Our research focus is to understand and predict the electronic structure and properties of materials under ambient to extreme conditions of high temperature and pressure using approximate theoretical quantum mechanical calculations and chemical intuition. The properties of interest range from chemical bonds to super-conductivity. Establishing common threads between the chemistry and physics of materials of interest is one of our emphases.

Chemical and physical properties of a chemical constituent in any state, be it gas, liquid, solid, depend upon its atomic structure. It is of utmost priority, therefore, to have knowledge of its structure, not only to understand the experimental/ theoretical outcomes but also to improve and predict the properties, and design viable novel materials with desired properties. All in all, the structure of matter is the holy grail of the chemistry and physics of materials. It is generally possible to predict the structure of a given chemical composition (gas-phase molecule or crystalline solid) using wavefunction/ density functional theoretical calculations coupled with evolutionary or stochastic structure prediction algorithms. We seek to apply and develop novel theoretical algorithms/models in predicting crystal structures.

Our studies are also aimed at investigating the mechanistic pathways in solid-state structural phase transitions – bond breaking and bond forming in solids, reconstructive, displacive, and order-disorder phase transitions. We are interested in developing theories and computational algorithms to understand the mechanism of atomistic resolution details in solid-state structural phase transitions. One of our long term goals is to design a high-temperature superconducting material, in particular, we are working on low-Z systems within the BCS phonon mediated-superconducting mechanism. In a nutshell our research priorities include the study of electronic structure of materials, phase transitions in complex solids, and superconductivity in low-Z solid state materials.

• Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides, J. Am. Chem. Soc., 138, 14108 ( 2016).

• K₅Mn₃O₆ and Rb₈Mn₅O₁₀, New Charge Ordered Quasi One-Dimensional Oxomanganates (II, III), Z. Anorg. Allg. Chem. 641, 316 (2015).

• Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous? J. Am. Chem. Soc., 136, 3410 (2014).

• Squaroglitter: A 3,4-connected Carbon Net,
  J. Chem. Theory Comput. 9, (2013).

• Evolving Structural Diversity and Metallicity in Compressed Lithium Azide, J. Phys. Chem. C 117, 20838 (2013).

• Lithium amide (LiNH2) under pressure,
  J. Phys. Chem. A 116, 10027 (2012).

• Ionic N–B–N- and B–N–B- Substituted Benzene Analogues: A Theoretical Analysis, J. Am. Chem. Soc., 134, 12252 (2012).

• Deciphering the chemical bonding in anionic thallium clusters,
  J. Am. Chem. Soc., 134, 19884 (2012).

• Synthesis, Crystal Structure and Magnetic Properties of the New One-Dimensional Manganate
  Cs₃Mn₂O₄, J. Am. Chem. Soc., 134, 11734 (2012).

• High-pressure structural evolution of HP-Bi2O3,
  Phys. Rev. B 83, 214102 (2011).

• Stuffed fullerenelike boron carbide nanoclusters,
  Appl. Phys. Lett. 96, 023108 (2010).
  

• Stuffing Improves the Stability of Fullerenelike Boron Clusters,
  Phys. Rev. Lett. 100, 165504 (2008).

• Assistant Professor, Indian Institute of Technology Kanpur, 2013–.

• NSF Postdoctoral Associate, Cornell University, 2011–2013

• Max Planck Society Postdoctoral Research Fellow, MPI-FKF, Stuttgart, 2009–2011;

Office

FB 425,
Department of Chemistry
IIT Kanpur,
Kanpur 208016

Office Phone: 0512-259-7295 (O)

Email: dprasad[AT]iitk.ac.in