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However, some of the early successes of molecular engineering have come in the fields of immunotherapy, synthetic biology, and printable electronics (see molecular engineering applications). Molecular engineering is a dynamic and evolving field with complex target problems; breakthroughs require sophisticated and creative engineers who are ...
Valence shell electron pair repulsion (VSEPR) theory (/ ˈ v ɛ s p ər, v ə ˈ s ɛ p ər / VESP-ər, [1]: 410 və-SEP-ər [2]) is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. [3]
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.
The theory was extended to map chemical space with molecular assembly trees, demonstrating the application of this approach in drug discovery, [2] in particular in research of new opiate-like molecules by connecting the "assembly pool elements through the same pattern in which they were disconnected from their parent compound(s)".
Atomic, molecular, and optical physics (AMO) is the study of matter–matter and light–matter interactions, at the scale of one or a few atoms [1] and energy scales around several electron volts. [2]: 1356 [3] The three areas are closely interrelated. AMO theory includes classical, semi-classical and quantum treatments.
The impact of valence theory declined during the 1960s and 1970s as molecular orbital theory grew in usefulness as it was implemented in large digital computer programs. Since the 1980s, the more difficult problems, of implementing valence bond theory into computer programs, have been solved largely, and valence bond theory has seen a resurgence.
Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...