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2025
(6) Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole
Journal of Molecular Structure 2025
DOI-https://doi.org/10.1016/j.molstruc.2025.142274
(5) Unlocking Thermodynamic Enolate for Kinetically Controlled Desymmetrizing Vinylogous (4+1) Carbospiroannulation
Sanjay Singh, Abhijeet Singh, Rinu Pandya, Kumar Vanka, Ravi Prakash Singh*
Chemistry - A European Journal 2025
DOI-https://doi.org/10.1002/chem.202500671
(4) Investigating visible range photoresponse of organic single-crystal of green fluorescent protein analogue
Nanoscale 2025
DOI-https://doi.org/10.1039/D4NR05252H
(3) Iron-catalyzed Chemoselective Reduction of Enimines to N-allylicAmines via Hydrosilylation
Tanuja Tewari, Maulali H. Shaikh, Himanshu Sharma, Kumar Vanka, Samir H. Chikkali*
Asian Journal Of Organic Chemistry 2025
DOI-https://doi.org/10.1002/ajoc.202400762
(2) Synthesis and Concomitant Polymorphs of Green Fluorescence Protein Chromophore-Anthracene-Based Fluorescent Analogue
Bhupendra P. Mali, Niteen B. Dabke, Soumya R. Dash, Anupam Biswas, Kumar Vanka, Kochunnoonny Manoj, Rajesh G. Gonnade*
Cryst. Growth Des. 2025
DOI-https://doi.org/10.1021/acs.cgd.4c01347
(1) Ce[N(SiMe3)2]3(THF)3-Catalyzed Hydroboration of CO2, Esters and Epoxides with Pinacolborane: Selective Synthesis of Methanol in Multigram Scale
Md Jabed Hossain, Brij Kumar Shah, Soumya Ranjan Dash, Kashish, Kumar Vanka*, and Shabana Khan*
Chem. Eur. J. 2025
DOI-https://doi.org/10.1002/chem.202403449
2024
(27) Studies on the Stereoselective Synthesis of Sacubitril via a Chiral Amine Transfer Approach
Ravindar Kontham, Megha V Sadanande, Sagar S Thorat, Himanshu Sharma, Geetika Singh, Kumar Vanka, Rajesh G Gonnade
Chem. Asian J. (2024)
DOI-https://doi.org/10.1002/asia.202401223
(26) Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-kO}cobalt(II)
Ekaterina Kinshakova, Batirbay Torambetov,* Simranjeet Kaur, Jamshid Ashurov and Shakhnoza Kadirova
Acta Cryst. (2024)
DOI-https://doi.org/10.1107/S2056989024011939
(25) Double Anchoring Squaraine Dye with Triazatruxene Amine Donor for Dye-Sensitized Solar Cells: Sequential Cosensitization for Panchromatic Light-Harvesting
Kiran Balaso Ingole, Jesna Siby, Rinu Pandya, Kumar Vanka, Kothandam Krishnamoorthy,* and Jayaraj Nithyanandhan
Journal of Photochemistry & Photobiology, A: Chemistry 2024
DOI-https://doi.org/10.1016/j.jphotochem.2024.116229
(24) A Pair of Dinuclear Fe(II) Enantiomers: Syntheses and Structures of ΛΔ/ΔΛ-Bis(Dihydridoborate) Complexes
Urminder Kaur, Sourav Gayen, Himanshu Sharma, Kumar Vanka,* and Sundargopal Ghosh*
Chem. Eur. J. 2024
DOI-https://doi.org/10.1002/chem.202404469
(23) Unprecedented C–F bond cleavage in perfluoronaphthalene during cobaltocene reduction
Gargi Kundu, Debjit Pramanik, Soumya Ranjan Dash, Ravi Kumar, Mayur Sangole, Srinu Tothadi, Aryya Ghosh, Kumar Vanka, Kirandeep Singh and Sakya S. Sen
Dalton Trans., 2024
DOI-https://doi.org/10.1039/d4dt02791d
(22) Uncovering diverse reactivity of NHCs with diazoalkane: C–H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Kajal Balayan, Himanshu Sharma, Kumar Vanka, Rajesh G. Gonnade , Sakya S. Sen
Chem. Sci., 2024
DOI-https://doi.org/10.1039/d4sc05740f
(21) Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization
Maulali H Shaikha, Rohan V Ramekara, Shailaja Jawoora, Soumya R Dash, Rajkumar S Birajadara,Sandip B Pawala, Nandakumar Thenmanid, Kumar Vanka, and Samir H Chikkali*
JOURNAL OF MACROMOLECULAR SCIENCE, PART A: PURE AND APPLIED CHEMISTRY, 2024
DOI-https://doi.org/10.1080/10601325.2024.2409753
(20) Germylene Mediated Reductive C−C and C−N Coupling of an Isocyanide and its Device Application
