Computational chemistry

Tutorial on Pressure Dependent Rate Constant Calculation (RRKM)

chemical kinetics RRKM quantum mechanics computational chemistry

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Chemistry is made of reactions. One important perspective of chemical reaction is its rate (or how fast it goes). The rate is typically defined as the number of molecules change in unit time. For a simple elementary step, the rate can be expressed as product of a rate constant and reactants concentrations.

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Vibronic Spectra from First-Principle

franck condon factor quantum mechanics computational chemistry gaussian

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Vibronic spectra of molecules used to be hot research area of molecular science.

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Python implementation of Hartree Fock (H2O 3-21G basis set)

hartree fock computational chemistry quantum mechanics

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Computational chemistry is always fascinating.

Being able to predict molecular properties, such as (dipole, charge distribution, geometry, vibrational frequencies, Infra-red spectrum, Raman spectrum, NMR spectrum, polarizability, … and so on) from the first principle exemplifies the powerfulness of modern computational chemistry / physics.

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