2024
32. Narwal, A., Banerjee, S., Reddy, S. K., & Yamijala, Sharma S. R. K. C. AB-stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries, Submitted.
31. Hossain, M., Singh, K., Narwal, A., Sheikh, M. S., Reddy, S. K., Vinayaka, K., Khan, S., Singh, A., Khan, S., Velpula, P. V., Yamijala, S. S. R. K. C., Grandhi, G. K., Vivo, P.& Rao, K. D. M. Two-dimensional Cs2AgBi2I9 via in-situ silver incorporation at the A-site: dispersed electronic structure and enhanced charge transport, Submitted.
30. Sarkar, A. P., & Reddy, S. K. Adsorption of imidazolium-based ionic liquid on Pt(111) surface studied using density functional theory, Submitted.
29. Kotha, S., Sahu, R., Yadav, A. C., Bejagam, K. K., Reddy, S. K., & Rao, K. V. Pathway selection in temporal evolution of supramolecular polymers of ionic π-systems: amphiphilic organic solvent dictates the fate of water, Chem. Eur. J., Accepted.
28. Sahu, R., Yamijala, S. S. R. K. C., Rao, K. V. & Reddy, S. K. Dispersion-driven cooperativity in alkyl perylene diimide oligomers: insights from density functional theory, Submitted.
27. Sahoo, P., Gangaiah, V. K., Singh, K., Narwal, A., Reddy, S. K., Yamijala, S. S. R. K. C., Rao, K. D. M., & Matte, H. S. S. R. Accelerated sedimentation study of antimony sulfide dispersions in environment-friendly solvents for optoelectronic applications, Submitted.
26. Kotha, S., Sahu, R., Yadav, A., Sharma, P., Pavan, Reddy, S. K. & Kotagiri, V. R., (2024). Noncovalent synthesis of homo and hetero-architectures of supramolecular polymers via secondary nucleation, Nature Communications, 15, 3672. Article Link
25. Ghosh, A., Sahu, R., & Reddy, S. K. (2024) Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique. Theoretical Chemistry Accounts, 143 (3), 24. Article Link
2023
24. Vishwakarma, G., Malla, B. K., Reddy, K. S. S. V. P., Ghosh, J., Chowdhury, S., Yamijala, S. S. R. K. C., Reddy, S. K., Kumar, R., & Pradeep, T. (2023). Induced migration of CO2from hydrate cages to amorphous solid water under ultrahigh vacuum and cryogenic conditions. The Journal of Physical Chemistry Letters, 14(11), 2823–2829. Article Link
23. Goudar, S. H., Ingle, D. S., Sahu, R., Kotha, S., Reddy, S. K., Babu, D. J., & Kotagiri, V. R. (2023). Perylene diimide-containing dynamic hyper-crosslinked ionic porous organic polymers: Modulation of assembly and gas storage. ACS Applied Polymer Materials, 5(3), 2097–2104. Article Link
22. Banerjee, S., Narwal, A., Reddy, S. K., & Yamijala, S. S. R. K. C. (2023). Promising anode materials for alkali metal ion batteries: a case study on cobalt anti-MXenes. Physical Chemistry Chemical Physics: PCCP, 25(16), 11789–11804. Article Link
21. Panigrahy, S., Sahu, R., Reddy, S. K., & Nayar, D. (2023). Structure, energetics and dynamics in crowded amino acid solutions: a molecular dynamics study. Physical Chemistry Chemical Physics: PCCP, 25(7), 5430–5442. Article Link
2022
20. Kotha, S., Sahu, R., Srideep, D., Yamijala, S. S. R. K. C., Kumar Reddy, S., & Venkata Rao, K. (2022). Cooperative supramolecular polymerization guided by dispersive interactions. Chemistry, an Asian Journal, 17(16). Article Link
19. Banerjee, S., Ghosh, K., Reddy, S. K., & Yamijala, S. S. R. K. C. (2022). Cobalt anti-MXenes as promising anode materials for sodium-ion batteries. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces, 126(25), 10298–10308. Article Link
2021
18. Kotha, S., Mabesoone, M. F. J., Srideep, D., Sahu, R., Reddy, S. K., & Rao, K. V. (2021). Supramolecular depolymerization in the mixture of two poor solvents: Mechanistic insights and modulation of supramolecular polymerization of ionic π‐systems. Angewandte Chemie (Weinheim an Der Bergstrasse, Germany), 133(10), 5519–5526. Article Link
2019
17. Moberg, D. R., Li, Q., Reddy, S. K., & Paesani, F. (2019). Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum-frequency generation spectroscopy. The Journal of Chemical Physics, 150(3), 034701. Article Link
2018
