Results 211 to 220 of about 2,182,736 (268)
Large-Scale Molecular Dynamics of Anion-Exchange Membranes: Molecular Structure of QPAF-4 and Water Transport. [PDF]
Membranes (Basel)Nagai T, Kawaida T, Yoshida K.
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Science, 1972
The molecular configuration of lysergic acid diethylamide (LSD) in crystals of the iodobenzoate has been determined by using x-ray diffraction techniques. The configuration shows strain and steric hindrance and the conformation is fixed. Some of the implications of this for the hallucinogenic activity of LSD are discussed.
R W, Baker +3 more
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The molecular configuration of lysergic acid diethylamide (LSD) in crystals of the iodobenzoate has been determined by using x-ray diffraction techniques. The configuration shows strain and steric hindrance and the conformation is fixed. Some of the implications of this for the hallucinogenic activity of LSD are discussed.
R W, Baker +3 more
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The Molecular Structures of Triaminosilanes
Chemische Berichte, 1997AbstractThe structural chemistry of a series of triaminosilanes XSi(NR2)3 has been investigated in order to determine the ground‐state configuration and conformation of these molecules. Theoretical studies and analogy with the isoelectronic XP(NR2)3 (X = CH2, O, Se, NSiMe3 etc.) and P(NR2)3 molecules suggest structures of Cs or C3 symmetry, with small ...
Huber, G +3 more
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Structure of molecular liquids
Physical Review E, 1995We present a method for calculating, by computer simulation, the direct correlation function c(1,2) for a molecular liquid in the form of a spherical harmonic expansion. This allows us to test, at the most fundamental level, predictions of the structure of molecular liquids using density functional and integral equation approaches.
Allen, MP +3 more
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Molecular Structure of Thiourea
The Journal of Physical Chemistry A, 2012The molecular structure of thiourea has been investigated under C(s), C(2), and C(2v) symmetry constraints. At the coupled-cluster level in conjunction with a triple-ζ basis set, only the C(2) conformer has been found to be a real minimum on the potential energy surface.
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On the molecular structure of HOOO
The Journal of Chemical Physics, 2012The molecular structure of trans, planar hydridotrioxygen (HOOO) has been examined by means of isotopic spectroscopy using Fourier transform microwave as well as microwave-millimeter-wave double resonance techniques, and high-level coupled cluster quantum-chemical calculations.
Michael C, McCarthy +4 more
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Nephrotoxicity and Molecular Structure
Xenobiotica, 1975The nephrotoxicity of a number of aminophenols, quinols and catechols has been assessed from the extent of necrosis of proximal convoluted tubules produced by intravenous injection in rats, and the toxicity correlated with the oxidation-reduction potentials of the compounds.
I C, Calder +6 more
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Inference of molecular structure
Proceedings of the 1974 annual conference on XX - ACM '74, 1974The Heuristic DENDRAL Program focuses on (1) understanding the processes of scientific inference in problems involving the induction of hypotheses from empirical data, and (2) implementation of a heuristic program for solving such problems in a domain of biomedical interest.
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The molecular structure of collagen
Journal of Molecular Biology, 1961This paper describes in detail our work on the structure of collagen which we have already outlined elsewhere ( Rich & Crick, 1955 ). The main substance of the paper is: (1) a demonstration that, given certain assumptions, only two basic types of structures are possible for collagen; (2) detailed work on the coordinates and Fourier ...
A, RICH, F H, CRICK
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Molecular Structure of Proline
Chemistry – A European Journal, 2004AbstractThe molecular structures of the two lowest‐energy conformers of proline, Pro‐I and Pro‐II, have been characterized by ab initio electronic structure computations. An extensive MP2/6‐31G* quartic force field for Pro‐I, containing 62 835 unique elements in the internal coordinate space, was computed to account for anharmonic vibrational effects ...
Wesley D, Allen +2 more
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