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2018
U. N. Patel, Jain, S., Pandey, D. K., Gonnade, R. G., Vanka, K., and Punji, B., “Mechanistic aspects of pincer nickel(II)-catalyzed C-H bond alkylation of azoles with alkyl halides”, Organometallics, vol. 37, no. 6, pp. 1017-1025, 2018.
V. C. Wakchaure, Ranjeesh, K. C., Goudappagouda,, Das, T., Vanka, K., Gonnade, R., and Babu, S. S., “Mechano-responsive room temperature luminescence variations of boron conjugated pyrene in air”, Chemical Communications, vol. 54, no. 47, pp. 6028-6031, 2018.
J. Kumawat, Gupta, V. Kumar, and Vanka, K., “Role of the (104) MgCl2 lateral cut in ziegler-natta catalysis: a computational investigation”, Journal of Physical Chemistry C, vol. 122, no. 1, pp. 285-296, 2018.
S. Madhu, Gonnade, R. G., Das, T., Vanka, K., and Sanjayan, G. J., “ Twelve-armed hexaphenylbenzene-based giant supramolecular framework for entrapping guest molecules”, ChemPlusChem, vol. 83, no. 11, pp. 1032-1037, 2018.
S. Kumar Singh, Banerjee, S., Vanka, K., and Dhepe, P. Laxmikant, “Understanding interactions between lignin and ionic liquids with experimental and theoretical studies during catalytic depolymerisation”, Catalysis Today, vol. 309, pp. 98-108, 2018.
2017
V. U. Bhaskar Rao, Kumar, K., Das, T., and Vanka, K., “DBU-mediated diastereoselective aldol-type cyanomethylation of isatins”, Journal of Organic Chemistry, vol. 82, no. 8, pp. 4489-4496, 2017.
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.
S. Karak, Kumar, S., Bera, S., Diaz, D. Diaz, Banerjee, S., Vanka, K., and Banerjee, R., “Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks”, Chemical Communications, vol. 53, no. 26, pp. 3705-3708, 2017.
K. I. Shivakumar, Swathi, K., Goudappagouda,, Das, T. C., Kumar, A., Makde, R. D., Vanka, K., Narayan, K. S., Babu, S. Santhosh, and Sanjayan, G. J., “Mixed-stack charge transfer crystals of pillar[5]quinone and tetrathiafulvalene exhibiting ferroelectric features”, Chemistry- A European Journal , vol. 23, no. 51, 2017.
S. Dinesh Shrivastava, Eldho, K. Mathai, Rajamohanan, P. R., Ajithkumar, T. G., Vanka, K., and Kumaraswamy, G., “Molecular motifs for additives that retard PEO crystallization”, Polymer Engineering & Science, vol. 57, no. 8, pp. 857-864, 2017.
G. Mukherjee, Thote, J., Aiyappa, H. Barike, Kandambeth, S., Banerjee, S., Vanka, K., and Banerjee, R., “Porous porphyrin organic polymer (PPOP) for visible light triggered hydrogen production”, Chemical Communications, vol. 53, no. 32, pp. 4461-4464, 2017.
G. Pandey, Tiwari, S. Kumar, Singh, B., Vanka, K., and Jain, S., “ p-Selective (sp(2))-C-H functionalization for an acylation/alkylation reaction using organic photoredox catalysis”, Chemical Communications, vol. 53, no. 91, pp. 12337-12340, 2017.
K. Patel, Deshmukh, S. S., Bodkhe, D., Mane, M., Vanka, K., Shinde, D., Rajamohanan, P. R., Nandi, S., Vaidhyanathan, R., and Chikkali, S. H., “Secondary interactions arrest the hemiaminal intermediate to invert the modus operandi of schiff base reaction: a route to benzoxazinones”, Journal of Organic Chemistry, vol. 82, no. 8, pp. 4342-4351, 2017.
S. Jain and Vanka, K., “Unusual role of the aromatic solvent in single site Al(I) chemistry: insights from theory”, Chemistry - A European Journal, vol. 23, no. 56, pp. 13957-13963, 2017.
2016
R. L. Gawade, Chakravarty, D. K., Kotmale, A., Sangtani, E., Joshi, P. V., Ahmed, A., Mane, M. V., Das, S., Vanka, K., Rajamohanan, P. R., Puranik, V. G., and Gonnade, R. G., “Additive mediated syn-anti conformational tuning at nucleation to capture elusive polymorphs: remarkable role of extended pi-stacking interactions in driving the self-assembly”, Crystal Growth & Design, vol. 16, no. 4, pp. 2416-2428, 2016.