16. Reddy, Sandeep K., Thiraux, R., Wellen Rudd, B. A., Lin, L., Adel, T., Joutsuka, T., Geiger, F. M., Allen, H. C., Morita, A., & Paesani, F. (2018). Bulk contributions modulate the sum-frequency generation spectra of water on model sea-spray aerosols. Chem, 4(7), 1629–1644. Article Link
2017
15. Reddy, Sandeep K., Moberg, D. R., Straight, S. C., & Paesani, F. (2017). Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function. The Journal of Chemical Physics, 147(24), 244504. Article Link
14. Pham, C. H., Reddy, S. K., Chen, K., Knight, C., & Paesani, F. (2017). Many-body interactions in ice. Journal of Chemical Theory and Computation, 13(4), 1778–1784. Article Link
13. Adams, E. M., Wellen, B. A., Thiraux, R., Reddy, S. K., Vidalis, A. S., Paesani, F., & Allen, H. C. (2017). Sodium–carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH. Physical Chemistry Chemical Physics: PCCP, 19(16), 10481–10490. Article Link
2016
12. Reddy, Sandeep K., Straight, S. C., Bajaj, P., Huy Pham, C., Riera, M., Moberg, D. R., Morales, M. A., Knight, C., Götz, A. W., & Paesani, F. (2016). On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice. The Journal of Chemical Physics, 145(19), 194504. Article Link
11. Kanoo, P., Haldar, R., Reddy, S. K., Hazra, A., Bonakala, S., Matsuda, R., Kitagawa, S., Balasubramanian, S., & Maji, T. K. (2016). Crystal dynamics in multi‐stimuli‐responsive entangled metal–organic frameworks. Chemistry (Weinheim an Der Bergstrasse, Germany), 22(44), 15864–15873. Article Link
2014
10. Haldar, R., Reddy, S. K., Suresh, V. M., Mohapatra, S., Balasubramanian, S., & Maji, T. K. (2014). Flexible and rigid Amine‐functionalized microporous frameworks based on different secondary building units: Supramolecular isomerism, selective CO2 capture, and catalysis. Chemistry (Weinheim an Der Bergstrasse, Germany), 20(15), 4347–4356. Article Link
9. Reddy, Sandeep K., & Balasubramanian, S. (2014). Carbonic acid: molecule, crystal and aqueous solution. Chemical Communications (Cambridge, England), 50(5), 503–514. Article Link
2013
8. Hazra, A., Bonakala, S., Reddy, S. K., Balasubramanian, S., & Maji, T. K. (2013). Effect of pillar modules and their stoichiometry in 3D porous frameworks of Zn(II) with [Fe(CN)6]3–: High CO2/N2 and CO2/CH4 selectivity. Inorganic Chemistry, 52(19), 11385–11397. Article Link
2012
7. Reddy, Sandeep K., & Balasubramanian, S. (2012). Liquid dimethyl carbonate: A quantum chemical and molecular dynamics study. The Journal of Physical Chemistry. B, 116(51), 14892–14902. Article Link
6. Jayaramulu, K., Reddy, S. K., Hazra, A., Balasubramanian, S., & Maji, T. K. (2012). Three-dimensional metal–organic framework with highly polar pore surface: H2 and CO2 storage characteristics. Inorganic Chemistry, 51(13), 7103–7111. Article Link
5. Reddy, Sandeep K., Kulkarni, C. H., & Balasubramanian, S. (2012). Vibrational spectra of linear oligomers of carbonic acid: A quantum chemical study. The Journal of Physical Chemistry. A, 116(6), 1638–1647. Article Link
4. Kanoo, P., Reddy, S. K., Kumari, G., Haldar, R., Narayana, C., Balasubramanian, S., & Maji, T. K. (2012). Unusual room temperature CO2 uptake in a fluoro-functionalized MOF: insight from Raman spectroscopy and theoretical studies. Chemical Communications (Cambridge, England), 48(68), 8487. Article Link
2011
3. Kulkarni, C., Reddy, S. K., George, S. J., & Balasubramanian, S. (2011). Cooperativity in the stacking of benzene-1,3,5-tricarboxamide: The role of dispersion. Chemical Physics Letters, 515(4–6), 226–230. Article Link
2. Reddy, S. K., Kulkarni, C. H., & Balasubramanian, S. (2011). Theoretical investigations of candidate crystal structures for β-carbonic acid. The Journal of Chemical Physics, 134(12), 124511. Article Link
1. Sarangi, S. S., Reddy, S. K., & Balasubramanian, S. (2011). Low frequency vibrational modes of room temperature ionic liquids. The Journal of Physical Chemistry. B, 115(8), 1874–1880. Article Link