Publications

Recent Publications

• Ashi Singh, Atiqur Rahman, Srijan Mondal, Mark A Spackman, Bo B Iversen, Sajesh Pynadath Thomas. Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending. Angew. Chem. 2025, e202424496. https://doi.org/10.1002/ange.202424496    

• Dar, A. H.; Rahman, A.; Mondal, S.; Barman, A.; Gupta, M.; Chowdhury, P. K.; Thomas, S. P. Mechanical Tuning of Fluorescence Lifetime and Bandgap in an Elastically Flexible Molecular Semiconductor Crystal. Small 2024, 2406184. https://doi.org/10.1002/smll.202406184 

• Rahman, A.; Mondal, S.; Modak, M.; Singh, A.; Thayat, N. S.; Singh, H.; Clegg, J. K.; Poswal, H. K.; Haridas, V.; Thomas, S. P. Large Local Internal Stress in an Elastically Bent Molecular Crystal Revealed by Raman Shifts. Small 2024, 2402120. https://doi.org/10.1002/smll.202402120 

• Dynamic Covalent Bonds in the Ebselen Class of Antioxidants Probed by X-ray Quantum Crystallography, A. Singh, K. Avinash, L. A. Malaspina, M. Banoo, K. Alhameedi, D. Jayatilaka, S. Grabowsky, S. P. Thomas, Chem. Eur. J. 2024, e202303384. https://doi.org/10.1002/chem.202303384

• The Ambiguous Origin of Thermochromism in Molecular Crystals of Dichalcogenides: Chalcogen Bonds versus Dynamic Se−Se/Te−Te Bonds, S. P. Thomas, A. Singh, A. Grosjean, K. Alhameedi, T. B. E. Grønbech, R. Piltz, A. J. Edwards, B. B. Iversen, Angew. Chem. Int. Ed. 2023, 62, e202311044. https://doi.org/10.1002/anie.202311044

• Sudheendranath, A.; Venugopalan, P.; Kumar, A.; Thomas, S. P. Conformational Preferences in a Series of α-Hydroxy Ketone Derivatives: Interplay of Conformational Energies and Lattice Cohesive Energies. CrystEngComm 2022, 24 (41), 7306–7314.                                                                         pubs.rsc.org/en/content/articlehtml/2022/ce/d2ce00700b 

• Tuning of bandgaps and emission properties of light-emitting diode materials through homogeneous alloying in molecular crystals - Reshmi Thomas#, Sajesh P Thomas#, Harish Lakhotiya, Aref Mamakhel, Martin Bondesgaard, Victoria Birkedal, Bo B. Iversen*, Chemical Science, 2021, 12, 12391.  pubs.rsc.org/en/content/articlelanding/2021/SC/D1SC03714E 

• Bandgap Tuning in Molecular Alloy Crystals Formed by Weak Chalcogen Interactions- Sajesh P Thomas, Reshmi Thomas, Thomas Bjørn E Grønbech, Martin Bondesgaard, Aref H Mamakhel, Victoria Birkedal, Bo B Iversen*, J. Phys. Chem. Lett., 2021, 12, 3059. pubs.acs.org/doi/full/10.1021/acs.jpclett.1c00614 

• Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals - Peter R. Spackman*, Li-Juan Yu, Craig J. Morton, Michael W. Parker, Charles S. Bond, Mark A. Spackman, Dylan Jayatilaka, Sajesh P. Thomas*, Angew. Chem., 2019, 58, 16780.  onlinelibrary.wiley.com/doi/abs/10.1002/ange.201906602 

• Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism - Sajesh P. Thomas*, A. Grosjean, G. R. Flematti, A. Karton, A. N. Sobolev, A. J. Edwards, R. O. Piltz, B. B. Iversen, G. A. Koutsantonis, M. A. Spackman,* Angew. Chem. In. Ed., 2019, 131, 10361. https://onlinelibrary.wiley.com/doi/10.1002/anie.201905085 

• Non-classical synthons: Supramolecular recognition via S...O chalcogen bonding in the molecular complexes of riluzole - Sajesh P. Thomas*, V. Kumar, K. Alhameedi, T. N. Guru Row*, Chem. Eur. J., 2019, 25, 3591. chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201805131 

• Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds - Khidhir Alhameedi*, Amir Karton, Dylan Jayatilaka*, Sajesh P Thomas*, IUCrJ, 2018, 5, 635. journals.iucr.org/m/issues/2018/05/00/yc5015/index.html 

• Accurate lattice energies for molecular crystals from experimental crystal structures, Sajesh P. Thomas, Peter R. Spackman, Dylan Jayatilaka, and Mark A. Spackman*, J. Chem. Theory Comput. 2018, 14,  1614.   pubs.acs.org/doi/full/10.1021/acs.jctc.7b01200 

• The elusive structural origin of plastic bending in dimethyl sulfone crystals with quasi-isotropic crystal packing - Sajesh P. Thomas*, Ming W. Shi, George A. Koutsantonis, Dylan Jayatilaka, Alison J Edwards, Mark A Spackman* Angew. Chem. In. Ed. 2017, 56, 8468.  onlinelibrary.wiley.com/doi/10.1002/anie.201701972