistry courses for at least two semesters. These courses cover advanced basics of organic, inorganic and physical chemistry.


M. Sc. (2-yr) Students enrolled in this program first have to qualify for the Joint Admission Test (JAM) for M.Sc. that is generally held in the month of May. The department offers several core (compulsory) courses and many electives. The course materials are so designed such as to facilitate and encourage discussion not only at the fundamental level but to also expose them to new and exciting trends in present day research. The program involves a 2-year (4 semesters) coursework with the last semester being mainly devoted to a research project carried out in any of the research groups of the students' choice.

M. Tech. (2-yr) The department also offers a 2-yr M.Tech program wherein to be eligible students have to qualify the GATE exam and then appear for a formal interview in May. In their final year, students engage themselves in gaining research experience in a research laboratory of their choice.

Ph.D. Students enrolled in the Ph.D. program have to qualify for the GATE or CSIR-NET exams. Interviews for prospective doctoral students are held during the month of May, following which they can join from the Fall semester of the same year after getting accepted. Candidates generally start their research work under the respective faculty member from the first semester itself. Doctoral students are also encouraged to engage in Teaching Assistantship (TA) duties in supervising undergraduate laboratories.

List of Courses offered by the departmemt

CML100 Introduction to Chemistry
3 credits (3-0-0)
Entropy and free energy changes in chemical processes, chemical equilibria, phase transformations, structure and dynamics of microscopic systems, physical basis of atomic and molecular structure, three-dimensional arrangement of atoms in molecules, structure and reactivity of organic, inorganic and organometallic compounds, basic strategies for synthesis of carbon and silicon containing compounds, coordination chemistry, role of inorganic chemistry in living systems.

CMP100 Chemistry Laboratory
2 credits (0-0-4)
Experiments involve the following: Titrations, Surface Tension and Viscosity, Potentiometery, Conductometry, Preparation of metal complexes and important organic compounds, Kinetics, Chromatography, Qualitative and quantitative estimation of organic compounds.

CML102 Chemical Synthesis of Functional Materials
3 credits (3-0-0)
Chemical approaches to the synthesis of functional materials – the design of materials targeting important properties by ‘bottom-up’ processes that manipulate primary chemical bonds. Fundamental chemistry principles involved in materials design through synthesis – process methodologies such as self-assembly, sol-gel reactions, synthesis of nanomaterials, etc.

CML103 Applied Chemistry - Chemistry at Interfaces
3 credits (3-0-0)
Unit processses in organic synthesis. Laboratory vs. industrial synthesis. Role of medium in directing synthetic outcomes, organized media. Natural and synthetic constrained systems (inorganic and organic) for control of reactivity in organic reactions. Phase transfer catalysts, polymer and supported reagents for control of reactions. Green Chemistry. Heterogeneous and homogeneous catalysis, surface chemistry, kinetics of catalyzed reactions. Industrial catlysis.

CML511 Quantum Chemistry
3 Credits (3-0-0)
Basic concepts and postulates of quantum mechanics, Hydrogen atom, Quantization of angular momentum, Many electron atoms, Variation theorem, Perturbation theory, Molecular orbital and valence bond theories, Introductory treatment of semi-empirical and ab initio calculations on molecular systems, Density functional theory.

CMP511 Laboratory-I
2 Credits (0-0-4)
Experiments highlighting the principles of thermodynamics and chemical equilibrium, electrochemistry, chemical kinetics, spectroscopy, and computer simulations. Examples include: Thermodynamics of micellization, Synthesis, stablization, and spectroscopy of nanoparticles, Steady-state and time resolved fluorescence, Cyclic and linear sweep voltammetry, Electronic structure calculations, etc.

CMP512 Laboratory-II
2 Credits (0-0-4)
Selected experiments to develop the synthetic, purification, and analytical/characterization skills in different areas of inorganic chemistry, such as, coordination, organometallic, bioinorganic chemistry, and so forth.

CML512 Stereochemistry & Organic Reaction Mechanisms
3 Credits (3-0-0)
Stereochemistry of acyclic and cyclic compounds including chiral molecules without a chiral centre, Reaction mechanisms (polar and free radical) with stereochemical considerations, Reactive intermediates: generation, structure, and reactivity.

CML513 Photochemistry & Pericyclic Reactions
3 Credits (3-0-0)
Pericyclic reaction, Introduction and classification, Theory of pericyclic reactions: correlation diagrams, FMO, and PMO methods, Cycloadditions reactions, Molecular rearrangements (pericyclic and non-pericyclic), Photochemistry: basics and mechanistic principles, Photochemical rearrangements, Reactivity of simple chromophores.

