Douglas A. Smith
University of Toledo
41 Papers
502 Citations
Douglas A. Smith is an academic researcher from University of Toledo. The author has contributed to research in topics: Intramolecular force & Ab initio. The author has an hindex of 16, co-authored 41 publications. Previous affiliations of Douglas A. Smith include Concurrent Technologies Corporation & Carnegie Mellon University.
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Papers
Ab initio studies of free and monohydrated carboxylic acids in the gas phase
TL;DR: In this article, the MP2/6-31G* geometry optimizations were used to reproduce the available experimental gas-phase structures for simple carboxylic acids, R-COOH (R=methyl, ethyl, vinyl, phenyl, and hydroxyphenyl), and the monohydrates of acetic and benzoic acids.
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Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates
TL;DR: In this paper, a general-purpose neural network is used to predict the glass transition temperature to within 10 K of experimentally reported values, which can be extended to any property for which quality data are available.
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Design, synthesis, and neurochemical evaluation of 2-amino-5-(alkoxycarbonyl)-3,4,5,6-tetrahydropyridines and 2-amino-5-(alkoxycarbonyl)-1,4,5,6-tetrahydropyrimidines as M1 muscarinic receptor agonists.
Philip G. Dunbar,Graham J. Durant,Taikyun Rho,B. Ojo,James J. Iii Huzl,Douglas A. Smith,Afif A. El-Assadi,Sbeih Sbeih,Dan O. Ngur +8 more
TL;DR: The data indicate the general utility of amidine systems as suitable replacements for the ammonium group of acetylcholine in developing ligands with activity at M1 muscarinic receptors in the central nervous system.
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LiBF4: A mild lewis acid for intramolecular diels-alder reactions.
Douglas A. Smith,K. N. Houk +1 more
TL;DR: In this paper, LiBF 4 provides quantitative yield of the cis-fused cycloadduct in 72 hours at room temperature, and the catalysis is ascribed to the slow release of BF 3 rather than to the lithium cation.
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Structural studies of aromatic amines and the DNA intercalating compounds m -AMSA and o -AMSA: comparison of MNDO, AMI, and PM3 to experimental and ab initio results
TL;DR: In this article, the ability of AM1 and PM3 semi-empirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results.
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