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SSCU Seminar: Beyond Conventional Crystallography: Probing Molecular Materials Using X-ray Quantum Crystallography

by | Feb 18, 2026 | research | 0 comments

SSCU Seminar
 
Name: Prof. Sajesh P. Thomas
Affiliation: Department of Chemistry, Indian Institute of Technology Delhi, New Delhi
Title: Beyond Conventional Crystallography: Probing Molecular Materials Using X-ray Quantum Crystallography
      Date & Time: Monday, 23rd February 2026 at 11.00 a.m.    
     Venue: Rajarshi Bhattacharyya Memorial  Lecture Hall, Chemical Sciences Building
Abstract:
Understanding and controlling materials properties in molecular solids requires quantitative insight into how crystal structure governs mechanical, electronic, and functional behavior. In this talk, I will demonstrate how X-ray quantum crystallography (QCr)—which provides experimental electron densities and “X-ray wavefunctions” beyond the independent atom model—offers a rigorous route to establishing structure–property relationships in molecular materials. [1-3] Using QCr across diverse crystal systems, we show how QCr-derived descriptors enable clear discrimination between elastic and plastic bending in mechanically flexible crystals and establish quantitative links between molecular polarization and functional responses in molecular piezoelectric and pyroelectric materials. We further demonstrate how QCr allows prediction of relative polymorph stability in pharmaceutical solids, resolution of the salt–cocrystal ambiguity in multicomponent systems, and quantitative assessment of lattice energetics. These capabilities directly impact solid-state formulation, stability screening, and rational materials design. While noncovalent interactions form the microscopic basis of these properties, their role is treated quantitatively to understand macroscopic material responses such as piezoelectric and pyroelectric coefficients. Finally, I will highlight recent advances in solid-state structural chemistry that enable the study of materials under non-ambient conditions and in non-crystalline solid forms.
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