BOL

DST-SERB Winter School on Computational Chemistry (WSCC – 2013)

December 9-13, 2013

Organized By Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar – 388120, Gujarat

Topics to be covered

The topics and lectures including practical sessions planned are summarized as follows:

Topics of Teaching and Research

1. Review of postulates of quantum mechanics; Some key concepts from linear algebra; The Schrodinger equation; Particle in one dimensional box; Hydrogenic orbitals; The helium atom; many electron; Problem solving. -

[Prof. R. B.  Sunoj, IITB, Mumbai]

2. The Born–Oppenheimer Approximations; Qualitative MO Theory; Potential energy surfaces; Variational Theorem, Perturbation theory; Problem solving.

[Dr. Narahari Sastry, CSIR-IICT, Hyderabad]

3. Hartree Products; Slater determinants; Antisymmetry principle; The Hartree-Fock approximation; Restricted and Unrestricted Hartree–Fock; Koopmans’ theorem; Electron correlation; Electron density; Examples and problems.

[Prof. S. R. Gadre, IITK,  Kanpur]

4. Hückel Theory, Bond order and charge density analysis; Extended Hückel Theory; Semi-Empirical Methods: e.g. CNDO; AM1; PM3; Parameterization; Advantages and Limitations of Semi-Empirical Methods. Applications.     

[Prof. S. P. Gejji, Univ. Pune]

5. ab initio methods; Classification of Basis Sets; Configuration Interaction; Møller–Plesset perturbation theory; Coupled Cluster theory; Solvation Models; Continuum Solvation Models.

[Dr. C. H. Suresh, CSIR- NIIST, Thiruvananthapurum]

6. Density Functional Theory: The Hohenberg-Kohn theorems; The Kohn-Sham equations; Local density and generalized gradient approximations; The LCAO Ansatz in the KS equations; Applications of DFT.

[Prof. M. S. Gopinathan, IISER, Thiruvananthapurum]    

7. Hybrid or hyper-GGA methods; beyond static DFT; Beyond LDA and GGA; Self-interaction correction; Dispersion corrected functional; Time-dependent DFT (TD-DFT): Runge-Gross theorem; Conceptual DFT: Fukui function; Global hardness and softness; Local hardness and softness; Electronegativity and the Electronic Chemical Potential.

[Dr. D.  K. Maity, BARC, Mumbai]

8. Molecular Mechanics

Introduction; Empirical Force Fields; Force Field Parameterization; Differences in Force Fields; Energy Minimization; Limitations of Molecular Mechanics Models.

[Dr. Sudhir Kulkarni, Vlife Technologies, Pune ]

9. Statistics and QSAR

Introduction; Elementary Statistical Measures; Correlation between Two Sets of Data; Correlation between Many Sets of Data; Quantitative Structure–Activity Relationships (QSAR); Structure property correlation; Molecular descriptors; Application in biological systems; 3D-QSAR   

[Dr. Sudhir Kulkarni, Vlife Technologies, Pune ]

10. Qualitative Valence Bond Theory:

Roots of VB theory; The two-electron bond; Polyatomic molecules; hybridization; Writing and representing VB wave functions; Bridges between Molecular Orbital (MO) and VB theories; Applications.

[Prof. S. Ramashesha, IISc, Bangalore]

11. Molecular dynamics

Equations of Motion; Dynamics Trajectories: Integrating Newton's Laws; Ensembles; Periodic boundary conditions; Monte Carlo Methods; Classical and ab initio molecular dynamics; Applications.

[Dr. Nisanth Nair, IITK, Kanpur]

More Info : https://sites.google.com/site/dstserbwscc2013