MDGym: Benchmarking AI Agents on Molecular Simulations; Vinay Kumar, S. Rajput, Mausam, N. M. Anoop Krishnan; [arxiv.org].
Self-Assembly of Pseudo Isocyanine Chloride in Presence of Ethylene Glycol; L. Koch, S. Rajput, D. Nayar, S. Ebbinghaus, K. Huber; J. Phys. Chem. B, 2025, 129, 25, 6115–6126.
Disaggregation at High Volume Exclusion – an “Over-Crowding” Effect; L. Koch, D. Baier, S. Rajput, B. König, M. Tiemann, S. Ebbinghaus, D. Nayar, K. Huber; J. Phys. Chem. B, 2025, 129, 10213-10228.
Effects of polymer architecture and charged molecular crowders on hydrophobic polymer collapse; S. Rajput, D. Nayar; ACS Polymers Au, 2024, 4(4), 289–301.
In silico view of crowding: Biomolecular processes to nanomaterial design; S. Rajput, S. Panigrahy, D. Nayar; ACS Omega, 2024, 9(28), 29953–29965.
Ethylene glycol energetically disfavours oligomerization of pseudoisocyanine dyestuff at crowded concentrations; S. Rajput, R. Pollak, K. Huber, S. Ebbinghaus, D. Nayar; Soft Matter, 2023, 19, 6399-6413.