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Generalized diatomics-in-molecules theory
Molecular Physics, 1979The diatomics-in-molecules hamiltonian has been cast into the most general form composed of fragment hamiltonians, interatomic interaction potential energy terms and arbitrary functions of molecular geometry with adjustable parameters. Based on this hamiltonian, a generalized diatomics-in-molecules (GDIM) method within the framework of semiempirical ...
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Generating Diverse Skeletons of Small Molecules Combinatorially
Science, 2003Lack of efficient access to collections of synthetic compounds that have skeletal diversity is a key bottleneck in the small-molecule discovery process. We report a synthesis strategy that involves transforming substrates with different appendages that pre-encode skeletal information, named σ elements, into products that have different skeletons with ...
Martin D, Burke +2 more
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Diiododurene: four centrosymmetric molecules in general positions
Acta Crystallographica Section C Crystal Structure Communications, 2003Diiododurene (1,4-diodo-2,3,5,6-tetramethylbenzene), C(10)H(12)I(2), packs with four molecules in the asymmetric unit. All four of these moleules violate Kitaigorodsky's suggestion that molecules with centers of symmetry will lie on crystallographic centers of symmetry. There is 5.6% disorder at one of the sites. Most of the I atoms are in contact with
Doyle, Britton, William B, Gleason
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Nitrogenase: a general hydrogenator of small molecules
Chemical Communications, 2013Nitrogenase naturally converts N2 to NH3, but it also hydrogenates a variety of small molecules, in many cases requiring multiple electrons plus protons for each catalytic cycle. A general mechanism, arising from many density functional calculations and simulations, is proposed to account for all of these reactions.
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Generating Function Methods in Single-Molecule Spectroscopy
Accounts of Chemical Research, 2006Certain single-molecule measurements record a time series of individual physical events. Examples of such events include the emission of single photons or discrete fluctuations of molecular state (as in fluorescence blinking or spectral diffusion).
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ChemTSv2 : Functional molecular design using de novo molecule generator
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2023Shoichi Ishida +2 more
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Optical tweezers in single-molecule biophysics
Nature Reviews Methods Primers, 2021Carlos J Bustamante +2 more
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Next Generation Small Molecules
Clinical Lymphoma Myeloma and Leukemia, 2017openaire +1 more source
Generative Art of Nature - Molecules
2012One of the central concept in chemistry is the concept of molecular structure and one of the central problems in chemistry is the deduction of molecular properties from the structure of the molecule.
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