Dr. Kritika Gour, Debjit Pramanik, Soumya Ranjan Dash, Dipak Dattatray Shinde, Geethu Venugopal, Dr. Kumar Vanka*, Dr. Arup K. Rath*, Dr. Sakya S. Sen*
Angewandte Chemie International Edition, 2024
DOI-https://doi.org/10.1002/anie.202417052
(19) Unravelling the Prebiotic Origins of the Simplest α-Ketoacids in Cometary Ices: A Computational Investigation
Soumya Ranjan Dash, Rinu Pandya, Geetika Singh, Himanshu Sharma, Tamal Das, Hritwik Haldar, Srinivas Hotha* and Kumar Vanka*
Chem. Commun., 2024
DOI- https://doi.org/10.1039/D4CC03074E
(18) Depolymerization of Waste Polycarbonates to Value Added Products
Ganeshdev Padhi, Vaibhav Ramchandra Pansare, Gamidi Rama Krishna, Nagaraju Barsu, Pansare Vaibhav Ramachandra, Priyam Bajpai, Kumar Vanka
ChemSusChem 2024, e202400756
DOI- https://doi.org/10.1002/cssc.202400756
(17) Unveiling the Inverse Sandwich Complexes of XeO3: A Computational Exploration
Soumya Ranjan Dash and Kumar Vanka
Inorganic Chemistry 2024 63 (29), 13585-13593
DOI- https://doi.org/10.1021/acs.inorgchem.4c01744
(16) Rational Monomer Design for the Synthesis of Conjugated Polymers by Direct Heteroarylation Polymerization
Navnath R. Kakde, Himanshu Sharma, Nitin V. Dalvi, Kumar Vanka, and Asha S.K*
ACS Polymers Au 0, 0, pp
DOI- https://doi.org/10.1021/acspolymersau.4c00050
(15) In Silico Discovery of a Neutral 2π Aromatic Silicon Aluminum Compound
Himanshu Sharma and Kumar Vanka*
Organometallics 2024 43 (14), 1583-1592
DOI- https://doi.org/10.1021/acs.organomet.4c00151
(14) Taming XeO3 with Aza-Crowns: Computational Studies into σ-Hole Mediated Host-Guest Interactions
Soumya Ranjan Dash, Kumar Vanka*
ChemPhysChem 2024, e202400302
DOI- https://doi.org/10.1002/cphc.202400302
(13) Crystal Engineering for Intramolecular π—π Stacking: Effect of Substitution of Electron Donating and Withdrawing Group on Molecular Geometry in Conformationally Flexible Sulfoesters and Sulfonamides
Samir R Shaikh, Rupesh L. Gawade, Niteen B Dabke, Soumya Ranjan Dash, Kumar Vanka and Rajesh G. Gonnade
CrystEngComm, 2024,26, 3557-3573
DOI- https://doi.org/10.1039/D4CE00309H
(12) Brønsted Acid-Promoted Cyclodimerization of α,β-Unsaturated γ-Ketoesters: Construction of Fused Pyrano-ketal-lactones and γ-Ylidene-butenolides
Ramavath Vinod kumar, Ashwini K. Nakate, Himanshu Sharma,Kumar Vanka,Gamidi Rama Krishna and Ravindar Kontham*
ACS Omega 2024, 9, 18, 19859–19878
DOI- https://doi.org/10.1021/acsomega.3c08873
(11) Computational Studies of Small Molecule Activation Using Low-Valent Group 13 and Group 14 Elements
Shailja Jain, Vipin K. Raj, and Kumar Vanka
In Encyclopedia of Inorganic and Bioinorganic Chemistry, 2024, R.A. Scott (Ed.).
DOI- https://doi.org/10.1002/9781119951438.eibc2872
(10) Nickel-catalyzed tandem conversion of paraformaldehyde: methanol to hydrogen and formate/chemo- and stereoselective hydrogenation of alkynes under neutral conditions
Murugan Subaramanian, Subarna Sukanya Padhy,Chandrakanth Gouda,Tamal Das,Kumar Vanka and Ekambaram Balaraman*
Catal. Sci. Technol., 2024,14, 2779-2793
DOI- https://doi.org/10.1039/D3CY01699D
(9) Effect of position of Donor Units and Alkyl Groups on Dye-Sensitized Solar cell Devic performance:Indoline-Aniline Donor-Based Visible Light Active Unsymmetrical Squaraine Dyes
Amrita Singh, Ambarish Kumar Singh, Ruchi Dixit, Kumar Vanka, Kothandam Krishnamoorthy*, Jayaraj Nithyanandhan*
ACS Omega 2024, 9, 14, 16429–16442
DOI- https://doi.org/10.1021/acsomega.4c00123
(8) Iron-catalyzed hydrosilylation of alkynes: scope and mechanistic insights
Anirban Sen,Tanuja Tewari,Rohit Kumar,C P Vinod,Himanshu Sharma, Kumar Vanka and
Samir H. Chikkali*
Catal. Sci. Technol., 2024,14, 2752-2760
DOI: https://doi.org/10.1039/D3CY01775C
