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Dasari LVK Prasad
PhD (University of Hyderabad)
Associate Professor, Department of Chemistry
Research Interest
At the intersection of chemistry and physics, we explore molecules, minerals, and materials using theory and computation. Our focus includes electronic structure, bonding, lattice dynamics, phase transitions, and superconductivity. We also develop predictive tools for crystal structures and materials design, applying data-mining strategies within the materials-genome framework to guide synthesis.
Office
SL 305,
Department of Chemistry
IIT Kanpur,
Kanpur 208016
Office Phone: 0512-259-7295 (O)
Email: dprasad[AT]iitk.ac.in
Specialization
Chemistry and Physics of Condensed Matter — Theory and Computations
Education
PhD (2008), University of Hyderabad
Teaching Area
Physical Chemistry
Solid-State Chemistry
Computational Materials
Selected Publications
K4 Carbon Modifications by Modulating Phonon Eigenvectors, J. Comput. Chem. 46, e70261:1-13 (2025).
Acidic microhydrated Portlandite Ca2+(OH−)(H2O)2: Temperature driven cyclic to acyclic hydrogen-bonding networks, Polyhedron 279, 117665 (2025).
Structural Phase Transitions in Perovskite BaCeO3 with Data Mining and First-Principles Theoretical Calculations, J. Phys. Chem. C, 128, 4766-4778 (2024).
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, J. Phys. Chem. C 123, 233-249 (2019).
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).
Professional Experience
IIT Kanpur, 2013–,
Cornell, Ithaca, New York, USA, 2011–2013
Max Planck Institute for Solid State Research, Stuttgart, Germany, 2009–2011
Indian Institute of Science, Bengaluru, India, 2005–2009
Current Research
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.