| Year |
Citation |
Score |
| 2024 |
Banerjee S, Vanka K. The Role of Aromatic Alcohol Additives on Asymmetric Organocatalysis Reactions: Insights from Theory. Chemistry, An Asian Journal. e202300997. PMID 38270228 DOI: 10.1002/asia.202300997 |
0.337 |
|
| 2023 |
Kumar R, Mahata B, Gayathridevi S, Raj KV, Vanka K, Sen SS. Lanthanide Mimicking by Magnesium for Oxazolidinone Synthesis. Chemistry (Weinheim An Der Bergstrasse, Germany). e202303478. PMID 37897110 DOI: 10.1002/chem.202303478 |
0.351 |
|
| 2023 |
Banerjee S, Vanka K. The "weak" C-H···S interaction drives enantioselectivity in cinchona alkaloid complex catalyzed thiocyanation. Chemistry, An Asian Journal. e202300321. PMID 37243435 DOI: 10.1002/asia.202300321 |
0.335 |
|
| 2022 |
Jadhav SB, Dash SR, Maurya S, Nanubolu JB, Vanka K, Chegondi R. Enantioselective Cu(I)-catalyzed borylative cyclization of enone-tethered cyclohexadienones and mechanistic insights. Nature Communications. 13: 854. PMID 35165287 DOI: 10.1038/s41467-022-28288-7 |
0.323 |
|
| 2021 |
Kumar R, Bisai MK, Jain S, Vanka K, Sen SS. Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach. Chemical Communications (Cambridge, England). PMID 34568884 DOI: 10.1039/d1cc04148g |
0.305 |
|
| 2021 |
Rani S, Dash SR, Bera A, Alam MN, Vanka K, Maity P. Phosphite mediated asymmetric N to C migration for the synthesis of chiral heterocycles from primary amines. Chemical Science. 12: 8996-9003. PMID 34276927 DOI: 10.1039/d1sc01217g |
0.35 |
|
| 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 |
0.358 |
|
| 2020 |
Jain S, Vanka K. The Effect of Solvent-Substrate Non-covalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions. The Journal of Physical Chemistry. A. PMID 32894951 DOI: 10.1021/Acs.Jpca.0C05738 |
0.374 |
|
| 2020 |
Yadav S, Kumar R, Raj KV, Yadav P, Vanka K, Sen SS. Amidinato Germylene-Zinc Complexes: Synthesis, Bonding, and Reactivity*. Chemistry, An Asian Journal. PMID 32780439 DOI: 10.1002/Asia.202000807 |
0.358 |
|
| 2020 |
Rysak V, Dixit R, Trivelli X, Merle N, Agbossou-Niedercorn F, Vanka K, 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. 10: 4586-4592. DOI: 10.1039/D0Cy00775G |
0.455 |
|
| 2020 |
Awasthi A, Mukherjee A, Singh M, Rathee G, Vanka K, Chandra R. Highly efficient chemoselective N-tert butoxycarbonylation of aliphatic/aromatic/heterocyclic amines using diphenylglycoluril as organocatalyst Tetrahedron. 76: 131223. DOI: 10.1016/J.Tet.2020.131223 |
0.315 |
|
| 2019 |
Gupta V, Sahu D, Jain S, Vanka K, Singh RP. Diastereoselective multi-component tandem condensation: synthesis of 2-amino-4-(2-furanone)-4H-chromene-3-carbonitriles. Organic & Biomolecular Chemistry. PMID 31573594 DOI: 10.1039/C9Ob01345H |
0.353 |
|
| 2019 |
Bisai MK, Yadav S, Das T, Vanka K, Sen SS. Lithium compounds as single site catalysts for hydroboration of alkenes and alkynes. Chemical Communications (Cambridge, England). PMID 31509122 DOI: 10.1039/C9Cc05783H |
0.394 |
|
| 2019 |
Jain S, Vanka K. Can the solvent enhance the rate of chemical reactions through C-H/π interactions? insights from theory. Physical Chemistry Chemical Physics : Pccp. PMID 31225546 DOI: 10.1039/C9Cp02646K |
0.355 |
|
| 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 |
0.318 |
|
| 2019 |
Swamy VSVSN, Raj KV, Vanka K, Sen SS, Roesky HW. Silylene induced cooperative B-H bond activation and unprecedented aldehyde C-H bond splitting with amidinate ring expansion. Chemical Communications (Cambridge, England). PMID 30839989 DOI: 10.1039/C9Cc00296K |
0.331 |
|
| 2019 |
Mane KD, Mukherjee A, Vanka K, Suryavanshi GM. Metal Free Regioselective Cross Dehydrogenative Coupling of Cyclic Ethers and Aryl carbonyls. The Journal of Organic Chemistry. PMID 30645114 DOI: 10.1021/Acs.Joc.8B03048 |
0.4 |
|
| 2019 |
Pait M, Kundu G, Tothadi S, Karak S, Jain S, Vanka K, Sen SS. C-F Bond Activation by Saturated NHC: Mesoionic Compound Formation and its Unprecedented Adduct with B(C6F5)3. Angewandte Chemie (International Ed. in English). PMID 30600895 DOI: 10.1002/Anie.201814616 |
0.369 |
|
| 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 |
0.333 |
|
| 2018 |
Bisai MK, Das T, Vanka K, Sen SS. Easily accessible lithium compound catalyzed mild and facile hydroboration and cyanosilylation of aldehydes and ketones. Chemical Communications (Cambridge, England). PMID 29736510 DOI: 10.1039/C8Cc02314J |
0.381 |
|
| 2018 |
Mukherjee A, Pattanayak S, Sen Gupta S, Vanka K. What drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation. Physical Chemistry Chemical Physics : Pccp. PMID 29717729 DOI: 10.1039/C8Cp01333K |
0.378 |
|
| 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 |
0.332 |
|
| 2018 |
