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  1. Monatshefte für Chemie - Chemical Monthly
  2. Monatshefte für Chemie - Chemical Monthly : Volume 142
  3. Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 2, February 2011
  4. DFT calculations of NMR properties for GaP nanotubes
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Monatshefte für Chemie - Chemical Monthly : Volume 148
Monatshefte für Chemie - Chemical Monthly : Volume 147
Monatshefte für Chemie - Chemical Monthly : Volume 146
Monatshefte für Chemie - Chemical Monthly : Volume 145
Monatshefte für Chemie - Chemical Monthly : Volume 144
Monatshefte für Chemie - Chemical Monthly : Volume 143
Monatshefte für Chemie - Chemical Monthly : Volume 142
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 12, December 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 11, November 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 10, October 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 9, September 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 8, August 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 7, July 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 6, June 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 5, May 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 4, April 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 3, March 2011
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 2, February 2011
DFT calculations of NMR properties for GaP nanotubes
A DFT study of N-doped AlP nanotubes
Hydrothermal low-temperature preparation and characterization of ZnO nanoparticles supported on natural zeolite as a highly efficient photocatalyst
Determination of molybdenum in biological samples by flame atomic spectrometry after preconcentration on activated carbon
A combined extraction and DFT study on the complexation of the silver cation with dibenzo-18-crown-6
A new aspect of Heck catalyst formation
Structural and electronic features of baicalein and its radicals
Solvent-free, one-pot synthesis of amidoalkyl naphthols by a copper p-toluenesulfonate catalyzed multicomponent reaction
One-pot synthesis of 1,2,4,5-tetrasubstituted and 2,4,5-trisubstituted imidazoles by zinc oxide as efficient and reusable catalyst
Reusable melamine trisulfonic acid-catalyzed three-component synthesis of 7-alkyl-6H,7H-naphtho[1′,2′:5,6]pyrano[3,2-c]chromen-6-ones
Synthetic utility of a heterocyclic o-aminoaldehyde: synthesis of pyrazolopyridopyrimidines, pyrazolonaphthyridines, and pyrazolopyrimidonaphthyridinones
Triphenylphosphine-mediated chemoselective synthesis of functionalized thiazol-2(5H)-ones
Synthesis, spectroscopic characterization, crystal structures, theoretical studies, and antibacterial evaluation of two novel N-phosphinyl ureas
Synthesis and characterization of alternating fluorene–thiophene copolymers bearing ethylene glycol side-chains
Synthesis and characterization of novel thermally stable aromatic and semiaromatic polyamides derived from thiourea-based flexible diacid dichlorides
Monatshefte für Chemie - Chemical Monthly : Volume 142, Issue 1, January 2011
Monatshefte für Chemie - Chemical Monthly : Volume 141
Monatshefte für Chemie - Chemical Monthly : Volume 140
Monatshefte für Chemie - Chemical Monthly : Volume 139
Monatshefte für Chemie - Chemical Monthly : Volume 138
Monatshefte für Chemie - Chemical Monthly : Volume 137
Monatshefte für Chemie - Chemical Monthly : Volume 136
Monatshefte für Chemie - Chemical Monthly : Volume 135
Monatshefte für Chemie - Chemical Monthly : Volume 134
Monatshefte für Chemie - Chemical Monthly : Volume 133
Monatshefte für Chemie - Chemical Monthly : Volume 132
Monatshefte für Chemie - Chemical Monthly : Volume 131
Monatshefte für Chemie - Chemical Monthly : Volume 130
Monatshefte für Chemie - Chemical Monthly : Volume 129
Monatshefte für Chemie - Chemical Monthly : Volume 128

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DFT calculations of NMR properties for GaP nanotubes

Content Provider SpringerLink
Author Mirzaei, Maryam Mirzaei, Mahmoud
Copyright Year 2010
Abstract Density functional theory calculations were performed to investigate representative models of (6,0) zigzag and (4,4) armchair gallium phosphide nanotubes (GaPNTs). Nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 69Ga and 31P atoms of the optimized structures. The calculated CS parameters indicated that the P atoms detect slight changes of electronic environment in the GaPNT structures, but the changes for the Ga atoms are more significant. Moreover, armchair GaPNTs could be considered a more reactive material than the zigzag model for interactions with other atoms or molecules.
Starting Page 111
Ending Page 114
Page Count 4
File Format PDF
ISSN 00269247
Journal Monatshefte für Chemie - Chemical Monthly
Volume Number 142
Issue Number 2
e-ISSN 14344475
Language English
Publisher Springer Vienna
Publisher Date 2011-01-06
Publisher Place Vienna
Access Restriction One Nation One Subscription (ONOS)
Subject Keyword Density functional theory Gallium phosphide Nanotube Chemical shielding Theoretical and Computational Chemistry Physical Chemistry Analytical Chemistry Inorganic Chemistry Organic Chemistry Chemistry/Food Science
Content Type Text
Resource Type Article
Subject Chemistry
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