CML514 Main Group Chemistry
3 Credits (3-0-0)
General properties of p block elements, bonding, historical landmarks, and periodic properties, Introduction to group theory, Chemistry of alkali and alkaline earth metals, Chemistry of group 13, 14, 15, and 16 elements, Halogen chemistry, Chemistry of rare gases.

CML515 Instrumental Methods of Analysis
3 Credits (3-0-0)
Measurement basics and data analysis, Introduction to spectrometric methods and components of optical instruments, Atomic absorption, fluorescence, emission, mass, and X-ray spectrometry, Introduction to and applications of uv-vis molecular absorption, luminescence, infrared, Raman, nuclear magnetic resonance, and mass spectroscopy/ spectrometry, Introduction to electroanalytical methods: potentiometry, coulometry, and voltammetry, Introduction to chromatographic separation: gas, high-performance liquid, supercritical fluid, and capillary electrophoresis chromatography, Introduction to thermal methods of analysis.

CML521 Molecular Thermodynamics
3 Credits (3-0-0)
Basics concepts, Review of first, second, and third laws of thermodynamics, Gibb’s free energy, Extra work, Chemical potential, Ideal and non ideal solution, Phase rule, Phase diagram, Solutions, Chemical equilibrium, Postulates of statistical thermodynamics, Ensembles, Monoatomic and polyatomic ideal gases, Molar heat capacities, Classical statistical mechanics.

CMP521 Laboratory-III
2 Credits (0-0-4)
Basic laboratory techniques to synthesize, purify, and characterize small organic molecules by analytical and spectroscopic methods.

CMP522 Laboratory-IV
2 Credits (0-0-4)
Determination of enzyme activity in biological samples, Protein purification and characterization, Microbial growth experiments, DNA and RNA isolation, Gel electrophoresis.

CML522 Chemical Dynamics & Surface Chemistry
3 Credits (3-0-0)
Kinetics of simple and complex reactions, Transport properties, Theories of reaction rates and dynamics of gas and liquid phase reactions, Experimental techniques to study fast reactions, Photochemical reactions, Surface phenomena and physical methods for studying surfaces, Heterogeneous and homogeneous catalysis.

CML523 Organic Synthesis
3 Credits (3-0-0)
Formation of carbon-carbon bonds including organometallic reactions, Synthetic applications of organoboranes and organosilanes, Reactions at unactivated C-H bonds, Oxidations, Reductions, Newer Reagents, Design of organic synthesis, Retrosynthetic analysis, Selectivity in organic synthesis, Protection and deprotection of functional groups, Multistep synthesis of some representative molecules.

CML524 Transition and Inner Transition Metal Chemistry
3 Credits (3-0-0)
Introduction to coordination chemistry, Crystal field theory, Ligand field theory, Molecular orbital theory, Magnetic and spectral characteristics of inner transition metal complexes, Substitution, Electron transfer and photochemical reactions of transition metal complexes, Physical, spectroscopic, and electrochemical methods used in the study of transition metal complexes, Metal-metal bonded compounds and transition metal cluster compounds, Uses of lanthanide complexes: as shift reagents, as strong magnets, and in fluorescence, Bioinorganic chemistry: introduction, Bioinorganic chemistry of iron: hemoglobin, myoglobin, cytochromes, Bioinorganic chemistry of zinc, cobalt, and copper.

CML525 Basic Organometalic Chemistry
3 Credits (3-0-0)
Organometallic chemistry of main group, transition, and inner transition metals. Synthesis and applications of BuLi, Grignard, organoaluminum, and organozinc reagents, 18 electron rule, Metal carbonyls: bonding and infrared spectra, phosphines and NHC’s, Alkenes and alkynes, carbenes and carbynes (Fisher and Schrock), Hapto ligands with hapticity from 2-8, Oxidative addition and reductive elimination, 1,1 and 1,2-migratory insertions and beta hydrogen elimination, Mechanism of substitution reactions, Fluxionality and hapticity change, Organometallic clusters, C-H activation: agostic and anagostic interactions, Homogeneous catalysis: hydrogenation, hydroformylation, methanol to acetic acid processes, and Wacker oxidation, Introduction to cross coupling and olefin metathesis reactions, Olefin oligomerization and polymerization.

