Computational methods of chemistry

  • How is computational chemistry useful?

    Computational chemistry methods reduce the time, money, and reagent resources spent on synthesis, assays, and other experimental work.
    Machine learning applications can further enhance computational chemistry by increasing the speed of complex calculations, sometimes by several orders of magnitude..

  • Who developed computational methods in quantum chemistry?

    John Pople is rewarded for developing computational methods making possible the theoretical study of molecules, their properties and how they act together in chemical reactions.
    These methods are based on the fundamental laws of quantum mechanics as defined by, among others, the physicist E.
    Schr\xf6dinger..

  • Why do we use computational chemistry?

    Computational chemistry provides insights into the behavior of various chemicals, materials, and products.
    This allows us to evaluate new materials, analyze existing processes and products, optimize them for circularity, and develop more sustainable alternatives..


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