Publications

Full List of Publications

  1. An Extended Rudolph Diagram: B3H5 and B3H6+ relate 3D-, 2D-, 1D- and 0D-boron allotropes
    R. Chaliha, D. S. Perumalla, K. Yadav, D. L. V. K. Prasad, and E. D. Jemmis
    Inorg. Chem. 63, 10954-10966 (2024).
  2. Mechanical properties and behavior of the Ti–45Nb alloy subjected to extreme conditions
    D. Zagorac, D. L. V. K. Prasad, T. Škundrić, K. Yadav, S. Singh, S. Laketić, J. Zagorac, M. Momčilović, and I. Cvijović-Alagić
    CrystEngComm, 26, 2989-3004 (2024).
  3. Structural Phase Transitions in Perovskite BaCeO3 with Data Mining and First-Principles Theoretical Calculations
    F. Naaz, M. S. Chauhan, K. Yadav, S. Singh, A. Kumar and D. L. V. K. Prasad
    J. Phys. Chem. C, 128, 4766-4778 (2024) and its ePrint at arXiv:2301.05691.
  4. Data-mining and High-throughput Approaches to Predict Novel Perovskite Materials
    F. Naaz and D. L. V. K. Prasad
    Bull. Am. Phys. Soc. B60, 309 (2024).
  5. Organochalcogen substituted dimesityl borane-imidazoles as fluorogenic fluoride and cyanide sensors in aqueous media
    S. Parveen, F. Naaz, D. L. V. K. Prasad and G. Anantharaman
    Analyst 148, 2362-2374 (2023).
  6. Cyclic Palladium Formamidinate: Synthesis, Structure, Reactivity, and Application to Suzuki–Miyaura Cross-Coupling
    V. Gupta, S. Singh, S. K. Sachan, B. Maurya, S. Char, D. L. V. K. Prasad, and G. Anantharaman
    Inorg. Chem. 61, 3811-3815 (2022).
  7. On the Solvent and Temperature Driven Stereoselectivity of the Diels-Alder Cycloaddition Reactions of
    Furan with Maleic Anhydride and Maleimide
    V. K. Yadav, D. L. V. K. Prasad, A. Yadav, and K. Yadav
    J. Phys. Org. Chem. 34, 4131:1-8 (2021) and its ePrint at ChemRxiv.11410059.
  8. Energy Landscapes 2019
    Dejan B. Zagorac, David J. Wales, Christian J. Schön, and D. L. V. K. Prasad
    Journal of Innovative Materials in Extreme Conditions, 1, 2-6 (2020).
  9. Combined Experimental and Theoretical Insights into the Synergistic Effect of Cerium Doping and
    Oxygen Vacancies in BaZrO3-δ Hollow Nanospheres for Efficient Photocatalytic Hydrogen Production
    A. S. Patra, M. S. Chauhan, S. Keene, G. Gogoi, K. A. Reddy, S. Ardo, D. L. V. K. Prasad, and M. Qureshi
    J. Phys. Chem. C 123, 233-249 (2019).
  10. On the thermodynamic control of ring opening of 4-substituted 1, 3, 3-tris-carbethoxycyclobutene and
    the role of the C-3 substituent in masking the kinetic torquoselectivity
    V. Yadav, D. L. V. K. Prasad, A. Yadav, M. L. N. Rao
    ChemRxiv.7791146 (2019).
  11. On the conrotatory ring opening of 3-carbomethoxycyclobutene vis-à-vis 3-carbomethoxy-1,
    2-benzocyclobutene and the predominant inward opening of 3-dimethylaminocarbonyl-1, 2-benzocyclobutene
    V. Yadav, D. L. V. K. Prasad, A. Yadav, M. L. N. Rao
    ChemRxiv.7094003 (2018).
  12. Electron-Phonon Coupling in Ag-Au Alloys
    S. Singh and D. L. V. K. Prasad
    Bulletin of the American Physical Society (2019). See Page 1236 and PP 1333.
  13. Ag-Au alloys BCS-like Superconductors?
    S. Singh, S. Char, D. L. V. K. Prasad
    *This study featured in Hindustan Times — HTDS
    arXiv:1812.09308 (2018).
  14. An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes
    A. Yadav, D. L. V. K. Prasad, and V. K. Yadav
    ChemRxiv.5743305 (2017).
