Terms Related to Computational Chemistry

1. Ab initio: computational chemistry methods based on quantum chemistry
2. Born-Oppenheimer approximation: an assumption that the electronic motion and the nuclear motion in molecules can be separated
3. Cheminformatics: the use of computer and informational techniques, applied to a range of problems in the field of chemistry
4. Comparative molecular field analysis (CoMFA): a 3D QSAR technique based on data from known active molecules
5. Computational chemistry: a branch of chemistry that uses principles of computer science to assist in solving chemical problems
6. Computer science: the study of the theoretical foundations of information and computation. It also includes practical techniques for their implementation and application in computer systems
7. Density functional theory (DFT): quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems
8. Hartree-Fock: an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system
9. Hybrid functional: a class of approximations to the exchange-correlation energy functional in density functional theory that incorporate a portion of exact exchange from Hartree-Fock theory with exchange and correlation from other sources
10. Linear combination of atomic orbitals (LCAO): a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals
11. Molecular dynamics: a computer simulation of physical movements of atoms and molecules
12. Molecular mechanics: an empirical method used to state potential energy from molecules as a function of geometric variable
13. Molecular modelling: all theoretical methods and computational techniques used to model or mimic the behaviour of molecules
14. Monte Carlo: a class of computational algorithms that rely on repeated random sampling to compute their results
15. Mulliken population analysis: estimating partial atomic charges from calculations carried out by the methods of computational chemistry
16. Quantitative structure-activity relationship (QSAR): the process by which chemical structure is quantitatively correlated with a well defined process, such as chemical reactivity
17. Post-Hartree-Fock: the set of methods developed to improve on the Hartree-Fock, or self-consistent field method
18. Quantum chemistry composite: computational chemistry methods that aim for high accuracy by combining the results of several calculations
19. Slater-type orbitals: functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method
20. Statistic mechanics: the mathematical way to extrapolate the thermodinamic character of materials relatively

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