Search results
Results from the WOW.Com Content Network
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 .
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.
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.
3,5-dimethylene-1-cyclopentene 3,5-dimethylene-1-cyclopentene By using 3,5-dimethylene-1-cyclopentene as an example. Transition electric dipole, magnetic dipole and electric quadrupole moments interactions result in optical rotation(OR), which can be described by both tensor components and chemical geometries.
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.
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons.
Mathematical Methods in Quantum Mechanics; With Applications to Schrödinger Operators. American Mathematical Society. ISBN 978-0-8218-4660-5. Valter Moretti (2017). Spectral Theory and Quantum Mechanics; Mathematical Foundations of Quantum Theories, Symmetries and Introduction to the Algebraic Formulation 2nd Edition. Springer. ISBN 978-3-319 ...
Mathematical analysis formally developed in the 17th century during the Scientific Revolution, [3] but many of its ideas can be traced back to earlier mathematicians. Early results in analysis were implicitly present in the early days of ancient Greek mathematics .