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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 ...
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)".
Koopmans' theorem states that in closed-shell Hartree–Fock theory (HF), the first ionization energy of a molecular system is equal to the negative of the orbital energy of the highest occupied molecular orbital . This theorem is named after Tjalling Koopmans, who published this result in 1934. [1]
Building on the founding discoveries and theories in the history of quantum mechanics, the first theoretical calculations in chemistry were those of Walter Heitler and Fritz London in 1927, using valence bond theory. [8] The books that were influential in the early development of computational quantum chemistry include Linus Pauling and E ...
His Ph.D. work was the first doctoral degree on the topic of molecular nanotechnology and his thesis, "Molecular Machinery and Manufacturing with Applications to Computation", was published (with minor editing) as Nanosystems: Molecular Machinery, Manufacturing and Computation (1992), which received the Association of American Publishers award ...
The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules , such as ethylene , benzene , butadiene , and pyridine .
Self-assembly of lipids (a), proteins (b), and (c) SDS-cyclodextrin complexes. SDS is a surfactant with a hydrocarbon tail (yellow) and a SO 4 head (blue and red), while cyclodextrin is a saccharide ring (green C and red O atoms).
More recent theoretical work [15] analyzes a complete set of nine molecular tools made from hydrogen, carbon and germanium able to (a) synthesize all tools in the set (b) recharge all tools in the set from appropriate feedstock molecules and (c) synthesize a wide range of stiff hydrocarbons (diamond, graphite, fullerenes, and the like). All ...