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95 ta ish

Ish: Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

  1. Elastic constants versus melting temperature in metals

    M. E. Fine, L.D. Brown, H.L. Marcus

    Maqola19846 iqtibos
    ABI

  2. Quantum‐mechanical condensed matter simulations with CRYSTAL

    Roberto Dovesi, Alessandro Erba, Roberto Orlando +8

    Maqola20186 iqtibos
    ABI

  3. BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations

    Daniel Vilela Oliveira, Joachim Laun, Michael F. Peintinger +1

    Maqola20196 iqtibos
    ABI

  4. Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors

    Shakeel Ahmad Khandy, Ishtihadah Islam, Dinesh C. Gupta +2

    Maqola20195 iqtibos
    ABI

  5. Constant-temperature molecular dynamics

    Shūichi Nosé

    Maqola19905 iqtibos
    ABI

  6. Electro-optics of perovskite solar cells

    Qianqian Lin, Ardalan Armin, Ravi Chandra Raju Nagiri +2

    Maqola20145 iqtibos
    ABI

  7. Recent advancements on the sustainable biochar based semiconducting materials for photocatalytic applications: A state of the art review

    P. Bhavani, Murid Hussain, Young‐Kwon Park

    Maqola20214 iqtibos
    ABI

  8. Transport coefficients from first-principles calculations

    Thomas J. Scheidemantel, Claudia Draxl, Timo Thonhauser +2

    Maqola20034 iqtibos
    ABI

  9. Pressure effect on the structural and elastic property of Hf2InC

    Haichuan Chen, Lijun Yang

    Maqola20114 iqtibos
    ABI

  10. Semiconducting materials for photoelectrochemical energy conversion

    Kevin Sivula, Roel van de Krol

    Sharh maqola20163 iqtibos
    ABI

  11. Zur Theorie der spezifischen Wärmen

    P. Debye

    Maqola19123 iqtibos
    ABI

  12. Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer

    K. Kim, Kenneth D. Jordan

    Maqola19943 iqtibos
    ABI

  13. Hardness of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>T</mml:mi></mml:math>-carbon: Density functional theory calculations

    Xing‐Qiu Chen, Haiyang Niu, Cesare Franchini +2

    Maqola20113 iqtibos
    ABI

  14. Computational Simulations of Thermoelectric Transport Properties

    Byungki Ryu, Min‐Wook Oh

    Maqola20163 iqtibos
    ABI

  15. Solving the Christoffel equation: Phase and group velocities

    Jan Jaeken, Stefaan Cottenier

    Maqola20163 iqtibos
    ABI

  16. Elastic anisotropy of crystals

    Christopher M. Kube

    Maqola20163 iqtibos
    ABI

  17. The electronic, elastic and thermodynamic properties of carbon-and nitrogen-doped Hf<sub>2</sub>PB: a theoretical approach

    Heng Zhang, Yong Tang, Xiangli Zhong +4

    Maqola20183 iqtibos
    ABI

  18. <scp>BSSE‐corrected</scp> consistent Gaussian basis sets of <scp>triple‐zeta</scp> valence with polarization quality of the fifth period for <scp>solid‐state</scp> calculations

    Joachim Laun, Thomas Bredow

    Maqola20223 iqtibos
    ABI

  19. Molecular dynamics simulations at constant pressure and/or temperature

    Hans Christian Andersen

    Maqola19802 iqtibos
    ABI

  20. Realising the potential of thermoelectric technology: a Roadmap

    Robert Freer, Anthony V. Powell

    Maqola20192 iqtibos
    ABI

  21. Thermoelectric Properties of p-Type Cu<sub>2</sub>O, CuO, and NiO from Hybrid Density Functional Theory

    Jarno Linnera, Giuseppe Sansone, Lorenzo Maschio +1

    Maqola20182 iqtibos
    ABI

  22. Peculiar electric and photoelectric behavior of lead-containing perovskite-type oxides

    O. I. Prokopalo, I. P. Raevskii, M. A. Malitskaya +3

    Maqola19822 iqtibos
    ABI

  23. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  24. Calculation of debye temperature for crystalline structures—a case study on Ti, Zr, and Hf

    Qing Chen, Bo Sundman

    Maqola20012 iqtibos
    ABI

  25. Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

    Michele Parrinello, A. Rahman

    Maqola19802 iqtibos
    ABI