A subfield of chemistry called computational chemistry makes use of computer modelling to help solve chemical issues. For the purpose of calculating the structures and properties of molecules, groups of molecules, and solids, theoretical chemistry techniques are incorporated into computer systems.   Applying new hardware and software capabilities for data collecting and analysis is one of the typical tasks performed by computational chemists. constructing digital simulations and models of things and processes in the chemical and biological sciences. carrying out and deciphering statistical analysis on massive datasets. The development of photosensitizers for cancer phototherapy and the prediction of photochemical reactivity can both be done using computational chemistry. For instance, calculating the molecules' HOMO energy can be used to predict a photosensitizer's activity for DNA damage. Computational chemistry has two primary subfields, one based on classical mechanics and the other on quantum mechanics.

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