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  • Chemical Physics Letters
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  • 1
    Article
    Article
    First principles electronic structure and optical properties of the Zintl compound Eu3In2P4 (2011)
    Details
    Language: English
    In: Chemical Physics Letters, 18 May 2011, Vol.508(1-3), pp.29-32
    Description: ► Electronic structure and optical properties of the Zintl compound Eu In P . ► Anisotropy of the parallel and perpendicular components in the frequency dependent optical spectra. ► Important role of dipole matrix elements. We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu In P . Eu In P turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4 states in the valence band and unoccupied Eu 5 states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure.
    Keywords: Chemistry
    ISSN: 0009-2614
    E-ISSN: 1873-4448
    DOI: 10.1016/j.cplett.2011.04.003
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  • 2
    Article
    Article
    C-Ha[macron]O/N hydrogen bonded complexes of FKrCCH are stronger than FCCH complexes: Effect of rare gas insertion (2011)
    Details
    Language: English
    In: Chemical Physics Letters, Oct 27, 2011, Vol.515(4-6), p.206(4)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2011.09.022 Byline: Prashant Chandra Singh Abstract: Display Omitted Author Affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India Article History: Received 15 June 2011; Accepted 6 September 2011
    ISSN: 0009-2614
    Source: Cengage Learning, Inc.
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  • 3
    Article
    Article
    Improved Le Sech wavefunctions for two-electron atomic systems (2015)
    Details
    Language: English
    In: Chemical Physics Letters, 16 October 2015, Vol.639, pp.248-253
    Description: Comparison of the exchange-correlation potential calculated for Le Sech density ( ), modified Le Sech density ( ) and for the density given in ( ) and for the accurate density of Umrigar and Gonze ( ). For two electron atoms the ground-state wavefunctions of the form where and are the coordinates of two electrons and = | − |, is made accurate by optimizing , and ( ). This is done by solving a variationally derived equation for ( ) and optimizing and to minimize 〈 〉. This wavefunction gives accurate energies and other properties of these systems.
    Keywords: Chemistry
    ISSN: 0009-2614
    E-ISSN: 1873-4448
    DOI: 10.1016/j.cplett.2015.09.040
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  • 4
    Article
    Article
    Gd-doped BiFeO.sub.3 nanoparticles - A novel material for highly efficient dye-sensitized solar cells (2013)
    Details
    Language: English
    In: Chemical Physics Letters, June 14, 2013, Vol.574, p.71(7)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2013.04.046 Byline: Gurmeet Singh Lotey, N.K. Verma Abstract: Article History: Received 17 March 2013; Accepted 19 April 2013
    ISSN: 0009-2614
    Source: Cengage Learning, Inc.
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  • 5
    Article
    Article
    Understanding the applicability and limitations of Wang–Landau method for biomolecules: Met-enkephalin and Trp-cage (2011)
    Details
    Language: English
    In: Chemical Physics Letters, 06 October 2011, Vol.514(4-6), pp.357-361
    Description: Wang–Landau method, Density of states, Trp-cage. ► High accuracy conformational sampling of biomolecules. ► Convergence and precision of Wang Landau method. ► Density of states and thermodynamic properties of peptides. ► Met-enkephalin and Trp-cage. Wang–Landau (WL) method is an efficient way to calculate density of states (DOS), thermodynamic and structural properties of a system. In this work, two different flavors of WL method, its original implementation and the method of Belardinelli et al., are applied to met-enkephalin and Trp-cage to understand their efficacy and limitations. Accurate thermodynamic and structural quantities are calculated for both the peptides considered. For Trp-cage, fragmenting the energy range into different parts and determining DOS for each part is found to be a feasible way to use WL method. The problem of low temperature sampling of WL method is discussed.