P. N. Bagle, Mane, M. V., Vanka, K., Shinde, D. R., Shaikh, S. R., Gonnade, R. G., and Patil, N. T., “Au(I)/Ag(I) co-operative catalysis: interception of Ag-bound carbocations with α-gold(I) enals in the imino-alkyne cyclizations with N-allenamides”, Chemical Communications, vol. 52, pp. 14462-14465, 2016.
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.
A. Halder, Kandambeth, S., Biswal, B. P., Kaur, G., Roy, N. Chaki, Addicoat, M. A., Salunke, J. K., Banerjee, S., Vanka, K., Heine, T., Verma, S., and Banerjee, R., “Decoding the morphological diversity in two dimensional crystalline porous polymers by core planarity modulation”, Angewandte Chemie - International Edition, vol. 55, no. 27, pp. 7806-7810, 2016.
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.
V. S. V. S. N. Swamy, Yadav, S., Pal, S., Das, T., Vanka, K., and Sen, S. S., “Facile access to a Ge(II) dication stabilized by isocyanides”, Chemical Communications, vol. 52, no. 50, pp. 7890-7892, 2016.
V. Gupta, Rao, V. U. Bhaskar, Das, T., Vanka, K., and Singh, R. P., “Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: access to substituted phenanthrenes”, Journal of Organic Chemistry, vol. 81, no. 13, pp. 5663-5669, 2016.
S. M. Khake, Jagtap, R. A., Dangat, Y. B., Gonnade, R. G., Vanka, K., and Punji, B., “Mechanistic insights into pincer-ligated palladium-catalyzed arylation of azoles with aryl Iodides: evidence of a Pd-II-Pd-IV-Pd-II pathway”, Organometallics, vol. 35, no. 6, pp. 875–886, 2016.
S. Ghosh, Deka, H., Dangat, Y. B., Saha, S., Gogoi, K., Vanka, K., and Mondal, B., “Reductive nitrosylation of nickel(II) complex by nitric oxide followed by nitrous oxide release”, Dalton Transactions, vol. 45, no. 25, pp. 10200-10208, 2016.
A. Pal and Vanka, K., “Small molecule activation by constrained phosphorus compounds: insights from theory”, Inorganic Chemistry, vol. 55, no. 2, pp. 558-565, 2016.
A. K. Jana, Tiwari, M. K., Vanka, K., and Sengupta, N., “Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures”, Physical Chemistry Chemical Physics, vol. 18, no. 8, pp. 5910-5924, 2016.
2015
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.
V. S. Shinde, Mane, M. V., Vanka, K., Mallick, A., and Patil, N. T., “Gold(I)/chiral brønsted acid catalyzed enantioselective hydroamination-hydroarylation of alkynes: effect of remote hydroxyl group in the reactivity and enantioselectivity”, Chemistry - A European Journal, vol. 21, no. 3, pp. 975-979, 2015.
K. K. Singh, Tiwari, M. K., Dhar, B. B., Vanka, K., and Gupta, S. Sen, “Mechanism of oxygen atom transfer from Fe-V(O) to olefins at room temperature”, Inorganic Chemistry, vol. 54, no. 13, pp. 6112-6121, 2015.
P. Chandra, Doke, D. S., Umbarkar, S. B., Vanka, K., and Biradar, A. V., “Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts”, RSC Advances, vol. 5, no. 27, pp. 21125-21131, 2015.
2014
M. K. Munshi, Gade, S. M., Mane, M. V., Mishra, D., Pal, S., Vanka, K., Rane, V. H., and Kelkar, A. A., “1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): a highly efficient catalyst in glycerol carbonate synthesis”, Journal of Molecular Catalysis A-Chemical, vol. 391, pp. 144-149, 2014.
S. Kadam and Vanka, K., “Accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations”, RSC Advances, vol. 4, no. 102, pp. 58127-58136, 2014.
V. S. Shende, Shingote, S. K., Deshpande, S. H., Kuriakose, N., Vanka, K., and Kelkar, A. A., “Asymmetric transfer hydrogenation of imines in water/methanol co-solvent system and mechanistic investigation by DFT study”, RSC Advances, vol. 4, no. 86, pp. 46351-46356, 2014.
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.
J. Kumawat, Gupta, V. Kumar, and Vanka, K., “Donor decomposition by lewis acids in Ziegler-Natta catalyst systems: a computational investigation”, Organometallics, vol. 33, no. 17, pp. 4357-4367, 2014.
