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Browsing Theoretical Sciences Unit (TSU) by Title

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  • 2D coordination polymer composed of 1D {Ni-II(mu-O)(mu-H2O)Ni-II}(n) ferromagnetic chains: Modulation of magnetic properties based on dehydration and rehydration 
    Adalikwu, Stephen Adie; Chakraborty, Anindita; Hazra, Arpan; Ghosh, Dibyajyoti; Pati, Swapan Kumar; Maji, Tapas Kumar (Pergamon-Elsevier Science Ltd, 2016)
    Synthesis, single-crystal structure and magnetic properties of a 2D coordination compound [Ni(1,3-ADA) (H2O)](n) (1) is reported which exhibits tunable magnetic behavior based on dehydration-rehydration. 1 shows ferromagnetic ...
  • Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA 
    Narasimhan, Shobhana; de Gironcoli, Stefano (American Physical Society, 2002-02-01)
    The thermal properties of bulk copper are investigated by performing ab initio density functional theory and density functional perturbation theory calculations and using the quasiharmonic approximation for the free energy. ...
  • Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces 
    Narasimhan, Shobhana (Elsevier Science BV, 2001-09-22)
    The interrelationship between surface structure and vibrations is explored for the case of unreconstructed (1 1 0) surfaces of face-centered-cubic (fcc) metals, which show anomalous thermal behavior in the anisotropies of ...
  • Ab initio lattice dynamics of Ag(110) 
    Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)
    The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
  • Ab initio lattice dynamics of Ag(110) 
    Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)
    The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
  • An ab initio study of polytetrahedral packing: the Al-Mg system 
    Narasimhan, Shobhana; Davenport, James W (American Physical Society, 1995-01-01)
    We have performed first-principles local-density-approximation calculations on aluminum-magnesium intermetallic compounds. Experimental studies of this system have shown that complex topologically close-packed structures ...
  • Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States 
    Palazzesi, Ferruccio; Prakash, Meher K.; Bonomi, Massimiliano; Barducci, Alessandro (American Chemical Society, 2015)
    Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in ...
  • Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional 
    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh V.; Wu, Xifan; Klein, Michael L.; Perdew, John P. (Nature Publishing Group, 2016)
    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, ...
  • Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach? 
    Trefz, Benjamin; Das, Subir Kumar; Egorov, Sergei A.; Virnau, Peter; Binder, Kurt (American Institute Physics, 2016)
    We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The ...
  • Activity of Water Oxidation on Pure and (Fe, Ni, and Cu)-Substituted Co3O4 
    Bothra, Pallavi; Pati, Swapan Kumar (American Chemical Society, 2016)
    Co-based oxides have recently emerged as suitable electrocatalysts for the water oxidation reaction due to their low cost and high activity. Here, we present a comparative study of the electrochemical behavior of pure and ...
  • Adaptation in changing environments 
    Devi, Archana (Jawaharlal Nehru Centre for Advanced Scientific ResearchTSU, 2021)
    Abstract not available
  • Adaptation on rugged fitness landscapes 
    S., Sarada (Jawaharlal Nehru Centre for Advanced Scientific ResearchTheoretical Sciences Unit (TSU), 2012)
    We introduce some basic terms pertinent to our work and define the quantities that shall be used in later calculations. For the sake of Figure 1: Schematic representation of a rugged fitness landscape with many fitness ...
  • Adaptive walks and distribution of beneficial fitness effects 
    Seetharaman, Sarada; Jain, Kavita (Wiley-Blackwell, 2014)
    We study the adaptation dynamics of a maladapted asexual population on rugged fitness landscapes with many local fitness peaks. The distribution of beneficial fitness effects is assumed to belong to one of the three extreme ...
  • Adsorption and splitting of H2S on 2D-ZnO1-xNy: first-principles analysis 
    Kouser, Summayya; Waghmare, Umesh V.; Tit, Nacir (Royal Society of Chemistry, 2014)
    We present a thorough analysis of molecular adsorption of a toxic gas, H2S, on pristine, defective and N-substituted 2D-ZnO using first-principles simulations within density functional theory and the parameterized form of ...
  • Aggregates of quadrupolar dyes for two-photon absorption: the role of intermolecular interactions 
    Sanyal, S.; Painelli, A.; Pati, Swapan Kumar; Terenziani, F.; Sissa, C. (Royal Society of Chemistry, 2016)
    We present a theoretical investigation of small aggregates of quadrupolar (A-pi-D-pi-A or D-pi-A-pi-D) charge-transfer dyes, with attention focused on the role of intermolecular interactions in determining their optical ...
  • Aggregation dynamics, structure, and mechanical properties of bigels 
    Di Michele, L.; Fiocco, D.; Varrato, F.; Sastry, Srikanth; Eiser, E.; Foffi, G. (Royal Society of Chemistry, 2014)
    Recently we have introduced bigels, inter-penetrating gels made of two different colloidal species. Even if particles with simple short-range isotropic potential are employed, the selective interactions enable the tunability ...
  • Aging in ferromagnetic ordering: full decay and finite-size scaling of autocorrelation 
    Midya, Jiarul; Majumder, Suman; Das, Subir Kumar (IoP Publishing Ltd, 2014)
    Nonequilibrium dynamics in Ising and Ginzburg-Landau models were studied for a nonconserved order parameter that mimics ordering in ferromagnets. The focus was on the understanding of the decay of the two time (t, tw; t > ...
  • Aliovalent cation ordering, coexisting ferroelectric structures, and electric field induced phase transformation in lead-free ferroelectric Na0.5Bi0.5TiO3 
    Pan, Jaysree; Niranjan, Manish K.; Waghmare, Umesh V. (American Institute Physics, 2016)
    Using first-principles calculations, we show that a specific chemical ordering of Na and Bi in Na0.5Bi0.5TiO3 is responsible for the co-existence of its ferroelectric phases with rhombohedral R3c and monoclinic Cc structures, ...
  • Anharmonic Elastic and Phonon Properties of Si 
    Vanderbilt, D; Taole, S H; Narasimhan, Shobhana (American Physical Society, 1989-09-15)
    A unified framework is suggested for the discussion of anharmonic phonon coupling constants and anharmonic elastic constants in diamond-structure materials. A summary is given, within this framework, of those anharmonic ...
  • Anharmonic self energies of phonons in silicon 
    Narasimhan, Shobhana; Vanderbilt, David (American Physical Society, 1991-02-15)
    We have carried out a realistic ab initio calculation of the contribution of cubic anharmonicity to the inverse lifetime GAMMA and the frequency shift DELTA of phonons in silicon. The cubic coupling constants for phonons ...

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