C. V.  Ramana, Patel, P., Vanka, K., Miao, B., and Degterev, A., ?Combined experimental and density functional theory study on the Pd-mediated cycloisomerization of o-alkynylnitrobenzenes - synthesis of isatogens and their evaluation as modulators of ROS-mediated cell death?, European Journal of Organic Chemistry, no. 31, pp. 5955-5966, 2010.

K.  Ghatak and Vanka, K., ?Computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)(5)?, Computational and Theoretical Chemistry, vol. 992, pp. 18-29, 2012.

N.  Kuriakose and Vanka, K., ?Can molecular cages be effective at small molecule activation? a computational investigation?, Inorganic Chemistry, vol. 52, no. 8, pp. 4238-4243, 2013.

K. N.  Tayade, Mane, M. V., Sen, S., Murthy, C. N., Tembe, G. L., S. Pillai, M., Vanka, K., and Mukherjee, S., ?Catalytic and DFT study of selective ethylene oligomerization by nickel(II) oxime-based complexes?, Journal of Molecular Catalysis A-Chemical, vol. 366, pp. 238-246, 2013.

A.  Pal and Vanka, K., ?Can silylenes rival transition metal systems in bond-strengthening pi-back donation? a computational investigation?, Chemical Communications, vol. 50, no. 62, pp. 8522-8525, 2014.

N.  Kuriakose and Vanka, K., ?Can substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation?, Journal of Computational Chemistry, vol. 36, no. 11, pp. 795-804, 2015.

M. V.  Mane, Rizvi, M. A., and Vanka, K., ?Computational study of metal free alcohol dehydrogenation employing frustrated lewis pairs?, Journal of Organic Chemistry, vol. 80, no. 4, pp. 2081-2091, 2015.

N.  Kuriakose and Vanka, K., ?Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation?, Dalton Transactions, vol. 45, no. 14, pp. 5968-5977, 2016.

S.  Jain and Vanka, K., ?Can the solvent enhance the rate of chemical reactions through C-H/pi interactions? insights from theory?, Physical Chemistry Chemical Physics, vol. 21, no. 27, pp. 14821-14831, 2019.

V.  Rysak, Dixit, R., Trivelli, X., Merle, N., Agbossou-Niedercorn, F., Vanka, K., and Michon, C., ?Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt?, Catalysis Science & Technology, vol. 10, no. 14, pp. 4586-4592, 2020.

A.  Mukherjee, Ghule, S., and Vanka, K., ?Computational insights into the role of external and local electric fields in macrocyclic chemical and biological systems?, ChemPhysChem, vol. 22, no. 23, pp. 2484-2492, 2021.

S.  Banerjee and Vanka, K., ?Computational insights into hydroboration with acyclic alpha-Borylamido-germylene and stannylene catalysts: Cooperative dual catalysis the key to system efficiency?, Polyhedron, vol. 222, p. 115907, 2022.

B. P.  Mali, Dash, S. Ranjan, Annadhasan, M., Biswas, A., Manoj, K., Vanka, K., and Gonnade, R. G., ?Cocrystal approach to modulate the photoluminescent properties of a GFP chromophore analogue: role of halogen/hydrogen bonding in achieving a wide range of solid-state fluorescence emissions?, Crystal Growth & Design, vol. 23, no. 7, pp. 5052-5065, 2023.

K.  Balayan, Sharma, H., Vanka, K., Ravindranathan, S., Gonnade, R. G., and Sen, S. S., ?On the competition between six-membered and five-membered NHC towards alane centered ring expansion?, Chemical Communications, vol. 59, no. 55, pp. 8540-8543, 2023.

H.  Sharma, Tewari, T., Chikkali, S. H., and Vanka, K., ?Computational insights into the iron-catalyze d magnesium-me diate d hydroformylation of alkynes?, Journal of Organometallic Chemistry, vol. 986, p. 122621, 2023.

R.  Kumar, Sharma, V., Banerjee, S., Vanka, K., and Sen, S. S., ?Controlled reduction of isocyanates to formamides using monomeric magnesium?, Chemical Communications, vol. 59, no. 16, pp. 2255-2258, 2023.

S. R.  Shaikh, Gawade, R. L., Dabke, N. B., Dash, S. R., Vanka, K., and Gonnade, R. G., ?Crystal engineering for intramolecular ?-? stacking: effect of substitution of electron-donating and electron-withdrawing groups on the molecular geometry in conformationally flexible Sulfoesters and sulfonamides?, CrystEngComm, vol. 26, no. 26, pp. 3557-3573, 2024.

M. Jabed Hossain, Shah, B. Kumar, Dash, S. Ranjan, Vanka, K., and Khan, S., ?Ce[N(SiMe3)2]3(THF)3-catal yzed hydroboration of CO2, esters and epoxides with pinacolborane: selective synthesis of methanol in multigram scale?, Chemistry-A European Journal, vol. 31, no. 13, 2025.

S.  Suresh, Dabke, N. B., Pandya, R., Vanka, K., Dutta, M., and Gonnade, R. G., ?Cocrystals of the green fluorescence protein chromophore analogue: coformer-induced switch between AIE and ACQ?, Crystal Growth & Design, vol. 25, no. 18, pp. 7473-7488, 2025.

P.  Bajpai, Thulasiram, S., and Vanka, K., ?The critical helping hand of water: theory shows the way to obtain elusive, granular information about kinetic asymmetry driven systems?, Chemical Science, vol. 16, no. 33, pp. 14940-14955, 2025.