Kumar Vanka, Ph.D. - Publications

Affiliations: 
2004 University of Calgary, Calgary, Alberta, Canada 
Area:
density functional theory, catalysis, ab initio molecular dynamics, electronic structure theory

75 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Pahar S, Swamy VSVSN, Das T, Gonnade RG, Vanka K, Sen SS. Access to diverse germylenes and a six-membered dialane with a flexible β-diketiminate. Chemical Communications (Cambridge, England). 56: 11871-11874. PMID 33021295 DOI: 10.1039/d0cc05202g  0.36
2020 Mali BP, Dash SR, Nikam SB, Puthuvakkal A, Vanka K, Manoj K, Gonnade RG. Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 76: 850-864. PMID 33017318 DOI: 10.1107/S2052520620010343  0.36
2020 Kumar R, Yadav S, Gour K, Sangtani E, Dash SR, Raja A, Vanka K, Gonnade RG, Sen SS. A Tale of Biphenyl and Terphenyl Substituents for Structurally Diverse Ketiminato Magnesium, Calcium and Germanium Complexes*. Chemistry, An Asian Journal. PMID 32017423 DOI: 10.1002/asia.201901801  0.36
2019 Bisai MK, Swamy VSVSN, Das T, Vanka K, Gonnade RG, Sen SS. Synthesis and Reactivity of a Hypersilylsilylene. Inorganic Chemistry. PMID 31017406 DOI: 10.1021/acs.inorgchem.9b00418  0.36
2018 Madhu S, Gonnade RG, Das T, Vanka K, Sanjayan GJ. Twelve-Armed Hexaphenylbenzene-Based Giant Supramolecular Framework for Entrapping Guest Molecules. Chempluschem. 83: 1032-1037. PMID 31950723 DOI: 10.1002/cplu.201800478  0.36
2018 Pandey S, Raj KV, Shinde DR, Vanka K, Kashyap V, Kurungot S, Vinod CP, Chikkali SH. Iron Catalyzed Hydroformylation of Alkenes under Mild Conditions: Evidence of an Fe(II) Catalyzed Process. Journal of the American Chemical Society. PMID 29526081 DOI: 10.1021/jacs.8b01286  0.36
2016 Bagle PN, Mane MV, Vanka K, Shinde DR, Shaikh SR, Gonnade RG, Patil NT. 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 (Cambridge, England). PMID 27901528 DOI: 10.1039/c6cc08385d  0.84
2016 Chavan SP, Khatod HS, Das T, 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. 6: 50721-50725. DOI: 10.1039/c6ra03192g  1
2016 Khake SM, Jagtap RA, Dangat YB, Gonnade RG, Vanka K, Punji B. Mechanistic Insights into Pincer-Ligated Palladium-Catalyzed Arylation of Azoles with Aryl Iodides: Evidence of a PdII-PdIV-PdII Pathway Organometallics. 35: 875-886. DOI: 10.1021/acs.organomet.6b00003  1
2016 Gawade RL, Chakravarty DK, Kotmale A, Sangtani E, Joshi PV, Ahmed A, Mane MV, Das S, Vanka K, Rajamohanan PR, Puranik VG, Gonnade RG. Additive Mediated Syn-Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended π-Stacking Interactions in Driving the Self-Assembly Crystal Growth and Design. 16: 2416-2428. DOI: 10.1021/acs.cgd.6b00204  1
2016 Kumawat J, Gupta VK, Vanka K. Effect of Donors on the Activation Mechanism in Ziegler-Natta Catalysis: A Computational Study Chemcatchem. 8: 1809-1818. DOI: 10.1002/cctc.201600281  1
2015 Pal A, Vanka K. Small Molecule Activation by Constrained Phosphorus Compounds: Insights from Theory. Inorganic Chemistry. PMID 26700074 DOI: 10.1021/acs.inorgchem.5b01074  1
2015 Dangat Y, Vanka K. Exploring the reducing role of boron: added insights from theory. Dalton Transactions (Cambridge, England : 2003). PMID 26619156 DOI: 10.1039/c5dt03799a  1
2015 Jana AK, Tiwari MK, Vanka K, Sengupta N. Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures. Physical Chemistry Chemical Physics : Pccp. PMID 26608397 DOI: 10.1039/c5cp04675k  1