Banerjee S, Vanka K. B(C6F5)3: Catalyst or Initiator? Insights from Computational Studies into Surrogate Silicon Chemistry Acs Catalysis. 8: 6163-6176. DOI: 10.1021/Acscatal.7B04489 |
0.398 |
|
| 2018 |
Yadav S, Dixit R, Bisai MK, Vanka K, Sen SS. Alkaline Earth Metal Compounds of Methylpyridinato β-Diketiminate Ligands and Their Catalytic Application in Hydroboration of Aldehydes and Ketones Organometallics. 37: 4576-4584. DOI: 10.1021/Acs.Organomet.8B00568 |
0.4 |
|
| 2018 |
Khake SM, Jain S, Patel UN, Gonnade RG, Vanka K, Punji B. Mechanism of Nickel(II)-Catalyzed C(2)–H Alkynylation of Indoles with Alkynyl Bromide Organometallics. 37: 2037-2045. DOI: 10.1021/Acs.Organomet.8B00177 |
0.443 |
|
| 2018 |
Pahar S, Karak S, Pait M, Raj KV, Vanka K, Sen SS. Access to Silicon(II)– and Germanium(II)–Indium Compounds Organometallics. 37: 1206-1213. DOI: 10.1021/Acs.Organomet.8B00093 |
0.316 |
|
| 2018 |
Patel UN, Jain S, Pandey DK, Gonnade RG, Vanka K, Punji B. Mechanistic Aspects of Pincer Nickel(II)-Catalyzed C–H Bond Alkylation of Azoles with Alkyl Halides Organometallics. 37: 1017-1025. DOI: 10.1021/Acs.Organomet.8B00025 |
0.455 |
|
| 2018 |
Singh SK, Banerjee S, Vanka K, Dhepe PL. Understanding interactions between lignin and ionic liquids with experimental and theoretical studies during catalytic depolymerisation Catalysis Today. 309: 98-108. DOI: 10.1016/J.Cattod.2017.09.050 |
0.365 |
|
| 2017 |
Yadav S, Dixit R, Vanka K, Sen SS. Beyond Hydrofunctionalization: A Well-Defined Calcium Compound Catalyzed Mild and Efficient Carbonyl Cyanosilylation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29235696 DOI: 10.1002/Chem.201705795 |
0.424 |
|
| 2017 |
Pandey G, Tiwari SK, Singh B, Vanka K, Jain S. p-Selective (sp(2))-C-H functionalization for an acylation/alkylation reaction using organic photoredox catalysis. Chemical Communications (Cambridge, England). PMID 29098225 DOI: 10.1039/C7Cc07529D |
0.336 |
|
| 2017 |
Jain S, Vanka K. The Unusual Role of the Aromatic Solvent in Single Site Al(I) Chemistry: Insights from Theory. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28730755 DOI: 10.1002/Chem.201701642 |
0.377 |
|
| 2017 |
Tiwari MK, Vanka K. Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions. Chemical Science. 8: 1378-1390. PMID 28451279 DOI: 10.1039/C6Sc03642B |
0.305 |
|
| 2017 |
Patel K, Deshmukh S, Bodkhe D, Mane M, Vanka K, Shinde D, Rajamohanan PR, Nandi S, Vaidhyanathan R, Chikkali SH. Secondary Interactions Arrest the Hemiaminal Intermediate to Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones. The Journal of Organic Chemistry. PMID 28378576 DOI: 10.1021/Acs.Joc.7B00352 |
0.719 |
|
| 2017 |
Ramana CV, Srinivas K, Kommagalla Y, Dangat Y, Vanka K. Electronic Control on Linear vs Branched Alkylation of 2-/3-Aroylbenzofurans with Acrylates: Combined DFT and Synthetic Studies. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28370600 DOI: 10.1002/Chem.201700643 |
0.406 |
|
| 2017 |
Rao VU, Kumar K, Das T, Vanka K, Singh RP. DBU-mediated Diastereoselective Aldol-type Cyanomethylation of Isatins. The Journal of Organic Chemistry. PMID 28357854 DOI: 10.1021/Acs.Joc.7B00512 |
0.411 |
|
| 2017 |
Karak S, Kumar S, Bera S, Díaz DD, Banerjee S, Vanka K, Banerjee R. Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks. Chemical Communications (Cambridge, England). PMID 28295109 DOI: 10.1039/C7Cc00539C |
0.314 |
|
| 2017 |
Bisai MK, Pahar S, Das T, Vanka K, Sen SS. Transition metal free catalytic hydroboration of aldehydes and aldimines by amidinato silane. Dalton Transactions (Cambridge, England : 2003). PMID 28168256 DOI: 10.1039/C6Dt04893E |
0.418 |
|
| 2017 |
Bera S, Basu A, Tothadi S, Garai B, Banerjee S, Vanka K, Banerjee R. Odd-Even Alternation in Tautomeric Porous Organic Cages with Exceptional Chemical Stability. Angewandte Chemie (International Ed. in English). PMID 28097801 DOI: 10.1002/Anie.201611260 |
0.401 |
|
| 2017 |
Kumawat J, Gupta VK, Vanka K. Role of the (104) MgCl2 Lateral Cut in Ziegler–Natta Catalysis: A Computational Investigation The Journal of Physical Chemistry C. 122: 285-296. DOI: 10.1021/Acs.Jpcc.7B07893 |
0.38 |
|
| 2017 |
Mane MV, Vanka K. Less Frustration, More Activity-Theoretical Insights into Frustrated Lewis Pairs for Hydrogenation Catalysis Chemcatchem. 9: 3013-3022. DOI: 10.1002/Cctc.201700289 |
0.732 |
|
| 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 |
0.678 |
|
| 2016 |
Gupta V, Rao VU, Das T, Vanka K, Singh RP. Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: Access to substituted phenanthrenes. The Journal of Organic Chemistry. PMID 27232691 DOI: 10.1021/Acs.Joc.6B00507 |
0.381 |
|
| 2016 |
