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Ish: Molecular Mechanisms of Thiourea in FAPbI3 Perovskites: Phase Stabilization and Defect Passivation

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996196 iqtibos
    ABI

  2. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee, Weitao Yang, Robert G. Parr

    MaqolaOchiq kirish1988107 iqtibos
    ABI

  3. Density-functional thermochemistry. III. The role of exact exchange

    Axel D. Becke

    Maqola199399 iqtibos
    ABI

  4. Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Maqola199679 iqtibos
    ABI

  5. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Maqola197675 iqtibos
    ABI

  6. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

    M Abraham, Teemu J. Murtola, Roland Schulz +4

    MaqolaOchiq kirish201541 iqtibos
    ABI

  7. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

    Georg Kresse, J. Furthmüller

    Maqola199638 iqtibos
    ABI

  8. Effect of the damping function in dispersion corrected density functional theory

    Stefan Grimme, Stephan Ehrlich, Lars Goerigk

    Maqola201132 iqtibos
    ABI

  9. <i>Ab initio</i>molecular dynamics for liquid metals

    Georg Kresse, J. Häfner

    Maqola199325 iqtibos
    ABI

  10. First principles phonon calculations in materials science

    Atsushi Togo, Isao Tanaka

    MaqolaOchiq kirish201515 iqtibos
    ABI

  11. First-principles Phonon Calculations with Phonopy and Phono3py

    Atsushi Togo

    MaqolaOchiq kirish202215 iqtibos
    ABI

  12. <i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

    Georg Kresse, J. Häfner

    Maqola19949 iqtibos
    ABI

  13. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

    Warren J. Hehre, R. Ditchfield, John A. Pople

    Maqola19727 iqtibos
    ABI

  14. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

    Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1

    Maqola19936 iqtibos
    ABI

  15. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

    William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives

    Maqola19964 iqtibos
    ABI

  16. Achievements, challenges, and future prospects for industrialization of perovskite solar cells

    Chuang Yang, Wenjing Hu, Jiale Liu +6

    Sharh maqola20244 iqtibos
    ABI

  17. A Thiourea Competitive Crystallization Strategy for FA‐Based Perovskite Solar Cells

    Qihang Sun, Binyang Tuo, Ziqiu Ren +5

    Maqola20223 iqtibos
    ABI

  18. A thiourea additive-based quadruple cation lead halide perovskite with an ultra-large grain size for efficient perovskite solar cells

    Jyoti V. Patil, Sawanta S. Mali, Chang Kook Hong

    Maqola20193 iqtibos
    ABI

  19. Effects of thiourea on the perovskite crystallization for fully printable solar cells

    Song-Guk Ko, Gwon-Il Ryu, Byol Kim +4

    Maqola20192 iqtibos
    ABI

  20. Defects engineering for high-performance perovskite solar cells

    Feng Wang, Sai Bai, Wolfgang Tress +2

    Maqola20182 iqtibos
    ABI

  21. Thiourea-Assisted Facile Fabrication of High-Quality CsPbBr<sub>3</sub> Perovskite Films for High-Performance Solar Cells

    Jiayu Bi, Jiarun Chang, Lei Miao +3

    Maqola20222 iqtibos
    ABI

  22. Thiourea Small Molecules Regulated Slow Passivation in MAPbI<sub>3</sub> Thin Films for Enhanced Stability and Performance of Perovskite Solar Cells

    Diksha Thakur, Shou-En Chiang, Russel Cruz Sevilla +3

    Maqola20232 iqtibos
    ABI

  23. 25.71 %‐Efficiency FACsPbI <sub>3</sub> Perovskite Solar Cells Enabled by A Thiourea‐based Isomer

    Yong Li, Yuwei Duan, Jiangshan Feng +20

    Maqola20242 iqtibos
    ABI

  24. Thiourea Suppressing Iodide Oxidation and Passivating Perovskite Surface to Achieve High‐Efficiency Stable Solar Cells

    Guoxin Hua, Xinyue Lin, Yiliang Lai +3

    Maqola20242 iqtibos
    ABI

  25. Calculating Structures and Free Energies of Complex Molecules:  Combining Molecular Mechanics and Continuum Models

    Peter A. Kollman, Irina Massova, Carolina Reyes +12

    Maqola20002 iqtibos
    ABI