2015 Kuriakose N, Vanka K. Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation. Dalton Transactions (Cambridge, England : 2003). PMID 26084994 DOI: 10.1039/c5dt01058f  1
2015 Singh KK, Tiwari MK, Dhar BB, Vanka K, Sen Gupta S. Mechanism of Oxygen Atom Transfer from Fe(V)(O) to Olefins at Room Temperature. Inorganic Chemistry. 54: 6112-21. PMID 26053124 DOI: 10.1021/ic503053q  1
2015 Kuriakose N, Vanka K. Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation. Journal of Computational Chemistry. 36: 795-804. PMID 25764284 DOI: 10.1002/jcc.23855  1
2015 Mane MV, Rizvi MA, Vanka K. Computational study of metal free alcohol dehydrogenation employing frustrated lewis pairs. The Journal of Organic Chemistry. 80: 2081-91. PMID 25615238 DOI: 10.1021/jo5023052  1
2015 Singh KK, Tiwari Mk, Ghosh M, Panda C, Weitz A, Hendrich MP, Dhar BB, Vanka K, Sen Gupta S. Tuning the reactivity of Fe(V)(O) toward C-H bonds at room temperature: effect of water. Inorganic Chemistry. 54: 1535-42. PMID 25594114 DOI: 10.1021/ic502535f  1
2015 Shinde VS, Mane MV, Vanka K, Mallick A, Patil NT. Gold(I)/chiral Brønsted acid catalyzed enantioselective hydroamination-hydroarylation of alkynes: the effect of a remote hydroxyl group on the reactivity and enantioselectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 975-9. PMID 25421270 DOI: 10.1002/chem.201405061  1
2015 Chandra P, Doke DS, Umbarkar SB, Vanka K, Biradar AV. Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts Rsc Advances. 5: 21125-21131. DOI: 10.1039/c5ra00374a  1
2015 Dangat Y, Rizvi MA, Pandey P, Vanka K. Exploring activity differences between the hydroformylation catalysts: Insights from theory Journal of Organometallic Chemistry. 801: 30-41. DOI: 10.1016/j.jorganchem.2015.10.015  1
2014 Pal A, Vanka K. Can silylenes rival transition metal systems in bond-strengthening π-back donation? A computational investigation. Chemical Communications (Cambridge, England). 50: 8522-5. PMID 24947284 DOI: 10.1039/c4cc02470b  1
2014 Humne V, Dangat Y, Vanka K, 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. 12: 4832-6. PMID 24938996 DOI: 10.1039/c4ob00635f  1
2014 Kuriakose N, Vanka K. New insights into small molecule activation by acyclic silylenes: a computational investigation. Dalton Transactions (Cambridge, England : 2003). 43: 2194-201. PMID 24292330 DOI: 10.1039/c3dt52817k  1
2014 Shende VS, Shingote SK, Deshpande SH, Kuriakose N, Vanka K, Kelkar AA. Asymmetric transfer hydrogenation of imines in water/methanol co-solvent system and mechanistic investigation by DFT study Rsc Advances. 4: 46351-46356. DOI: 10.1039/c4ra07964g  1
2014 Kadam S, Vanka K. The accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations Rsc Advances. 4: 58127-58136. DOI: 10.1039/c4ra05865h  1
2014 Kumawat J, Gupta VK, Vanka K. Donor decomposition by Lewis acids in Ziegler-Natta catalyst systems: A computational investigation Organometallics. 33: 4357-4367. DOI: 10.1021/om5001259  1
2014 Mane MV, Vanka K. Proposing efficient new pendant group polymer electrolyte membranes for fuel cells: A computational study Journal of Physical Chemistry C. 118: 784-795. DOI: 10.1021/jp4081349  1
2014 Munshi MK, Gade SM, Mane MV, Mishra D, Pal S, Vanka K, Rane VH, Kelkar AA. 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): A highly efficient catalyst in glycerol carbonate synthesis Journal of Molecular Catalysis a: Chemical. 391: 144-149. DOI: 10.1016/j.molcata.2014.04.016  1
