Our research focus is to understand and predict the electronic structure and properties of molecules, minerals, and 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 bond to superconductivity. Establishing common threads between the chemistry and physics of materials of interest is one of our emphases.

Chemical and physical properties of a chemical substance in any state, be it gas, liquid, solid, depend upon its atomic structure—the arrangement of atoms in space and in turn the atoms are constituted by fundamental particles like electrons. It is of utmost priority, therefore, to have the 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. Until recently, it was perceived that predicting crystal structure for a given composition is one of the biggest challenges in materials science. However, the advent of supercomputers (high performance computing machines) has enabled to make some progress in structure prediction, and it is in general possible to predict the structure of a given chemical composition (gas-phase molecule or crystalline solid) using the first-principles wavefunction/ density functional theoretical calculations coupled with a variety of evolutionary, stochastic, and energy landscape structure prediction algorithms. In addition to these, the knowledge based data mining framework models, the materials genome initiative (MGI) approach adds a new dimension from the data science perspective. We seek to apply and develop novel theoretical algorithms/models in predicting crystal structures and accelerating materials discovery.

Our studies are also aimed at investigating the course of a chemical reaction, 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 atomistic level theories and computational algorithms to understand the mechanism of phase transitions in solid-state materials—elemental solids and alloy compounds. One of our long-term goals is to design a high-temperature superconducting material; in particular, we are working on low-Z systems and other interesting compounds within the BCS phonon mediated-superconducting mechanism. In a nutshell our research priorities include the study of electronic structure and bonding in molecules, crystalline and amorphous solids, and liquidus systems; discovery of improved and novel materials by means of structure prediction algorithms and framework models, phase transitions in complex solids, and superconductivity. For more information, the reader may refer to this preprint, which has some essential elements of this research theme.


The Chief Mentor

D. L. V. K. Prasad

PhD (2002-2008) University of Hyderabad
Research Interest: Chemistry and Physics of Condensed Matter — Theory and Computations

D. L. V. K. Prasad received his PhD degree from University of Hyderabad. During his doctoral studies, he also had conducted research at Indian Institute of Science Bengaluru and continued there for further research as research associate and subsequently joined at Max Planck Institute for Solid State Research, Stuttgart and Cornell University, Ithaca, as a postdoc. In 2013, Prasad joined as an assistant professor in the Department of Chemistry at Indian Institute of Technology Kanpur. His teaching and research interest broadly lies in the areas of physical chemistry and chemistry and physics of molecules, minerals, and materials — Theory and Computations of electronic structure and bonding, lattice dynamics, phase transitions, superconductivity, and crystal structure prediction-materials genome initiative approaches to materials design and synthesis.

Present Students

Subhamoy Char

MSc (2012-2014) Indian Institute of Technology Kanpur
Research Interest: Phase transitions in high temperature intermetallic alloys; electronic structure and stability of amorphous solids and metallic liquids

Subhamoy grew up in Bankura in West Bengal, and studied Bachelor of Science in Chemistry (Honors) at the University of Burdwan, and subsequently moved to northwest from Bengal to IIT Kanpur, where he obtained his master degree in Chemistry and currently pursuing a PhD in Computational Materials Chemistry. For thesis, he is working on the electronic structure, magnetism, and phase segregation in high temperature Iron-Aluminum alloys, and also writing codes for local structure analysis of liquid and solidus alloys studied through ab-initio and empirical molecular dynamics simulations.

Manendra S. Chauhan

MSc (2010-2012) Gurukula Kangri University
Research Interest: Electronic structure and temperature and pressure induced phase transitions in perovskites and pnicochalcogenides

Manendra hails from Devprayag, one of the river confluences in Uttrakhand. He studied Bachelor of Science with majors in Math, Physics and Chemistry at the Hemvati Nandan Bahuguna Garhwal University and later obtained a master degree in Chemistry from the Gurukula Kangri University. For research program, he joins IIT Kanpur, where he is presently undertaking a PhD in Computational Solid State Chemistry, working on high pressure and high temperature electronic structure, molecular dynamics simulations, and phase transitions in materials of geological importance.

