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  1. Electronic Interactions Between the Receptor-Binding Domain of Omicron Variants and Angiotensin-Converting Enzyme 2: A Novel Amino Acid–Amino Acid Bond Pair Concept

    Article • Molecules, May 2025, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

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

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  3. Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

    Article • International Journal of Molecular Sciences, September 2024, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  4. Bond strength between receptor binding domain of spike protein and human angiotensin converting enzyme-2 using machine learning

    Article • BME Horizon, June 2024, Science Exploration Press

    Curators Distinguished Professor Wai-Yim Ching

  5. Effects of Na/K–Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry B, March 2024, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  6. The effect of the bonding, and lattice distortion on the lattice thermal conductivity.

    Article • Journal of Applied Physics, February 2024, American Institute of Physics

    Curators Distinguished Professor Wai-Yim Ching, Sahib Hasan

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

    Article • Metals, November 2023, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  8. Thermodynamics of surface and oxygen vacancy in rare earth stannates by first‐principles calculations

    Article • Journal of the American Ceramic Society, August 2023, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  9. Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

    Article • Crystals, July 2023, MDPI AG

    Layla Shafei, Curators Distinguished Professor Wai-Yim Ching

  10. Mechanical properties of super-soft biomolecular systems: application to twenty solvated canonical amino acids

    Article • BME Horizon, July 2023, Science Exploration Press

    Curators Distinguished Professor Wai-Yim Ching

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

    Article • Biomedicines, February 2023, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  12. Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

    Article • Materials, January 2023, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  13. Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  14. Impact of BA.1, BA.2, and BA.4/BA.5 Omicron Mutations on Therapeutic Monoclonal Antibodies

    Article • December 2022, Cold Spring Harbor Laboratory Press

    Curators Distinguished Professor Wai-Yim Ching

  15. Unveil surface stability and oxygen diffusion of rare‐earth zirconate pyrochlores by density functional theory

    Article • Journal of the American Ceramic Society, December 2022, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  16. Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein

    Article • Microorganisms, October 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  17. Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex

    Article • International Journal of Molecular Sciences, September 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

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

    Article • Crystals, August 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  19. Effect of Delta and Omicron mutations on the RBD-SD1 domain of the Spike protein in SARS-CoV-2 and the Omicron mutations on RBD-ACE2 interface complex

    Article • July 2022, Cold Spring Harbor Laboratory Press

    Curators Distinguished Professor Wai-Yim Ching

  20. Multi-modal Approach to Modeling Creep Deformation in Nickel-base Superalloy

    Article • June 2022, Office of Scientific and Technical Information (OSTI)

    Curators Distinguished Professor Wai-Yim Ching

  21. Atomic-scale Quantum Chemical Calculation of Omicron Mutations Near Cleavage Sites of the Spike Protein

    Article • June 2022, Cold Spring Harbor Laboratory Press

    Curators Distinguished Professor Wai-Yim Ching

  22. Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant

    Article • The Journal of Physical Chemistry Letters, April 2022, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  23. First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

    Article • Materials, April 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  24. Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2

    Article • International Journal of Molecular Sciences, March 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  25. Delta Variant with P681R Critical Mutation Revealed by Ultra-Large Atomic-Scale Ab Initio Simulation: Implications for the Fundamentals of Biomolecular Interactions

    Article • Viruses, February 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  26. Binding Interactions between RBD of Spike-Protein and Human ACE2 in Omicron variant

    Article • February 2022, Cold Spring Harbor Laboratory Press

    Curators Distinguished Professor Wai-Yim Ching

  27. Computational Design of Miniproteins as SARS-CoV-2 Therapeutic Inhibitors

    Article • International Journal of Molecular Sciences, January 2022, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  28. First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

    Article • Materials & Design, November 2021, Elsevier

    Curators Distinguished Professor Wai-Yim Ching

  29. Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

    Article • Polymers, October 2021, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  30. First-Principles Simulation of Dielectric Function in Biomolecules

    Article • Materials, October 2021, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  31. Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation

    Article • Journal of Chemical Information and Modeling, August 2021, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  32. Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

    Article • ACS Omega, July 2021, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching, Saro San

  33. DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

    Article • Crystals, May 2021, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching, Layla Shafei

  34. Key Interacting Residues Between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamic Simulation and Density Functional Calculation

    Article • May 2021, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  35. Ceramic Genomics: Total Bond Order Density

    Article • January 2021, Elsevier

    Curators Distinguished Professor Wai-Yim Ching

  36. Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

    Article • December 2020, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  37. Density Functional Theory Study of Single Metal Atoms Embedded into MBene for Electrocatalytic Conversion of N2 to NH3