2014 Kumar M, Kumar A, Rizvi M, Mane M, Vanka K, Taneja SC, Shah BA. Synthesis of α,β-unsaturated δ-lactones by vinyl acetate mediated asymmetric cross-aldol reaction of acetaldehyde: Mechanistic insights European Journal of Organic Chemistry. 2014: 5247-5255. DOI: 10.1002/ejoc.201402551  1
2014 Kumawat J, Kumar Gupta V, Vanka K. The nature of the active site in ziegler-natta olefin polymerization catalysis systems - a computational investigation European Journal of Inorganic Chemistry. DOI: 10.1002/ejic.201402180  1
2014 Bhattacharya A, Dangat Y, Vanka K. A general procedure for a priori calculation of thermochemical properties of organic molecules and free radicals Computational Chemistry: Theories, Methods and Applications. 105-142.  1
2013 Pal A, 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 : Pccp. 15: 20857-67. PMID 24196023 DOI: 10.1039/c3cp53557f  1
2013 Phalgune UD, Vanka K, Rajamohanan PR. GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives. Magnetic Resonance in Chemistry : Mrc. 51: 767-74. PMID 24114881 DOI: 10.1002/mrc.4012  1
2013 Pal A, Vanka K. Proposing late transition metal complexes as frustrated Lewis pairs--a computational investigation. Dalton Transactions (Cambridge, England : 2003). 42: 13866-73. PMID 23912196 DOI: 10.1039/c3dt51677f  1
2013 Kuriakose N, Vanka K. Can molecular cages be effective at small molecule activation? A computational investigation. Inorganic Chemistry. 52: 4238-43. PMID 23537474 DOI: 10.1021/ic3019887  1
2013 Philkhana SC, Seetharamsingh B, Dangat YB, Vanka K, Reddy DS. Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle. Chemical Communications (Cambridge, England). 49: 3342-4. PMID 23503336 DOI: 10.1039/c3cc40541a  1
2013 Chandra P, Pandhare SL, Umbarkar SB, Dongare MK, Vanka K. Mechanistic studies on the roles of the oxidant and hydrogen bonding in determining the selectivity in alkene oxidation in the presence of molybdenum catalysts. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2030-40. PMID 23292712 DOI: 10.1002/chem.201202597  1
2013 Kadam S, Vanka K. Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach. Journal of Computational Chemistry. 34: 394-404. PMID 23079736 DOI: 10.1002/jcc.23158  1
2013 Ghatak K, Mane M, Vanka K. Metal or nonmetal cooperation with a phenyl group: Route to catalysis? A computational investigation Acs Catalysis. 3: 920-927. DOI: 10.1021/cs400174u  1
2013 Tayade KN, Mane MV, Sen S, Murthy CN, Tembe GL, Pillai SM, Vanka K, Mukherjee S. A catalytic and DFT study of selective ethylene oligomerization by nickel(II) oxime-based complexes Journal of Molecular Catalysis a: Chemical. 366: 238-246. DOI: 10.1016/j.molcata.2012.09.029  1
2013 Yetra SR, Bhunia A, Patra A, Mane MV, Vanka K, Biju AT. Enantioselective N-Heterocyclic Carbene-Catalyzed Annulations of 2-Bromoenals with 1,3-Dicarbonyl Compounds and Enamines via Chiral α,β-Unsaturated Acylazoliums Advanced Synthesis and Catalysis. 355: 1089-1097. DOI: 10.1002/adsc.201300219  1
2012 Mane MV, Venkatnathan A, Ghatak K, Vanka K. Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study. The Journal of Physical Chemistry. B. 116: 9803-11. PMID 22823519 DOI: 10.1021/jp303884p  1
2012 Gurale BP, Vanka K, Shashidhar MS. Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism. Carbohydrate Research. 351: 26-34. PMID 22316428 DOI: 10.1016/j.carres.2012.01.001  1