Surender Singh

MSc (2012-2014) University of Delhi
Research Interest: Crystal structure prediction, electronic structure, lattice dynamics, electron-phonon coupling and superconductivity in binary compounds

Surender grew up in Kirmuch village of Kurukshetra in Haryana. He studied Bachelor of Science with majors in Physics, Chemistry, and Mathematics at the Kurukshetra University and subsequently moved to the country's capital, Delhi to complete his master degree in Chemistry at the University of Delhi and later joined IIT Kanpur for PhD studies in Computational Materials. In addition to the crystal structure predictions by means of data mining approaches, he is currently focusing on the electronic structure, lattice dynamics, metal-insulator structural phase transitions, and BCS electron-phonon superconductivity in elemental and binary crystal structures.

Ashok Kumar

MSc (2013-2015) Indian Institute of Technology Gandhinagar
Research Interest: First-principles electronic structure, chemical bonding, polymorphism, and thermal properties of molecular van der Waals solids

Ashok comes from Karnal, a city in the state of Haryana. He studied Bachelor of Science in Chemistry (Honors) at the Kirori Mal College in University of Delhi, and went on reading Masters in Chemistry at IIT Gandhinagar. And he travelled to North-South in Uttar Pradesh to join the fourth IIT, the IIT Kanpur for a PhD program in the Department of Chemistry. At present, he is working on the electronic structure and stability, phonons and crystallographic aspects of molecular van der Waals solids. He is also modelling topologically different molecular motifs that would have implications for moelcular electronics.

Kedar Yadav

MSc (2013-2015) Jaipur National University
Research Interest: Electronic structure and superconductivity in carbon based materials

Kedar was born and brought up in Mahendergarh located in Haryana. After schooling, he took a knight's move trajectory to take up the higher education; studied Bachelor of Science with majors in Maths, Physics and Chemistry at the Maharshi Dayanand University in Rohtak and obtained his Masters in Chemistry from Jaipur National University in Rajasthan and joins IIT Kanpur, where he is currently pursuing PhD in computational materials science. He is presently looking into the novel structural and electronic aspects that would contribute to the understanding and possibly predicting superconductivity in carbon based and related materials. He is also developing a python based code that calculates thermochemistry of chemical reactions.

Farha Naaz

MSc (2015-2017) Chhatrapati Shahu Ji Maharaj University
Research Interest: Structure-Property correlations, band gap engineering, and phase transitions in perovskite materials, predicting crystal structures by data mining

Farha had spent most of her life growing up in Kanpur, formerly known as Manchester of India. She earned her Bachelor of Science with Maths, Physics and Chemistry as major subjects at the Chhatrapati Shahu Ji Maharaj University. In the following years, she received her Master degree in Chemistry from the same University. For research program, she joins IIT Kanpur, where she is currently a PhD student working in the areas of Computational Solid State Chemistry. Her recent work involves the study of emerging perovskite materials by means of ab-initio electronic structure theoretical calculations combined with hybrid materials genome initiative (MGI) approaches to digitally discover the optimal photovoltaic materials.

Soumyadeb Dey

PhD (2012-2019) Indian Institute of Technology Kanpur
Research Interest: Integrated Computational Materials Engineering and Steels

Soumyadeb hails from Burdwan in West Bengal. After the college from Visva Bharati, he studied Bachelor of Science in Chemistry (Honors) at the University of Burdwan, and subsequently moved to Kanpur in Uttar Pradesh to obtain Masters in Chemistry from CSJM University and PhD in Computational Chemistry from IIT Kanpur. He is presently working as a postdoc jointly with Professor A. K. Singh at Integrated Computational Materials Engineering (ICME) National Hub at IIT Kanpur. He is working on integrating open source tools for ICME and modeling high strength steels by means of first-principles density functional theoretical calculations and augmented by metallurgical high throughput methods.