    Keywords: Chemistry
    ISSN: 0009-2614
    E-ISSN: 1873-4448
    DOI: 10.1016/j.cplett.2011.08.053
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  • 6
    Article
    Article
    Energetic and structural properties of different conformations of merocyanine and its protonated forms (2015)
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    Language: English
    In: Chemical Physics Letters, July 16, 2015, Vol.633, p.287(5)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2015.06.006 Byline: Rahul Singh, Michael C. Bohm, Ganesh Balasubramanian Abstract: Author Affiliation: (a) Department of Mechanical Engineering, Iowa State University, Ames, IA 50011, USA (b) Eduard-Zintl-Institut fur Anorganische und Physikalische Chemie, Technische Universitat Darmstadt, D-64287 Darmstadt, Germany Article History: Received 7 January 2015; Accepted 1 June 2015
    ISSN: 0009-2614
    Source: Cengage Learning, Inc.
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  • 7
    Article
    Article
    Morphology of polymer networks formed in the chiral and non-chiral phases of an antiferroelectric liquid crystal (2015)
    Details
    Language: English
    In: Chemical Physics Letters, 16 November 2015, Vol.641, pp.80-83
    Description: We introduced photo-polymer networks into the various liquid crystalline phases of the antiferroelectric liquid crystal AS612 and studied the effects of these networks by measuring the temperature dependence of the Bragg wavelengths selectively reflected. After polymerization, the decrease in Bragg wavelengths with respect to the original values is consistent with a shorter helical pitch due to polymer network shrinkage. Also, by removing the liquid crystalline material, we are able to image the residual polymer network using scanning electron microscopy and polarized light microscopy. The polymer strands are a few microns thick and the networks show both chiral and non-chiral features.
    Keywords: Chemistry
    ISSN: 0009-2614
    E-ISSN: 1873-4448
    DOI: 10.1016/j.cplett.2015.10.047
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  • 8
    Article
    Article
    Exploring connections between phase-modulated heteronuclear dipolar decoupling schemes in solid-state NMR (2013)
    Details
    Language: English
    In: Chemical Physics Letters, Jan 29, 2013, Vol.556, p.325(5)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2012.11.016 Byline: Venus Singh Mithu, Perunthiruthy K. Madhu Abstract: Display Omitted Author Affiliation: Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India Article History: Received 24 September 2012; Accepted 7 November 2012
    Keywords: Nuclear Magnetic Resonance
    ISSN: 0009-2614
    Source: Cengage Learning, Inc.
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  • 9
    Article
    Article
    Nickel antimony oxide (NiSb2O6): A fascinating nanostructured material for gas sensing application (2016)
    Details
    Language: English
    In: Chemical Physics Letters, 16 February 2016, Vol.646, pp.41-46
    Description: Fabrication of nanocrystalline NiSb O thin films via sol–gel spin coating method towards the development of liquefied petroleum gas (LPG) sensor operable at room temperature (25 °C) is being reported. Nanostructural, surface morphological and optical properties of trirutile-type NiSb O have been investigated in order to explore the parameters of interest. The crystallite size has been found to be 19 nm. A detailed sensing performance (sensitivity, sensor response, response and recovery times, reproducibility and long term stability) of NiSb O nanostructures grown on alumina substrate has been investigated.
    Keywords: Chemistry
    ISSN: 0009-2614
    E-ISSN: 1873-4448
    DOI: 10.1016/j.cplett.2016.01.005
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  • 10
    Article
    Article
    Crystal growth and characterization of Mn.sup.2+ doped tripotassium citrate (2014)
    Details
    Language: English
    In: Chemical Physics Letters, August 28, 2014, Vol.610-611, p.98(5)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.cplett.2014.07.020 Byline: Ram Kripal, Manju Singh Abstract: Author Affiliation: EPR Laboratory, Department of Physics, University of Allahabad, Allahabad 211002, India Article History: Received 13 June 2014; Accepted 8 July 2014
    ISSN: 0009-2614
    Source: Cengage Learning, Inc.
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