2012 Kuriakose N, Kadam S, Vanka K. A theoretical study of metal-metal cooperativity in the homogeneous water gas shift reaction. Inorganic Chemistry. 51: 377-85. PMID 22148425 DOI: 10.1021/ic201788t  1
2012 Kadam S, Vanka K. A new approximate method for the stochastic simulation of chemical systems: the representative reaction approach. Journal of Computational Chemistry. 33: 276-85. PMID 22108838 DOI: 10.1002/jcc.21971  1
2012 Ghatak K, Vanka K. A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH 2BH 2) 5 Computational and Theoretical Chemistry. 992: 18-29. DOI: 10.1016/j.comptc.2012.04.020  1
2011 Pal A, Vanka K. A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation. Chemical Communications (Cambridge, England). 47: 11417-9. PMID 21901195 DOI: 10.1039/c1cc13285g  1
2011 Gurale BP, Krishnaswamy S, Vanka K, Shashidhar MS. Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state Tetrahedron. 67: 7280-7288. DOI: 10.1016/j.tet.2011.07.044  1
2010 Vanka K, Singh G, Iyer D, Gupta VK. 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. 114: 15771-15781. DOI: 10.1021/jp106673b  1
2010 Pachfule P, Dey C, Panda T, Vanka K, 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 and Design. 10: 1364-1372. DOI: 10.1021/cg9013834  1
2010 Ramana CV, Patel P, Vanka K, Miao B, Degterev A. 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. 5955-5966. DOI: 10.1002/ejoc.201000769  1
2008 Pitt MA, Zakharov LN, Vanka K, Thompson WH, Laird BB, Johnson DW. Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly. Chemical Communications (Cambridge, England). 3936-8. PMID 18726040 DOI: 10.1039/b806958a  1
2008 Toriyama M, Maher TR, Holovics TC, Vanka K, Day VW, Berrie CL, Thompson WH, Barybin MV. 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. 47: 3284-91. PMID 18345627 DOI: 10.1021/ic702401b  1
2008 Vanka K, Houndonougbo Y, Lien NR, Harris JM, Farmen LM, Johnson DW, Laird BB, Thompson WH. Computational modeling of ligands for water purification nanocoatings Technical Proceedings of the 2008 Nsti Nanotechnology Conference and Trade Show, Nsti-Nanotech, Nanotechnology 2008. 3: 659-661.  1
2006 Li K, Vanka K, Thompson WH, Tunge JA. Stereochemical control in the reduction of 2-chromanols. Organic Letters. 8: 4711-4. PMID 17020284 DOI: 10.1021/ol061727g  1
2005 Vanka K, Xu Z, Ziegler T. Combined density functional theory and molecular mechanics (QM/MM) study of single-site ethylene polymerization and chain termination for the catalysts [(C6R5N=CH)C4H3N] 2PrTi+ (R = F, H) and [bis(η 5-1-indenyl)dimethylsilane]PrZr+ in the presence of the counterion Organometallics. 24: 419-430. DOI: 10.1021/om0492808  1
2005 Wondimagegn T, Xu Z, Vanka K, Ziegler T. Possible thermal decomposition routes in [MeB(C6F 5)3]-[L2TiMe-] as deactivation pathways in olefin polymerization catalysis: A combined density functional theory and molecular mechanics investigation Organometallics. 24: 2076-2085. DOI: 10.1021/om049157g  1
2005 Ziegler T, Vanka K, Xu Z. The influence of the counterion B(C6F5)3 CH3- and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2 ZrR+ (R = Me,Pr). A density functional study Comptes Rendus Chimie. 8: 1552-1565. DOI: 10.1016/j.crci.2004.10.036  1
2005 Rajagopalan B, Busch DH, Subramaniam B, Thompson W, Vanka K. Investigations of structure-activity relationships for cobalt oxygen carriers as radical catalysts for catalytic oxidations in CO2- expanded liquids Aiche Annual Meeting, Conference Proceedings. 453.  1
