Computational Chemistry & Data Analysis
As an artifact of the digital generation, today’s computer models reconstruct chemical processes by merging principals of classical & quantum physics. Wining the Chemistry Nobel for work on density functional theory and computational methods in quantum chemistry was certainly a breakthrough in the field of computational chemistry which helped the world work in an effective manner. Computational Chemistry Laboratory, allows the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis. Supercomputers are used by Computational chemists to find solutions to problems & to generate simulations that reduce enormous amounts of data which is otherwise very time consuming. Other important instruments include electronic structure methods, quantitative structure–activity relationships, cheminformatics, full statistical analysis & molecular dynamics simulations. To integrate chemical theory and modeling with experimental observations computational chemistsuse large databases, mathematical algorithms & statistics.
- Electronic structure methods