| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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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