V. T. Humne, Dangat, Y. B., Vanka, K., and Lokhande, P., “Iodine-catalyzed aromatization of tetrahydrocarbazoles and its utility in the synthesis of glycozoline and murrayafoline A: a combined experimental and computational investigation”, Organic & Biomolecular Chemistry, vol. 12, no. 27, pp. 4832-4836, 2014.
J. Kumawat, Gupta, V. Kumar, and Vanka, K., “Nature of the active site in ziegler-natta olefin polymerization catalysis systems - a computational investigation”, European Journal of Inorganic Chemistry, no. 29, pp. 5063-5076, 2014.
N. Kuriakose and Vanka, K., “New insights into small molecule activation by acyclic silylenes: a computational investigation”, Dalton Transactions, vol. 43, no. 5, pp. 2194-2201, 2014.
M. V. Mane and Vanka, K., “Proposing efficient new pendant group polymer electrolyte membranes for fuel cells: a computational study”, Journal of Physical Chemistry C, vol. 118, no. 2, pp. 784-795, 2014.
M. Kumar, Kumar, A., Rizvi, M., Mane, M., Vanka, K., Taneja, S. C., and Shah, B. Ali, “Synthesis of alpha,beta-unsaturated delta-lactones by vinyl acetate mediated asymmetric cross-aldol reaction of acetaldehyde: mechanistic insights”, European Journal of Organic Chemistry, no. 24, pp. 5247-5255, 2014.
2013
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., “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.
U. D. Phalgune, Vanka, K., and Rajamohanan, P. R., “GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives”, Magnetic Resonance in Chemistry, vol. 51, no. 12, pp. 767-774, 2013.
K. Ghatak, Mane, M., and Vanka, K., “Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation”, ACS Catalysis, vol. 3, no. 5, pp. 920-927, 2013.
A. Pal and Vanka, K., “Proposing late transition metal complexes as frustrated Lewis pairs - a computational investigation”, Dalton Transactions, vol. 42, no. 38, pp. 13866-13873, 2013.
S. Kadam and Vanka, K., “Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach”, Journal of Computational Chemistry, vol. 34, no. 5, pp. 394-404, 2013.
S. Chandra Philkhana, Seetharamsingh, B., Dangat, Y. B., Vanka, K., and D. Reddy, S., “Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle”, Chemical Communications, vol. 49, no. 32, pp. 3342-3344, 2013.
2012
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.
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.
S. Kadam and Vanka, K., “New approximate method for the stochastic simulation of chemical systems: the representative reaction approach”, Journal of Computational Chemistry, vol. 33, no. 3, pp. 276-285, 2012.
B. P. Gurale, Vanka, K., and Shashidhar, M. S., “Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism”, Carbohydrate Research, vol. 351, pp. 26-34, 2012.
N. Kuriakose, Kadam, S., and Vanka, K., “Theoretical study of metal-metal cooperativity in the homogeneous water gas shift reaction”, Inorganic Chemistry, vol. 51, no. 1, pp. 377-385, 2012.
2011
A. Pal and Vanka, K., “DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation”, Chemical Communications, vol. 47, no. 41, pp. 11417-11419, 2011.
B. P. Gurale, Krishnaswamy, S., Vanka, K., and Shashidhar, M. S., “Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state”, Tetrahedron, vol. 67, no. 38, pp. 7280-7288, 2011.
2010
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. Vanka, Singh, G., Iyer, D., and Gupta, V. K., “DFT Study of lewis base interactions with the MgCl2 surface in the ziegler-natta catalytic system: expanding the role of the donors”, Journal of Physical Chemistry C, vol. 114, no. 37, pp. 15771-15781, 2010.
P. Pachfule, Dey, C., Panda, T., Vanka, K., and Banerjee, R., “Structural diversity in partially fluorinated metal organic frameworks (F-MOFs) composed of divalent transition metals, 1,10-phenanthroline, and fluorinated carboxylic acid”, Crystal Growth & Design, vol. 10, no. 3, pp. 1351-1363, 2010.
2008
M. A. Pitt, Zakharov, L. N., Vanka, K., Thompson, W. H., Laird, B. B., and Johnson, D. W., “Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly”, Chemical Communications, no. 33, pp. 3936 - 3938, 2008.
M. Toriyama, Maher, T. R., Holovics, T. C., Vanka, K., Day, V. W., Berrie, C. L., Thompson, W. H., and Barybin, M. V., “Multipoint anchoring of the [2.2.2.2]metacyclophane motif to a gold surface via self-assembly: coordination chemistry of a cyclic tetraisocyanide revisited”, Inorganic Chemistry, vol. 47, no. 8, pp. 3284-91, 2008.

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