scholarly journals BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure Space

2013 ◽  
Vol 53 (3) ◽  
pp. 601-612 ◽  
Author(s):  
Mai A. Hamdalla ◽  
Ion I. Mandoiu ◽  
Dennis W. Hill ◽  
Sanguthevar Rajasekaran ◽  
David F. Grant
Keyword(s):  
Chemical Structure ◽  
Structure Space

scholarly journals Pharmacophore Refinement in the Chemical Structure Space

2008 ◽  
Vol 7 (2) ◽  
pp. 63-70 ◽  
Author(s):  
Satoshi FUJISHIMA ◽  
Yoshimasa TAKAHASHI ◽  
Takashi OKADA
Keyword(s):  
Chemical Structure ◽  
Structure Space

Expanding the Chemical Structure Space of Opto-Electronic Molecular Materials: Unprecedented Push–Pull Chromophores by Reaction of a Donor-Substituted Tetracyanofulvene with Electron-Rich Alkynes

2013 ◽  
Vol 135 (9) ◽  
pp. 3599-3606 ◽  
Author(s):  
Govindasamy Jayamurugan ◽  
Oliver Dumele ◽  
Jean-Paul Gisselbrecht ◽  
Corinne Boudon ◽  
W. Bernd Schweizer ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Molecular Materials ◽  
Structure Space

Detailed Modeling of Structure and Deformation of Glassy Polymers

1986 ◽  
Vol 79 ◽  
Author(s):  
Doros N. Theodorou ◽  
Peter J. Ludovice ◽  
Ulrich W. Suter
Keyword(s):  
Molecular Structure ◽  
Chemical Structure ◽  
Glassy Polymers ◽  
First Principle ◽  
Structure And Properties ◽  
Structure Space ◽  
Basic Understanding ◽  
Macroscopic Properties ◽  
Polymeric Glasses

The molecular structure of macromolecules determines to a very large extent the macroscopic properties of the polymers they make up, and delimits what variations in properties can potentially be effected by processing. It is, therefore, important to understand and to be able to reliably predict the relevant properties of polymers and the limits of these properties upon treatment from the knowledge of the molecular structure of the constituent chains. For many properties of amorphous polymeric glasses correlations have been introduced in the last decades; some of them have been very useful [1–3], but they lack basic understanding of the processes and mechanisms operative in the generation of the properties in question. Their application is, by definition, limited to interpolation in that part of “chemical structure space” used as basis for the correlation. Prediction implies the power of extrapolation and, consequently, some use of first-principle methods. Remarkably little such work [1, 4–6] has been done to date on amorphous polymeric glasses. We have recently begun to investigate the atomistic-level modeling of structure and properties of amorphous, “fully relaxed” polymeric glasses [7–9].

On the intrinsic dimensionality of chemical structure space

Chemosphere ◽  
1988 ◽  
Vol 17 (8) ◽  
pp. 1617-1630 ◽  
Author(s):  
G.D. Veith ◽  
B. Greenwood ◽  
R.S. Hunter ◽  
G.J. Niemi ◽  
R.R. Regal
Keyword(s):  
Chemical Structure ◽  
Structure Space ◽  
Intrinsic Dimensionality

scholarly journals A Framework for Automated Structure Elucidation from Routine NMR Spectra

2021 ◽  
Author(s):  
Zhaorui Huang ◽  
Michael S Chen ◽  
Cristian P Pacheco Woroch ◽  
Thomas Markland ◽  
Matthew Kanan
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
Chemical Structure ◽  
Structure Space

Methods to automate structure elucidation that can be applied broadly across chemical structure space have the potential to greatly accelerate chemical discovery. NMR spectroscopy is the most widely used and...

Inelastic Electron-Matter Interactions

1978 ◽  
Vol 36 (3) ◽  
pp. 259-267
Author(s):  
J. Silcox
Keyword(s):  
Electron Microscope ◽  
Energy Loss ◽  
Chemical Structure ◽  
Inelastic Electron ◽  
Primary Concern ◽  
Unique Probe ◽  
Introductory Paper ◽  
Elastic Processes ◽  
Experimental Level ◽  
Inelastic Processes

In this introductory paper, my primary concern will be in identifying and outlining the various types of inelastic processes resulting from the interaction of electrons with matter. Elastic processes are understood reasonably well at the present experimental level and can be regarded as giving information on spatial arrangements. We need not consider them here. Inelastic processes do contain information of considerable value which reflect the electronic and chemical structure of the sample. In combination with the spatial resolution of the electron microscope, a unique probe of materials is finally emerging (Hillier 1943, Watanabe 1955, Castaing and Henri 1962, Crewe 1966, Wittry, Ferrier and Cosslett 1969, Isaacson and Johnson 1975, Egerton, Rossouw and Whelan 1976, Kokubo and Iwatsuki 1976, Colliex, Cosslett, Leapman and Trebbia 1977). We first review some scattering terminology by way of background and to identify some of the more interesting and significant features of energy loss electrons and then go on to discuss examples of studies of the type of phenomena encountered. Finally we will comment on some of the experimental factors encountered.

Chemical structure of diamond-like carbon thin films

1990 ◽  
Vol 48 (4) ◽  
pp. 710-711
Author(s):  
N.-H. Cho ◽  
K.M. Krishnan ◽  
D.B. Bogy
Keyword(s):  
Electrical Resistivity ◽  
Chemical Structure ◽  
Diamond Like Carbon ◽  
Chemical Structures ◽  
Sputtering Power ◽  
Data Aquisition ◽  
Equilibrium Phases ◽  
Electron Energy Loss ◽  
Power Densities ◽  
Preparation Techniques

Diamond-like carbon (DLC) films have attracted much attention due to their useful properties and applications. These properties are quite variable depending on film preparation techniques and conditions, DLC is a metastable state formed from highly non-equilibrium phases during the condensation of ionized particles. The nature of the films is therefore strongly dependent on their particular chemical structures. In this study, electron energy loss spectroscopy (EELS) was used to investigate how the chemical bonding configurations of DLC films vary as a function of sputtering power densities. The electrical resistivity of the films was determined, and related to their chemical structure.DLC films with a thickness of about 300Å were prepared at 0.1, 1.1, 2.1, and 10.0 watts/cm2, respectively, on NaCl substrates by d.c. magnetron sputtering. EEL spectra were obtained from diamond, graphite, and the films using a JEOL 200 CX electron microscope operating at 200 kV. A Gatan parallel EEL spectrometer and a Kevex data aquisition system were used to analyze the energy distribution of transmitted electrons. The electrical resistivity of the films was measured by the four point probe method.

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