Ghosh S, Deka H, Dangat YB, Saha S, Gogoi K, Vanka K, Mondal B. Reductive nitrosylation of nickel(ii) complex by nitric oxide followed by nitrous oxide release. Dalton Transactions (Cambridge, England : 2003). PMID 27230278 DOI: 10.1039/C6Dt00826G |
0.321 |
|
| 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 |
0.385 |
|
| 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 |
0.382 |
|
| 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 |
0.651 |
|
| 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 |
0.39 |
|
| 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 |
0.393 |
|
| 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 |
0.366 |
|
| 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 |
0.301 |
|
| 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 |
0.423 |
|
| 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 |
0.331 |
|
| 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 |
0.39 |
|
| 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 |
0.687 |
|
| 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 |
0.318 |
|
| 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 |
0.718 |
|
| 2015 |
Shinde VS, Mane MV, Vanka K, Mallick A, Patil NT. Gold/Chiral Phosphoric Acid Catalyzed Hydroamination–Hydroarylation of Alkynes Synfacts. 11: 168-168. DOI: 10.1055/S-0034-1379780 |
0.672 |
|
| 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 |
0.401 |
|
| 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 |
0.372 |
|
| 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 |
0.375 |
|
| 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 |
0.39 |
|
| 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 |
0.375 |
|
| 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 |
0.427 |
|
| 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 |
0.373 |
|
| 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 |
0.67 |
|
| 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 |
0.723 |
|
| 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 |
0.707 |
|
| 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 |
0.392 |
|
| 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 |
0.399 |
|
| 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 |
0.376 |
|
| 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 |
0.327 |
|
| 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 |
0.341 |
|
| 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 |
0.721 |
|
| 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 |
0.726 |
|
| 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 |
0.709 |
|
| 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 |
0.683 |
|
| 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 |
0.376 |
|
| 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 |
0.408 |
|
| 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 |
0.371 |
|
| 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 |
0.35 |
|
| 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 |
0.339 |
|
| 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 |
0.362 |
|
| 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 |
0.309 |
|
| 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 |
0.34 |
|
| 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 |
0.514 |
|
| 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 |
0.564 |
|
| 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 |
0.537 |
|
| 2005 |
Vanka K, Xu Z, Seth M, Ziegler T. Aspects of coordination polymerization in heterogeneous and homogeneous catalysis. A computational survey Topics in Catalysis. 34: 143-164. DOI: 10.1007/S11244-005-3807-3 |
0.572 |
|
| 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 |
0.567 |
|
| 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 |
0.561 |
|
| 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 |
0.507 |
|
| 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 |
0.581 |
|
| 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 |
0.539 |
|
| 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 |
0.533 |
|
| 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 |
0.538 |
|
| 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 (CH3B(C6F5)3)1 Canadian Journal of Chemistry. 81: 1413-1429. DOI: 10.1139/V03-177 |
0.524 |
|
| 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 |
0.54 |
|
| 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 |
0.545 |
|
| 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 |
0.508 |
|
| 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 |
0.537 |
|
| 2000 |
Vanka K, Chan MSW, Pye aCC, 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. DOI: 10.1021/Om990830P |
0.478 |
|
| 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. DOI: 10.1021/Om9903285 |
0.561 |
|
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