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