CML526 Structure & Function of Cellular Biomolecules
3 Credits (3-0-0)
Prokaryotic and eukaryotic cells, Structure and function of proteins, carbohydrates, nucleic acids, and lipids. Biological membranes, Enzymes: classification, kinetics, mechanism, and applications. Basic concepts of microbial culture, growth, and physiology.

CMD611 Project Part-I
6 Credits (0-0-12)

CMD621 Project Part-II
10 Credits (0-0-20)

CML631 Molecular Biochemistry
3 Credits (3-0-0)
Central dogma, DNA replication and repair, Transcription, Translation, Recombinant DNA technology, Basic concept of metabolism: glycolysis, TCA cycle, ß-oxidation, Amino acid transamination and urea cycle.

CML661 Solid State Chemistry
3 Credits (3-0-0)
Crystal chemistry, Bonding in solids, Defects and non-stoichiometry, A range of synthetic and analytical techniques to prepare and characterize solids, Electronic, magnetic, and superconducting properties, Optical properties which include: luminescence and lasers, nanostructures and low dimensional properties, etc.

CML662 Statistical Mechanics & Molecular Simulation Methods
3 Credits (3-0-0)
Micro- and macroscopic state of a classical system, Phase space, Ergodicity and mixing in phase space, Theory of ensembles, Classical fluids, Phase transitions and relaxation phenomena, Monte Carlo, molecular dynamics, and Brownian dynamics, Computer simulations, Brownian motion, Langevin equation, Elucidation of structural, dynamic, and thermodynamic properties of complex fluids and soft matter.

CML663 Selected Topics in Spectroscopy
3 Credits (3-0-0)
Franck-Condon principle, Fermi Golden rule, Normal mode analysis, Multi-photon spectroscopy, Molecular beam techniques, Non-linear laser spectroscopy, Two-level systems, Precession, Rabi frequency, Nutation, Block equations, Multi-dimensional NMR techniques.

CML664 Group Theory & Spectroscopy
3 Credits (3-0-0)
Symmetry operations, Review of point and space groups, Applications of group theoretical techniques in spectroscopy, Chemical bonding, Crystallography, Theoretical treatment of rotational, vibrational, and electronic spectroscopy, Magnetic spectroscopy.

CML665 Biophysical Chemistry
3 Credits (3-0-0)
Structure and conformations of proteins, nucleic acids and other biological polymers, Techniques for the study of biological structure and function, Configurational statistics and conformational transitions, Thermodynamics and kinetics of ligand interactions, Regulation of biological activity, Bioinformatics: Genomics and proteomics.

CML671 Supramolecular Chemistry
3 Credits (3-0-0)
Non-covalent associations, Molecular recognition, Design and applications of molecular hosts: crown compounds, cyclophanes, cyclodextrins, etc., Nano technology, Molecular clefts, tweezers, and devices, Self assembly and replication.

CML672 Recent Trends in Organic Chemistry
3 Credits (3-0-0)
Recent advances in organic synthesis, spectroscopy, and reaction mechanisms.
CML673 Bio-organic and Medicinal Chemistry
3 Credits (3-0-0)
Bio-organic: Amino acids, polypeptides, and enzyme models, Medicinal: definitions and classifications, Pharmaceutical, pharmacokinetic, and pharmacodynamic phases, Drug-receptor interactions, Intra- and intermolecular forces, Solvent effects, Ligand binding, Docking and design, Drug metabolism.

CML674 Physical Methods of Structure Determination of Organic Compounds
3 Credits (3-0-0)
Applications of UV, IR, NMR, and mass spectral methods in structure determination of organic compounds.

CML675/CML740 Chemistry of Heterocyclic Compounds
3 Credits (3-0-0)
Chemistry of heterocyclic compounds containing one, two, and three heteroatoms, Total synthesis of representative natural products.

CML681 Physical Methods in Inorganic Chemistry
3 Credits (3-0-0)
Use of NMR spectroscopy for structural elucidation of simple inorganic and organometallic compounds using chemical shifts and heteronuclear coupling constants, Relaxation phenomena in inorganic compounds, Double resonance technique and its applications, EPR spectroscopy for the identification of inorganic radicals, Introduction to Mossbauer spectroscopy, Factors influencing chemical shifts and quadrupolar splitting, Structural information: X-ray diffraction methods (powder and single crystal), Finger printing of solids from powder data and determination of crystal structures by Rietveld analysis and single crystal studies.