Former Students


Recent 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...
    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)
  4. Organochalcogen substituted dimesityl borane-imidazoles as fluorogenic F- and CN- sensors...
    S. Parveen, F. Naaz, D. L. V. K. Prasad and G. Anantharaman
    Analyst 148, 2362-2374 (2023)
  5. Cyclic Palladium Formamidinate: Synthesis, Structure, Reactivity, and Application to...
    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)
  6. On the Solvent and Temperature Driven Stereoselectivity of the Diels-Alder Cycloaddition...
    V. K. Yadav, D. L. V. K. Prasad, A. Yadav, and K. Yadav
    J. Phys. Org. Chem. 34, 4131:1-8 (2021)
  7. Synergistic Effect of Cerium Doping and Oxygen Vacancies in BaZrO3-d Hollow Nanospheres...
    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)

Full List of Publications


I am currently teaching CHM629A: Principles of Physical Chemistry [2021-22-I aka Fall 2021]

Note: The normal classroom teaching has been temporarily paused due to COVID-19 pandemic.
We are teaching the courses online, lectures are run through mooKIT

Recent Teaching

  • 2020-21-II: CHM626A: Solid State Chemistry [Spring 2021]
  • 2020-21-I: CHM421A: Physical Chemistry -I [Fall 2020]
  • 2019-20-II: CHM102A: General Chemistry [I/C] [Spring 2020]
  • 2019-20-I: CHM102R: General Chemistry [Fall 2019]
  • 2018-19-II: CHM101A: Chemistry Laboratory [I/C][Spring 2019]
  • 2018-19-I: CHM101A: Chemistry Laboratory [Fall 2019]
  • 2017-18-II: CHM222A: Basic Physical Chemistry [Spring 2018]
  • 2017-18-I: CHM629A: Principles of Physical Chemistry [Fall 2017]

Full Teaching List


  • Feb 23-25, 2021: We are in ICTP Virtual Meeting Trieste, Italy! – 20th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods. Kedar and Farha presented their recent research work. Bravo! Thanks to the organizers for putting together a wonderful program.
  • Jan 19, 2021: Deeksha Hegde has been selected for the SURGE Best Project Award. Congratulations! Additi, Deeksha, Divyanshi, and Vaishnavi – all well done! Keep up the good work.
  • Jan 13, 2021: Kishalay Biswas (MSc) and Saarthak Shrivastava (BS) join the lab. Welcome to the group!
  • Jan 1, 2021: Welcome to 2021 – Flatten the curve!
  • Dec 28, 2020: Manendra successfully presented his Open Seminar. Congratulations! He is now ‘pulling perovskites from a 113 crystal heap’—leading to, pieces to put-together for his thesis.
  • Dec 9, 2020: Energy Landscape (Belgrade) conference report is published in the Journal of Innovative Materials in Extreme Conditions (JIMEC)
  • Dec 7, 2020: Surender successfully presented his Open Seminar and gearing-up to ‘synthesize his thesis’ Congratulations!
  • Nov 3, 2020: Farha presented her graduate seminar on "Bayesian Optimization and First Principles for Materials Discovery". Received great virtual applause. Congratulations!
  • Aug 12, 2020: The work with Kedar and in collaboration with VKY on ‘temperature-driven stereoselectivity of the Diels–Alder cycloaddition reactions’ is appeared in JPOC. Congratulations, Kedar!
  • Aug 9, 2020: The group welcomes two first-year graduate students, Garvita Dhanawat and Arvind Saini
  • Jul 13-14, 2020: Subhamoy attends Molecular Simulation with Machine Learning workshop. The workshop is originally planned at Princeton University, but due to the ongoing pandemic, it is shifted to on-line mode. Thanks to the organizers.

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