M. V.  Mane, Venkatnathan, A., Ghatak, K., and Vanka, K., ?Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study?, Journal of Physical Chemistry B, vol. 116, no. 32, pp. 9803-9811, 2012.

A.  Pal and Vanka, K., ?Exploring the effectiveness of different Lewis pair combinations in caged structures for the catalysis of ammonia borane dehydrogenation: a DFT study?, Physical Chemistry Chemical Physics, vol. 15, no. 48, pp. 20857-20867, 2013.

J.  Kumawat, Gupta, V. Kumar, and Vanka, K., ?Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study?, Chemcatchem, vol. 8, no. 10, pp. 1809-1818, 2016.

S. P.  Chavan, Khatod, H. S., Das, T., and Vanka, K., ?Exploration of the diastereoselectivity in an unusual Grignard reaction and its application towards the synthesis of styryl lactones 7-epi-(+)-goniodiol and 8-epi-(-)-goniodiol?, RSC Advances, vol. 6, no. 56, pp. 50721-50725, 2016.

Y. B.  Dangat, Rizvi, M. Ahmad, Pandey, P., and Vanka, K., ?Exploring activity differences between the hydroformylation catalysts: Insights from theory?, Journal of Organometallic Chemistry, vol. 801, pp. 30-41, 2016.

Y. B.  Dangat and Vanka, K., ?Exploring the reducing role of boron: added insights from theory?, Dalton Transactions, vol. 45, no. 14, pp. 5978-5988, 2016.

K.  Srinivas, Dangat, Y., Kommagalla, Y., Vanka, K., and Ramana, C. V., ?Electronic control on linear versus branched alkylation of 2-/3-aroylbenzofurans with acrylates: combined DFT and synthetic studies?, Chemistry-A European Journal, vol. 23, no. 31, pp. 7570-7581, 2017.

M.  Tiwari and Vanka, K., ?Exploiting directional long range secondary forces for regulating electrostatics dominated noncovalent interactions?, Chemical Science, vol. 8, no. 2, pp. 1378-1390, 2017.

M.  Bisai, Das, T., Vanka, K., and Sen, S. S., ?Easily accessible lithium compound catalyzed mild and facile hydroboration and cyanosilylation of aldehydes and ketones?, Chemical Communications, vol. 54, no. 50, 2018.

S.  Jain and Vanka, K., ?Effect of solvent-substrate noncovalent interactions on the diastereoselectivity in the intramolecular carbonyl-ene and the staudinger [2+2] cycloaddition reactions?, Journal of Physical Chemistry A, vol. 124, no. 39, pp. 8019-8028, 2020.

P. K.  Warghude, Sabale, A. S., Dixit, R., Vanka, K., and Bhat, R. G., ?Easy and practical approach to access multifunctional cylcopentadiene- and cyclopentene-spirooxindoles via [3+2] annulation?, Organic & Biomolecular Chemistry, vol. 19, no. 19, pp. 4338-4345, 2021.

S. B.  Jadhav, Dash, S. Ranjan, Maurya, S., Nanubolu, J. Babu, Vanka, K., and Chegondi, R., ?Enantioselective Cu(I)-catalyzed borylative cyclization of enone-tethered cyclohexadienones and mechanistic insights?, Nature Communications, vol. 13, no. 1, p. 854, 2022.

G.  Kundu, Dash, S. Ranjan, Kumar, R., Vanka, K., Ghosh, A., and Sen, S. S., ?Enhancing diradical character of chichibabin's hydrocarbon through fluoride substitution?, ChemPlusChem, vol. 88, no. 8, p. e202300273, 2023.

A.  Singh, Singh, A. Kumar, Dixit, R., Vanka, K., Krishnamoorthy, K., and Nithyanandhan, J., ?Effect of position of donor units and alkyl groups on dye-sensitized solar cell device performance: indoline-aniline donor-based visible light active unsymmetrical squaraine dyes?, ACS Om., vol. 9, no. 14, pp. 16429-16442, 2024.

S. Ranjan Dash and Vanka, K., ?Exploring unconventional ?-hole interactions: computational insights into the interaction of XeO3 with non-aromatic coordinating solvents?, Chemphyschem, vol. 25, 2024.