  15. Y. Tsuji, D. L. V. K. Prasad, N. W. Ashcroft, and R. Hoffmann
    Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides
    J. Am. Chem. Soc., 138, 14108-14120 (2016).
  16. K5Mn3O6 and Rb8Mn5O10, New Charge Ordered Quasi One-Dimensional Oxomanganates (II, III)
    J. Nuss, D. L. V. K. Prasad, and M. Jansen
    Z. Anorg. Allg. Chem. 641, 316-321 (2015).
  17. Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous
    K. AlKaabi, D. L. V. K. Prasad, Peter Kroll, N. W. Ashcroft and R. Hoffmann
    J. Am. Chem. Soc., 136, 3410 (2014).
  18. Evolving Structural Diversity and Metallicity in Compressed Lithium Azide
    D. L. V. K. Prasad, N. W. Ashcroft, and R. Hoffmann
    *Mentioned in International Pyrotechnics Society News Letter (Fall 2013), quoting
    "the paper elegantly illustrates how truly extreme conditions and structures can be readily predicted"
    J. Phys. Chem. C 117, 20838 (2013).
  19. Squaroglitter: A 3,4-connected Carbon Net
    D. L. V. K. Prasad, N. M. Gerovac, M. J. Bucknum, and R. Hoffmann
    J. Chem. Theory Comput. 9, 3855 (2013).
  20. Exocyclobutadieneite
    M. J. Bucknum D. L. V. K. Prasad, and E. A. Castro
    J. Math. Chem., 51, 868 (2013).
  21. Lithium amide (LiNH2) under pressure
    D. L. V. K. Prasad, N. W. Ashcroft, and R. Hoffmann
    *Featured in Scientific Writing Showcase at Technical University Munich Language Center
    J. Phys. Chem. A 116, 10027 (2012).
  22. Deciphering the chemical bonding in anionic thallium clusters
    F. Wang, U. Wedig, D. L. V. K. Prasad, and M. Jansen
    J. Am. Chem. Soc., 134, 19884 (2012).
  23. Ionic N-B-N- and B-N-B-Substituted Benzene Analogues: A Theoretical Analysis
    K. AlKaabi, D. L. V. K. Prasad, and R. Hoffmann
    J. Am. Chem. Soc., 134, 12252 (2012).
  24. Synthesis, Crystal Structure and Magnetic Properties of the New One-Dimensional Manganate Cs3Mn2O4
    J. Nuss, M. A. Señaris-Rodriguez, D. L. V. K. Prasad, M. Stahl, and M. Jansen
    J. Am. Chem. Soc., 134, 11734 (2012).
  25. Alternative structure predicted for lithium at ambient pressure
    A. Kulkarni, K. Doll, D. L. V. K. Prasad, J. C. Schön, and M. Jansen
    Phys. Rev. B 84, 172101 (2011).
  26. High- pressure structural evolution of HP-Bi2O3
    T. Locherer, D. L. V. K. Prasad, R. Dinnebier, U. Wedig, M. Jansen, G. Garbarino, and T. Hansen
    Phys. Rev. B 83, 214102 (2011).
  27. First isolated hypoelectronic [In6]6- cluster in insulating Csi22In6(SiO4)4
    V. Saltykov, J. Nuss, U. Wedig, D. L. V. K. Prasad, and M. Jansen
    * Selected as one of the hottest articles in Inorganic Chemistry (2011). See also ChemInform
    Z. Anorg. Allg. Chem. 637, 834 (2011).
  28. High-pressure and high-temperature multianvil synthesis of metastable polymorphs of Bi2O3:
    Crystal structure and electronic properties
    S. Ghedia, T. Locherer, R. Dinnebier, D. L. V. K. Prasad, U. Wedig, M. Jansen and A. Senyshyn
    Phys. Rev. B 82, 024106 (2010).
  29. Metastable Bi2O3 Polymorphs obtained by High Pressure and High Temperature
    T. Locherera, S. Ghedia, A. Senyshyn, D.L.V.K. Prasad, R.Dinnebier, M. Jansen
    Acta Cryst. A66, s198 (2010).
  30. Stuffed fullerenelike boron carbide nanoclusters
    D. L. V. K. Prasad and E. D. Jemmis
    *Also appeared in VJNano (Jan 25, 2010 issue 4).
    Appl. Phys. Lett. 96, 023108 (2010)
  31. Unknowns in the chemistry of boron
    E. D. Jemmis and D. L. V. K. Prasad
    Current Science 95, 1277 (2008). See also at JSTOR or IAS
  32. Stuffing improves the stability of fullerenelike boron clusters
    D. L. V. K. Prasad and E. D. Jemmis
    *Highlighted in Chem. & Eng. News (May 5, 2008 issue 18)
    c&en: Getting Stuffed Improves Stability Of Boron Fullerenes
    Also appeared in VJNano (May 5, 2008 issue 18).
    Phys. Rev. Lett. 100, 165504 (2008).
  33. SixC1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids?
    A. Aravindh et al.
    Solid State Comm. 144, 273 (2007).
  34. Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ring
    D. Usharani, D. L. V. K. Prasad, J. F. Nixon, and E. D. Jemmis
    J. Comp. Chem. 28, 310 (2007).
  35. Icosahedral B12, macropolyhedral boranes, β-rhombohedral boron and boron-rich solids
    E. D. Jemmis and D. L. V. K. Prasad
    J. Solid State Chem. 179, 2768 (2006).
  36. Boron and MgB2 analogs of fullerenes and carbon nanotubes: A density functional theory study
    D. L. V. K. Prasad and E. D. Jemmis
    *Listed in top 25 J. Mol. Struct. (Theochem) hottest articles during July-December, 2006.
    J. Mol. Struct. (Theochem) 771, 111 (2006).
  37. Electronic structure and bonding of β-rhombohedral boron using cluster fragment approach
    D. L. V. K. Prasad, M. M. Balakrishnarajan, and E. D. Jemmis
    Phys. Rev. B 72, 195102 (2005).