CML682 Inorganic Polymers
3 Credits (3-0-0)
Homo and heterocatenated inorganic polymers: general introduction, Polyphosphazenes: synthetic routes and bonding features, Polymerization of organo/organometallic substituted phosphazenes and their applications, Polysilanes: synthesis and characterization of polysilanes, unique electronic and optical properties and its applications, Polysiloxanes: precursors used in synthesis of polysiloxanes via anionic and cationic polymerization methods, properties and environmental aspects, Polysiloles and their comparison with polythiophenes, Introduction to organometallic polymers: synthesis of poly(ferrocenylsilane)s and their applications. Catalytic methods for homo and hetero-catenated polymers, Characterization methods (spectroscopy, gel permeation chromatography, differential scanning calorimetry).

CML683 Applied Organometallic Chemistry

3 Credits (3-0-0)
Introduction to homogeneous catalysis, TON and TOF, Some aspects of commonly used ligands in homogeneous catalysis, such as, CO, amines, phosphines, NHC’s, alkenes, alkynes, carbenes, carbynes, etc., Recent developments in hydrogenation and hydroformylation and their asymmetric variations using OM catalysts, Wacker oxidation, Monsanto and Cativa processes, Olefin and alkyne trimerization and oligomerization, Olefin polymerization using Ziegler-Natta, Titanium group metallocenes, Post metallocene late TM catalysts and FI catalysts, Olefin and alkyne metathesis, Grubbs I, II, and III, Schrock, and Schrock-Hoveyda catalysts, Types of metathesis such as RCM, ROM, ROMP, ADMET, and EM. Applications in industry, Palladium and nickel catalyzed cross coupling reactions such as Suzuki, Heck, Sonogashira, Stille, Negishi, Hiyama, Buchwald-Hartwig, decarboxylative cross coupling, and alpha arylation of carbonyls, Fischer Tropsch Process, C-H activation of alkyls and aryls using transition metal complexes, Organometallic polymers, Bio-organometallic chemistry: Vitamin B-12, Planar chirality of metal sandwich compounds and their applications in industry (e.g. Josiphos catalyst), Ferrocene based drugs, Sustainable catalysis for pharmaceuticals and industry using organometallics.

CML684 Bio-Inorganic Chemistry
3 Credits (3-0-0)
Introduction of bio-inorganic chemistry, General properties of biological molecules, Physical methods in bio-inorganic chemistry, Binding of metal ions and complexes to biomolecule active centers, Synthesis and reactivity of active sites, Atom and group transfer chemistry, Electron transfer in proteins, Frontiers of bio-inorganic chemistry: some topics of current research interest.

CML691 Microbial Biochemistry
3 Credits (3-0-0)
Microscopic examination of microorganisms, classification, morphology and fine structure of microbial cells, cultivation, reproduction and growth, pure culture techniques, Basic microbial metabolisms, Concepts of their genetics: transformation, transduction, and conjugation, Important microorganisms and enzymes.

CML692 Food Chemistry and Biochemistry
3 Credits (3-0-0)
Carbohydrates: structure and functional properties of mono-oligopolysaccharides including starch, cellulose, pectic substances, and dietary fibers, Essential amino acids, proteins, and lipids in food and their impact on functional properties, vitamins and minerals, Food flavours: terpenes, esters, ketones, and quinines; Food additives, Bioactive constituents in food: isoflavones, phenol, and glycosides; Enzymes: enzymatic and non-enzymatic browning, enzymes in food processing, oxidative enzymes, Food biochemistry: balanced diet, PER, anti-nutrients and toxins, nutrition deficiency diseases.

CML695/ CML739 Applied Biocatalysis
3 Credits (3-0-0)
Introduction to enzymes and enzyme catalysed reactions, Classification and mechanism of reaction, Purification and characterization of enzymes, Michelis Menten kinetics, Industrial enzymes, Applications of enzymes in diagnostics, analysis, biosensors, and other industrial processes and bio-transformations, Enzyme structure determination, stability, and stabilisation, Enzyme immobilization and concept of enzyme engineering, Nanobiocatalysis.

CML721 Design and Synthesis of Organic Molecules
3 credits (3-0-0)
Selectivity in organic synthesis: chemo-, regio-, stereo- and enantioselectivity. Target-oriented synthesis: Designing organic synthesis, Retrosynthetic analysis, disconnetion approach, linear and convergent synthesis. Diversity-oriented synthesis: concept of forward-synthetic analysis, appendage diversity, skeletal diversity, stereochemical diversity, complexity and diversity. Asymmetric Synthesis: Use of chiral catalysts, organocatalysis, chiron approach and N-heterocyclic carbenes. Principles and use of enzymes in the syntheis of industrially important sugar / fatty acid esters, sugar nucleotide derivatives ; enantiomeric pure compounds and biobased platform chemicals.

