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94 ta ish

Ish: Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

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

    Georg Kresse, J. Furthmüller

    Maqola199664 iqtibos
    ABI

  3. Special points for Brillouin-zone integrations

    Hendrik J. Monkhorst, J.D. Pack

    Maqola197660 iqtibos
    ABI

  4. From ultrasoft pseudopotentials to the projector augmented-wave method

    Georg Kresse, Daniel P. Joubert

    Maqola199939 iqtibos
    ABI

  5. The electronic properties of graphene

    A. H. Castro Neto, F. Guinea, N. M. R. Peres +2

    Maqola200939 iqtibos
    ABI

  6. Necessary and sufficient elastic stability conditions in various crystal systems

    Félix Mouhat, François‐Xavier Coudert

    Maqola201416 iqtibos
    ABI

  7. First-principles Phonon Calculations with Phonopy and Phono3py

    Atsushi Togo

    Maqola202212 iqtibos
    ABI

  8. Structural and Electronic Properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>T</mml:mi></mml:math>Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings

    Yu Liu, Gang Wang, Qingsong Huang +2

    Maqola20129 iqtibos
    ABI

  9. First-principles calculations of the ferroelastic transition between rutile-type and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CaCl</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>-type<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>at high pressures

    Atsushi Togo, Fumiyasu Oba, Isao Tanaka

    Maqola20088 iqtibos
    ABI

  10. Detection of individual gas molecules adsorbed on graphene

    F. Schedin, A. K. Geǐm, С. В. Морозов +4

    Maqola20077 iqtibos
    ABI

  11. ShengBTE: A solver of the Boltzmann transport equation for phonons

    Wu Li, Jesús Carrete, Nebil A. Katcho +1

    Maqola20146 iqtibos
    ABI

  12. Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

    Andrew J. Mannix, Xiang‐Feng Zhou, Brian Kiraly +12

    Maqola20154 iqtibos
    ABI

  13. Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

    Zhenhai Wang, Xiang‐Feng Zhou, Xiaoming Zhang +4

    Maqola20154 iqtibos
    ABI

  14. Prediction of a new two-dimensional metallic carbon allotrope

    Xinquan Wang, Handong Li, Jian-Tao Wang

    Maqola20124 iqtibos
    ABI

  15. Black phosphorus field-effect transistors

    Likai Li, Yijun Yu, Guo Jun Ye +6

    Maqola20143 iqtibos
    ABI

  16. Two-Dimensional Metal-Organic Framework Materials: Synthesis, Structures, Properties and Applications

    Gouri Chakraborty, In‐Hyeok Park, Raghavender Medishetty +1

    Sharh maqola20213 iqtibos
    ABI

  17. First-Principles Determination of the Structure of Magnesium Borohydride

    Xiang‐Feng Zhou, Artem R. Oganov, Guang‐Rui Qian +1

    Maqola20123 iqtibos
    ABI

  18. Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH

    Chaohao Hu, Artem R. Oganov, Qiang Zhu +4

    Maqola20133 iqtibos
    ABI

  19. Evolutionary method for predicting surface reconstructions with variable stoichiometry

    Qiang Zhu, Li Li, Artem R. Oganov +1

    Maqola20133 iqtibos
    ABI

  20. USPEX—Evolutionary crystal structure prediction

    Colin W. Glass, Artem R. Oganov, Nikolaus Hansen

    Maqola20063 iqtibos
    ABI

  21. The thermodynamic scale of inorganic crystalline metastability

    Wenhao Sun, Stephen Dacek, Shyue Ping Ong +6

    Maqola20163 iqtibos
    ABI

  22. Thermodynamic limit for synthesis of metastable inorganic materials

    Muratahan Aykol, Shyam Dwaraknath, Wenhao Sun +1

    Maqola20183 iqtibos
    ABI

  23. Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures

    Bohayra Mortazavi, Evgeny V. Podryabinkin, Stephan Roche +3

    Maqola20203 iqtibos
    ABI

  24. Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures

    Mortazavi, Bohayra, Podryabinkin, Evgeny V., Roche, Stephan +3

    Maqola20203 iqtibos
    ABI

  25. Predicting the Electronic and Structural Properties of Two-Dimensional Materials Using Machine Learning

    Ehsan Alibagheri, Bohayra Mortazavi, Timon Rabczuk

    Maqola20213 iqtibos
    ABI