Research

Chemical Space Design and Quantum Chemistry Big Data

Through the following Q&A, we explain what our research is all about.

This information is provided keeping in mind the first-year graduate students from chemistry, physics, and biology streams at TIFR Hyderabad who may be interested in learning about our activities to help them make an informed decision about deciding to do a project/lab rotation with us. External students exploring project opportunities may also find this information useful. For more details, feel free to contact us.

Are you an experimental research group?
Sorry folks, we don’t play with test tubes and beakers. We are nerdy and work on chemical physics problems by playing with numbers – basically, solving equations with computers is our jam.
Do you classify your research as chemistry, physics, or biology?
All of the above, along with materials science, mathematics, and computer science. It depends on the focus of the particular research problem we address. If a certain project is primarily focused on molecular physics, chemical reactions, and spectroscopy, it would be classified as chemistry. If the research is focused on physical principles, such as energy and matter, it would be classified as physics. Similarly, projects focused on applied crystallography, and stability of crystal phases are classified as materials science.
What kind of problem can a biology student study in your group?
We are interested in order-to-disorder molecular/materials transition (i.e., symmetry-breaking) in general. A number of biomolecules are naturally found in their low-symmetry states. We have an ongoing project to systematically understand the relative stability of ordered and disordered states of biologically relevant macromolecules. You can work on such a problem.
What is Chemical Space and why is it important?
Chemical space refers to the universe of all possible chemical compounds that can be synthesized. It is important because an understanding of it helps researchers and scientists predict the properties and potential uses of new compounds, and also aids in the discovery of new molecules (such as drugs) and materials.
What is Quantum Chemistry Big Data and why is it important?
Quantum chemistry big data is a new field that combines quantum chemistry and big data techniques to generate (using first-principles methods) and analyze (using Big Data techniques) large amounts of molecular and materials data. This research allows us to develop techniques for the efficient and comprehensive analysis of trends across the chemical space.
How important it is to have computer programming experience to work in your group?
Programming experience can be a valuable asset to working in any theory/computational research group. However, most students start from scratch and build up their computer knowledge as they work through a project. Almost all the necessary programming techniques and numerical methods are introduced in the Numerical Methods course offered to all students at TIFR Hyderabad every year.
Is there any scope for doing a paper-pencil theoretical project without getting into programming?
Yes, we have done projects with students who have done only paper-pencil work involving deriving equations for the quantum mechanics of many-electron systems. If you want to discuss a theoretical project, please get in touch.
What is attosecond electron dynamics, and how do you study it in your group?
Attosecond electron dynamics refers to the study of the motion of electrons on an attosecond time scale, which is a billionth of a billionth of a second. This field of research is concerned with understanding the ultrafast processes that occur within atoms and molecules, including photoionization, photoexcitation, and nonlinear optical phenomena. To study attosecond electron dynamics in an experimental lab, researchers use ultrafast laser technology to generate attosecond light pulses that probe and manipulate the motion of electrons in atoms and molecules. Additionally, researchers may use techniques such as angle-resolved photoelectron spectroscopy and high-harmonic spectroscopy to study attosecond electron dynamics in an experimental laboratory. These techniques enable researchers to measure the energy and momentum of electrons emitted from atoms and molecules in response to attosecond light pulses, providing a more detailed understanding of the underlying physical processes. The resulting data is analyzed using theoretical models and computer simulations to better understand the underlying physical processes involved in these ultrafast dynamics. In our group, we develop the time-dependent configuration interaction (TDCI) method to model, from first-principles, the electron dynamics and provide theoretical views that complement experimental notions on ultrafast processes.
I have heard of Bioinformatics but what is Cheminformatics? and what is Materials informatics? How do these topics differ?

As you know, Bioinformatics is the application of computational and informational techniques to study and analyze biological data, such as DNA and protein sequences, and is used in fields such as genetics and genomics. The overall idea in this topic is to establish a mapping (through a mathematical model) between sequence to structure/property. Similarly, Cheminformatics and Materials informatics deals with establishing a mapping between composition-to-structure-to-property or composition-to-property mappings for molecules/materials
Can you point out some representative works from your group?
Here are some latest articles. For a full list, please see Publications