CMP722 Synthesis of Organic and Inorganic Compounds
3 credits (0-0-6)
Single, double and multi-stage preparation of organic, inorganic and organometallic compounds; experiments involving the concepts of protecting groups and selectivity; identification of compounds through thin-layer chromatography and their purification by column chromatography. Characterization of synthesized compounds using IR, UV, 1H-NMR and mass spectromteric techniques.

CML723 Principles and practice of NMR and Optical Spectroscopy
3 credits (3-0-0)
Fundamentals of FT NMR spectroscopy, relation between structure and NMR properties, one-dimensional spectroscopy (1H, 13C, DEPT, steady state NOE, saturation transfer) and an introduction to two-dimensional NMR (COSY, NOESY, and HSQC) and their use in structure elucidation. Principles and analytical applications of optical spectroscopic methods including atomic absorption and emission, UV-Visible, IR absorption, scattering, and luminescence.

CML724 Synthesis of Industrially Important Inorganic Materials
3 credits (3-0-0)
Modern methods applied in the synthesis of inorganic, organometallic and polymer materials. Handling of air and moisture sensitive compounds, dry box, glove bag, Schlenk line and vacuum line techniques. Methods of purification of and handling of reactive industrial gases. Methods of purification of inorganic compounds and crystallization of solids for X-ray analysis. General strategies, brief outline of theory and methodology used for the synthesis of inorganic/ organometallic molecules to materials including macromolecules. Emphasis will be placed how to adopt appropriate synthetic routes to control shape and size of the final product, ranging from amorphous materials, porous solids, thin films, large single crystals, and special forms of nanomaterials. A few examples of detailed synthesis will be highlighted in each category of materials.

CML726 Cheminformatics and Molecular Modelling
3 credits (3-0-0)
Chemistry & Information technology, chemical / biochemical data collation, retrieval, analysis & interpretation, hypothesis generation & validation, development of structure activity/property relationships, artificial intelligence techniques in chemistry. Building molecules on a computer, quantum and molecular mechanics methods for geometry optimization, Simulation methods for molecules and materials.

CMP728 Instrumentation Laboratory
3 credits (0-0-6)
Experiments based on Instrumental methods of chemical analysis involving spectroscopy, microscopy and thermal methods.
CML729 Material Characterization
3 credits (3-0-0)
Compositional analysis of solid materials by X-ray and electron microscopic techniques. Basic concepts of diffraction techniques (powder and single crystal) in elucidating the crystal structures organic, inorganic and hybrid materials. Applications of electron microscopic techniques (scanning and transmission) for morphological and nanostructural features. Thermal analytical methods for correlating structural information and monitoring phase transition. Emphasis will be placed on the above techniques for industrially important materials and the interpretation and evaluation of the results obtained by various methods.

CML731 Chemical Separation and Electroanalytical Methods
3 credits (3-0-0)
Theory and applications of equilibrium and nonequilibrium separation techniques. Extraction, countercurrent distribution, gas chromatography, column and plane chromatographic techniques, electrophoresis, ultracentrifugation, and other separation methods, Modern analytical and separation techniques used in biochemical analysis. Principles of electrochemical methods, electrochemical reactions, steady-state and potential step techniques; polarography, cyclic voltammetry, chrono methods, rotating disc and ring disc electrodes, concepts and applications of AC impedance techniques.

CML733 Chemistry of Industrial Catalysts
3 credits (3-0-0)
Fundamental aspects of Catalysis - Homogeneous & heterogeneous catalysis -The role of catalytic processes in modern chemical manufacturing -organometallic catalysts -catalysis in organic polymer chemistry -catalysis in petroleum industry - catalysis in environmental control.
CML734 Chemistry of Nanostructured Materials
3 credits (3-0-0)
Introduction; fundamentals of nanomaterials science, surface science for nanomaterials, colloidal chemistry; Synthesis, preparation and fabrication: chemical routes, self assembly methods, biomimetic and electrochemical approaches; Size controls properties (optical, electronic and magnetic properties of materials) - Applications (carbon nanotubes and nanoporous zeolites; Quantum Dots, basic ideas of nanodevices).

