Research Areas

Our broad research focus is on structure-property relations in molecular crystalline materials such as pharmaceutical drugs and metal-organic compounds. 

The specific research areas are the following:

A. Design and 'Supramolecular Synthesis' of Crystalline Materials (Crystal Engineering)

Manipulating intermolecular interactions and crystal packing:

 (i) in pharmaceutical drugs to generate higher efficacy drug forms 

(ii) in molecular functional materials for ‘bandgap engineering’

B. Experimental Quantum Crystallography

Using ultra-high resolution X-ray & neutron diffraction to explore:

(i) Electronic structure & properties of solids from X-ray wavefunction

(ii) Chemical bonding & weak interactions

(iii) Local electric field effects in supramolecular systems & MOFs

C. High-pressure Crystallography 

High-pressure experiments using diamond anvil cell (DAC) for: 

(i) discovering high-pressure polymorphs of drugs and semiconductors

(ii) studying mechanical flexibility and porosity in molecular materials and MOFs

(iii) exotic new material phases (via bandgap tuning at high pressures) 

D. Computational Crystallography / Quantum Periodic Calculations 

A variety of quantum chemical computational tools are extensively employed. The research focus in this direction involves:

(i) methods to estimate lattice energies for relative stabilities of pharmaceutical drug forms

(ii) mechanical properties & electronic band structure of solids

(iii) drug discovery based on intermolecular interactions & shapes in crystals