2004 Wondimagegn T, Xu Z, Vanka K, Ziegler T. C6F5-group transfer from [MeB(C6F 5)3]- to the metal center of L 2MMe+ (M = Ti, Zr) as a deactivation pathway in olefin polymerization catalysis: A combined density functional theory and molecular mechanics investigation Organometallics. 23: 3847-3852. DOI: 10.1021/om0497792  1
2004 Wondimagegn T, Vanka K, Xu Z, Ziegler T. First-principles quantum chemical study of thermal decomposition routes for the cationic catalyst L2TiMe+ Organometallics. 23: 5737-5743. DOI: 10.1021/om049478s  1
2004 Vanka K, Xu Z, Ziegler T. A combined density functional theory and molecular mechanics (QM/MM) study of single-site ethylene polymerization catalyzed by [(C6H 5N=CH)C4H3N]2-RM+ {M = Ti, Zr} in the presence of the counterion CH3B(C6F 5)3 - Organometallics. 23: 2900-2910. DOI: 10.1021/om034349h  1
2004 Wondimagegn T, Vanka K, Xu Z, Ziegler T. Hydrogen transfer from [MeB(C6F5)3] - to the methyl group of L2MMe+ (M = Ti, Zr) as a deactivation pathway in olefin polymerization catalysis: A combined quantum mechanics and molecular mechanics investigation Organometallics. 23: 2651-2657. DOI: 10.1021/om034232t  1
2004 Xu Z, Vanka K, Ziegler T. Influence of the counterion MeB(C6F5)3 - and solvent effects on ethylene polymerization catalyzed by [(CpSiMe2NR)TiMe]+: A combined density functional theory and molecular mechanism study Organometallics. 23: 104-116. DOI: 10.1021/om0341202  1
2004 Vanka K, Xu Z, Ziegler T. A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(tBu) 2}TiR+] in the presence of the counterion, CH 3B(C6F5)3 - Macromolecular Symposia. 213: 275-286. DOI: 10.1002/masy.200450925  1
2004 Xu Z, Vanka K, Ziegler T. The influence of the counter-ion MeB(C6F5) 3 - and solvent effects on ethylene polymerization catalyzed by [(CpSiMe2NR)TiMe]+: A combined density functional theory and molecular mechanism study Macromolecular Symposia. 206: 457-469. DOI: 10.1002/masy.200450235  1
2003 Vanka K, Xu Z, Ziegler T. A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu) 2}TiR+] in the presence of the counterion (CH 3B(C6F5)3 -) Canadian Journal of Chemistry. 81: 1413-1429.  1
2002 Vanka K, Xu Z, Ziegler T. A density functional study of ethylene insertion into the M-methyl (M = Ti, Zr) bond for different catalysts, with a QM/MM model for the counterion, B(C6F5)3CH3 - Israel Journal of Chemistry. 42: 403-415. DOI: 10.1560/J39P-4QQ0-5AYC-TX39  1
2002 Xu Z, Vanka K, Firman T, Michalak A, Zurek E, Zhu C, Ziegler T. Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization Organometallics. 21: 2444-2453. DOI: 10.1021/om011057c  1
2001 Vanka K, Ziegler T. A density functional study of the competing processes occurring in solution during ethylene polymerization by the catalyst (1,2-Me2Cp)2ZrMe+ Organometallics. 20: 905-913. DOI: 10.1021/om0008631  1
2001 Vanka K, Chan MSW, Pye CC, Ziegler T. Exploring the activation of olefin polymerisation catalysts with density functional theory Macromolecular Symposia. 173: 163-177. DOI: 10.1002/1521-3900(200108)173:1<163::AID-MASY163>3.0.CO;2-U  1
2000 Vanka K, Chan MSW, Pye CC, Ziegler T. A density functional study of ion-pair formation and dissociation in the reaction between boron- and aluminum-based Lewis acids with (1,2-Me2Cp)2ZrMe2 Organometallics. 19: 1841-1849.  1
1999 Chan MSW, Vanka K, Pye CC, Ziegler T. Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts Organometallics. 18: 4624-4636.  1
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