CML737 Applied Spectroscopy
3 credits (3-0-0)
Applications of advanced 1D-NMR techniques such as nOe, 1D 13C-NMR (including APT and DEPT) techniques, multinuclear NMR spectroscopy, 2D NMR techniques (COSY, HETCOR, HSQC, HMBC, NOESY, ROESY etc.) for the structural and stereochemical determination of organic compounds. Introduction to various types of ionizations (such as EI, CI, MALDI, field ionization/desorption, electrospray ionization) and analyzers (such as quadrupole, time of flight, triple quadupole, QqTOF, ion-trap) in mass spectrometry for MS, MS/MS and MSn applications. Determination of peptide sequencing using mass spectrometric techniques.

CML738 Applications of P-block Elements and their Compounds
3 credits (3-0-0)
Introduction, Structure, bonding and recent discussions on d orbital participation. Boranes, carboranes and metallaboranes and their use in BNCT and as control rods in nuclear reactors, modern electron counting methods such as Jemmis rules, chemistry of B(0) and B(1). GaAs, GaN, InSnO3: Synthesis and applications in solar cells, LED and as transparent conducting materials. Fullerenes, nanotubes, graphene, silicates, aluminosilicates, zeolites and their applications. Silicones and their industrial applications. Si(II) and Ge(II) chemistry. NHC’s and their use in stabilizing main group compounds. Nitrogen based fertilizers, Ammonia, Haber-Bosch Process, nitrogen based explosives, hydrazines as rockel fuels, applications of azides and pentazenium. Phosphorus based fertilizer processes, phosphorus based pesticides, phosphorus-nitrogen compounds as multidentate ligands, superbases, dendrimer cores and polymers. Phosphines and their industrial uses. Frustrated Lewis acid bases as catalysts. Superacids and their uses. Sulphonamides, industrial applications of sulfur and selenium. Fluorine in pharmaceuticals, fluoropolymers.

CML739/695 Applied Biocatalysis
3 credits (3-0-0)
Introduction to enzymes and enzyme catalysed reactions. Classification and mechanism of reaction. Purification and characterization of enzymes. Michelis Menten kinetics, Industrial enzymes. Applications of enzymes in diagnostics, analysis, biosensors and other industrial processes and bio-transformations.Enzyme structure determination, stability and stabilisation. Enzyme immobilization and concept of enzyme engineering. Nanobiocatalysis.

CML740/675 Chemistry of Heterocyclic Compounds
3 credits (3-0-0)
Chemistry of heterocyclic compounds containing one, two and three heteroatoms. Total synthesis of representative natural products.

CML741 Organo and organometallic catalysis
3 credits (3-0-0)
Introduction. Enamine catalysis. Iminium catalysis. Asymmetric proton catalysis. Ammonium ions as chiral templates. Chiral Lewis bases as catalysts. Asymmetric acyl transfer reactions. Ylide based reactions. Transition metal catalyzed reactions. C-H activation. N-Heterocyclic carbenes.

CML742 Reagents in Synthetic Transformations
3 credits (3-0-0)
The course will cover the applications of various oxidation and reduction reactions in organic chmeistry with s[pecial emphasis on special reagents that are used for selective transformations. Use of organolithium and organoboron compoinds in organic synthesis and olefin metathesis will also serve a part of the course.

CMD799 Minor project
3 credits (0-0-6)

CML801 Molecular Modelling and Simulations: Concepts and Techniques
3 credits (3-0-0)
Review of Basic Concepts: Length and Time Scales, Intermolecular Interactions and Potential Energy Surfaces, Evaluation of Long-range interactions Static and Dynamic Properties of Simple and Complex Liquids Molecular Dynamics: Microcanonical and other ensembles; Constrained simulations; non-equilibrium approaches Monte Carlo Methods: Random Numbers and Random Walk, Metropolis Algorithm in various ensembles, Biased Monte Carlo Schemes Free Energy Estimations: Mapping Phase Diagrams, Generating Free Energy Landscapes, Collective Variables Rare Event Simulations and Reaction Dynamics, Advanced Topics: First principles molecular dynamics, Quantum Monte Carlo methods, Coarse-Graining and Multiscale Simulations for Nanoscale Systems, Quantum mechanics/molecular mechanics (QM/MM) approaches. (To some extent, coverage of advanced topics will depend on research interests of students and faculty since this is a Pre-Ph.D. course).

CMD806 Major Project Part-I
6 credits (0-0-12)

CMD807 Major Project Part-II
12 credits (0-0-24)


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Department of Chemistry, Indian Institute of Technology Delhi