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The exhaustive list of topics in Computational Chemistry in which we provide Help with Homework Assignment and Help with Project is as follows:

  • Numerical Methods:
  1. Basic Programming Techniques
  2. Interpolation and Curve Fitting
  3. Roots of Equations
  4. Matrix Methods
  5. Differential Equations
  6. Numerical Integration
  7. Integral Transforms
  • Quantum mechanical calculations
  1. Ab initio methods –I (Hartree Fock)
  2. Ab initio methods - II (Post Hartree Fock)
  3. Density functional methods
  4. Softwares for quantum mechanical calculations
  5. Different forms of inputs for Ab initio calculations
  6. Computation of single point energies
  7. Geometry optimization
  8. Electron densities and electrostatic potentials
  9. Analysis of output for Gausian programmes – I
  10. Analysis of output for Gausian programmes - II
  11. Molecular frequencies
  12. Modeling in solutions - I
  13. Modeling in solutions - II
  14. Thermodynamic functions
  15. NMR frequencies
  16. QSAR
  17. Transition states
  • Classical Simulations
  1. Potential Models
  2. Concept of Periodic Boundary Conditions (PBC)
  3. Generalized coordinates
  4. Solution of equations of motions using Finite Difference Methods
  5. Basics of Statistical Mechanics - concept of ensemble; time average vs. ensemble average properties
  6. Development of a molecular dynamics (MD) code for Lennard-Jones fluids
  7. Monte Carlo (MC) method
  8. Development of a MC code
  9. Analysis of simulated data 
  • Biomolecular simulations
  1. Polypeptide conformations (Aqueous and non aqueous media) – I
  2. Polypeptide conformations – II
  3. Polypeptide conformations – III
  4. Structure of DNA and RNA-I
  5. Structure of DNA and RNA-II