    Article • ACS Applied Nano Materials, September 2020, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  38. Ab Initio Study of Hydrolysis Effects in Single and Ion-Exchanged Alkali Aluminosilicate Glasses

    Article • The Journal of Physical Chemistry B, August 2020, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  39. Thermodynamic Dissection of the Intercalation Binding Process of Doxorubicin to dsDNA with Implications of Ionic and Solvent Effects

    Article • The Journal of Physical Chemistry B, August 2020, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  40. Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

    Article • AIP Advances, July 2020, American Institute of Physics

    Curators Distinguished Professor Wai-Yim Ching

  41. Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

    Article • npj Computational Materials, May 2020, Springer Science + Business Media

    Curators Distinguished Professor Wai-Yim Ching, Saro San

  42. Effects of the halogenated imidazolate linker on the fundamental properties of amorphous zeolitic imidazolate frameworks

    Article • Journal of Non-Crystalline Solids, May 2020, Elsevier

    Curators Distinguished Professor Wai-Yim Ching

  43. Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  44. Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  45. Unraveling the effects of linker substitution on structural, electronic and optical properties of amorphous zeolitic imidazolate frameworks-62 (a-ZIF-62) glasses: a DFT study

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  46. Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement

    Article • ACS Combinatorial Science, November 2019, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching, Saro San

  47. Electronic structure and mechanical properties of crystalline precipitate phases M23C6(M=Cr, W, Mo, Fe) in Ni-based superalloys

    Article • Materials Research Express, November 2019, Institute of Physics Publishing

    Curators Distinguished Professor Wai-Yim Ching, Saro San

  48. Origin of the existence of inter‐granular glassy films in β‐Si 3 N 4

    Article • Journal of the American Ceramic Society, October 2019, Wiley

    Curators Distinguished Professor Wai-Yim Ching, Saro San, Layla Shafei

  49. Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

    Article • AIP Advances, July 2019, American Institute of Physics

    Curators Distinguished Professor Wai-Yim Ching, Khagendra Baral

  50. Total Bond Order Density as a Quantum Mechanical Metric for Materials Design: Application to Chalcogenide Crystals

    Article • June 2019, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  51. Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

    Article • Applied Sciences, February 2019, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  52. Structural, electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues

    Article • Journal of the American Ceramic Society, January 2019, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  53. First-Principles Calculation

    Article • January 2019, Springer Science + Business Media

    Curators Distinguished Professor Wai-Yim Ching

  54. Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  55. Understanding the atomistic origin of hydration effects in single and mixed bulk alkali-silicate glasses

    Article • Journal of the American Ceramic Society, July 2018, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  56. Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study

    Article • Cement and Concrete Research, July 2018, Elsevier

    Curators Distinguished Professor Wai-Yim Ching

  57. Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals

    Article • Journal of the American Ceramic Society, May 2018, Wiley

    Saro San, Curators Distinguished Professor Wai-Yim Ching

  58. First‐principles study in an inter‐granular glassy film model of silicon nitride

    Article • Journal of the American Ceramic Society, March 2018, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  59. Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  60. Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite

    Article • The Journal of Physical Chemistry C, December 2017, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  61. Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 ...

    Article • Royal Society Open Science, December 2017, Royal Society Publishing

    Curators Distinguished Professor Wai-Yim Ching

  62. Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

    Article • The Journal of Physical Chemistry A, October 2017, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  63. Electronic structures and physical properties of Na2O doped silicate glass

    Article • Journal of Applied Physics, June 2017, American Institute of Physics

    Curators Distinguished Professor Wai-Yim Ching

  64. Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA

    Article • The Journal of Physical Chemistry B, June 2017, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  65. The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology

    Article • The Journal of Physical Chemistry A, June 2017, American Chemical Society (ACS)

    Curators Distinguished Professor Wai-Yim Ching

  66. Structure and properties of hydrogrossular mineral series

    Article • Journal of the American Ceramic Society, June 2017, Wiley

    Curators Distinguished Professor Wai-Yim Ching

  67. Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins

    Article • Polymers, February 2014, MDPI AG

    Curators Distinguished Professor Wai-Yim Ching

  68. Densification of a continuous random network model of amorphous SiO2glass

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  69. Spectroscopic properties of crystalline elemental boron and the implications on B11C–CBC

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Curators Distinguished Professor Wai-Yim Ching

  70. Application to Biomolecular Systems

    Article • May 2012, Oxford University Press (OUP)

    Curators Distinguished Professor Wai-Yim Ching