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RESEARCH PAPER · Crystals · 2022

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Sahib Hasan, Paul Rulis, W. Y. Ching

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First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate CrystalsOriginalTowards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory10Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties20First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides5Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes5First principle calculations of structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) perovskite oxides3Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios21What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?11First-principles prediction of yield strength and hardness in body-centered cubic refractory-based medium, high, and super high entropy alloys0Impact of lithium incorporation on the phase evolution and charge transport of Ca2P2O7: A structural, microstructural, and electrical study0Equilibrium Solubility, Optical, and Thermodynamic Properties of (Na, K) Pyrophosphate Solutions at Various Temperatures0

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  1. Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

    Biomedicines · 2023-02-10

    W. Y. Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

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  2. Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

    Metals · 2023-11-29

    Saro San, Sahib Hasan, Puja Adhikari, W. Y. Ching

    Read original paper ↗ ·

  3. First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

    Journal of Applied Physics · 2024-02-22

    Sahib Hasan, Puja Adhikari, Saro San, Paul Rulis, W. Y. Ching

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  4. Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

    Journal of Structural Chemistry · 2024-09-01

    Aleksandr S. Dubok, Denis A. Rychkov

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  5. First principle calculations of structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) perovskite oxides

    Journal of Physics Condensed Matter · 2024-11-27

    R. Larbi, İlhan CANDAN, Azad Cakmak, Omar Sahnoun, Mohammed SAHNOUN

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  6. Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios

    RSC Advances · 2025-01-01

    Sahib Hasan, Puja Adhikari, Saro San, W. Y. Ching

    Read original paper ↗ ·

  7. What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?

    Crystals · 2025-03-16

    Aleksandr S. Dubok, Denis A. Rychkov

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  8. First-principles prediction of yield strength and hardness in body-centered cubic refractory-based medium, high, and super high entropy alloys

    RSC Advances · 2026-01-01

    Sahib Hasan, Puja Adhikari, Khagendra Baral, W. Y. Ching

    Read original paper ↗ ·

  9. Impact of lithium incorporation on the phase evolution and charge transport of Ca2P2O7: A structural, microstructural, and electrical study

    Journal of Alloys and Compounds · 2026-03-30

    Yousra Kachbou, Khalil Azzaoui, Saida Taoussi, Leila Ouachouo, L. Bih, Mohammed Mesrar, Mohammed Zerrouk, Hanane El Badaoui, Rachid Salghi, Mohssin Zekriti, Belkheir Hammouti

    Read original paper ↗ ·

  10. Equilibrium Solubility, Optical, and Thermodynamic Properties of (Na, K) Pyrophosphate Solutions at Various Temperatures

    Journal of Chemical & Engineering Data · 2026-07-30

    Sidi Mohammed Aboufaris El Alaoui, Loubna Ghallali, Mohamed El Guendouzi

    Read original paper ↗ ·
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