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  2. Mathematical chemistry - Wikipedia

    en.wikipedia.org/wiki/Mathematical_chemistry

    Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry; it concerns itself principally with the mathematical modeling of chemical phenomena. [2] Mathematical chemistry has also sometimes been called computer chemistry , but should not be confused with computational chemistry .

  3. Chemometrics - Wikipedia

    en.wikipedia.org/wiki/Chemometrics

    Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.

  4. Molecular modelling - Wikipedia

    en.wikipedia.org/wiki/Molecular_modelling

    Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.

  5. Molecular descriptor - Wikipedia

    en.wikipedia.org/wiki/Molecular_descriptor

    Molecular descriptors play a fundamental role in chemistry, pharmaceutical sciences, environmental protection policy, and health researches, as well as in quality control, being the way molecules, thought of as real bodies, are transformed into numbers, allowing some mathematical treatment of the chemical information contained in the molecule.

  6. Chemical graph theory - Wikipedia

    en.wikipedia.org/wiki/Chemical_graph_theory

    Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. [1] The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić [2] (also Harry Wiener and others). In 1988, it was ...

  7. Density functional theory - Wikipedia

    en.wikipedia.org/wiki/Density_functional_theory

    Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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    The search engine that helps you find exactly what you're looking for. Find the most relevant information, video, images, and answers from all across the Web.

  9. Mathematics - Wikipedia

    en.wikipedia.org/wiki/Mathematics

    The field of statistics is a mathematical application that is employed for the collection and processing of data samples, using procedures based on mathematical methods especially probability theory. Statisticians generate data with random sampling or randomized experiments .