(7) Unravelling Polymorphism-Driven Luminescence in GFP Chromophore Analogues: Insights into Phase Transition and Morphology-Dependent Optical Waveguide Properties
Niteen B. Dabke, Yash Raut, Bhupendra P. Mali, Rinu Pandya, Kumar Vanka, Kochunnoonny Manoj and Rajesh G. Gonnade*
J. Mater. Chem. C, 2024,12, 8368-8379
DOI: https://doi.org/10.1039/D3TC04676A
(6) Size Matters: Computational Insights into the Crowning of Noble Gas Trioxides
Soumya Ranjan Dash, Himanshu Sharma, Mrityunjay K. Tiwari, Lutz Greb, and Kumar Vanka
Inorganic Chemistry 2024, 63, 9, 4099–4107
DOI: https://doi.org/10.1021/acs.inorgchem.3c03782
(5) Visible, Far-Red, and Near-Infrared Active Unsymmetrical Squaraine Dyes Based on Extended Conjugation within the Polymethine Framework for Dye-Sensitized Solar Cells
Amrita Singh, Ambarish Kumar Singh, Ruchi Dixit, Kumar Vanka, Kothandam Krishnamoorthy*, and Jayaraj Nithyanandhan*
ACS Applied Energy Materials 2024; 7, 4, 1461-1475
DOI: https://doi.org/10.1021/acsaem.3c02610
(4) Far- red active unsymmetrical squaraine dyes containing N- arylated indoline donors for dye sensitized solar cells
Avinash P. Jadhav, Ambarish Kumar Singh, Rinu Pandya, Kumar Vanka, Kothandam Krishnamoorthy, Nithyanandhan Jayaraj*
Photochem Photobiol. 2024; 00: 1-11
DOI: https://doi.org/10.1111/php.13907
(3) The Role of Aromatic Alcohol Additives on Asymmetric Organocatalysis Reactions: Insights from Theory
Subhrashis Banerjee, Kumar Vanka*
Chem. Asian J. 2024, 19, e202300997
DOI: https://doi.org/10.1002/asia.202300997
(2) Exploring Unconventional σ-Hole Interactions: Computational Insights into the Interaction of XeO3 with Non-Aromatic Coordinating Solvents
Soumya Ranjan Dash, Kumar Vanka*
ChemPhysChem 2024, 25, e202300908
DOI: https://doi.org/10.1002/cphc.202300908
(1) Brønsted acid- and Ni(II)-catalyzed C–H oxidation/ rearrangement of cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential anticancer agents
Ratanamala S. Darole, Shailendra Singh Choudhary, Himanshu Sharma, Bhupendra P. Mali, Booblan Gopu, Kumar Vanka and Beeran Senthilkumar*
Org. Biomol. Chem., 2024, 22, 1038–1046
DOI: https://doi.org/10.1039/D3OB01428B
2023
(20) Tridentate NacNac Tames T-Shaped Nickel(I)Radical
S. Pahar, V. Sharma, K. Vipin Raj, M. P. Sangole, C. P. George, K. Singh, Kumar Vanka, R. G. Gonnade, Sakya S. Sen*
Chem. Eur. J. 2024, 30, e202303957
DOI: https://doi.org/10.1002/chem.202303957
(19) Synthesis of Si(IV)- and Ge(II)-Substituted Amines, Hydrazone, and Hydrazine from Hypersilyl Germylene.
V. S. Ajithkumar, Pratiksha B. Ghanwat, K. Vipin Raj, Kumar Vanka, Rajesh G. Gonnade,
and Sakya S. Sen*.
Organometallics, 2023, 42, 20, 2983-2990
DOI: https://doi.org/10.1021/acs.organomet.3c00318
(18) Lanthanide Mimicking by Magnesium for Oxazolidinone Synthesis.
Rohit Kumar, Biplab Mahata, S Gayathridevi, K. Vipin Raj, Kumar Vanka, Sakya S. Sen*.
Chem. Eur. J., 2024, 30, e202303478
DOI: https://doi.org/10.1002/chem.202303478
(17) H-atom site exchange in iridium trans-dihydrogen/hydride complex, trans-[Ir(H)(η2-H2)(iPr)4(POCOP)(DMAP)]+
Nisha K. Agrawal, Gayathridevi S, Soumya Ranjan Dash, Kumar Vanka,* and Balaji R. Jagirdar*
Dalton Trans., 2023, 52, 13858-13863
DOI: https://doi.org/10.1039/D3DT02366D
(16) A Zwitterionic Tetrastanna(II) Cyclic Crown
Padmini Sahoo, Purva Chibde, Satyabrata Das, Subhrashis Banerjee, Bhupendra P. Mali,
Dr. Kumar Vanka, Dr. Rajesh G. Gonnade, Prof. Dr. Cem. B. Yildiz, Dr. Moumita Majumdar
Eur. J. Inorg. Chem. 2023, 26, e202300249
DOI: https://doi.org/10.1002/ejic.202300249
(15) Enhancing Diradical Character of Chichibabin's Hydrocarbon through Fluoride Substitution
Gargi Kundu, Soumya Ranjan Dash, Ravi Kumar, Kumar Vanka, Aryya Ghosh, Sakya S. Sen
ChemPlusChem, 2023, 88, e202300273
DOI: https://doi.org/10.1002/cplu.202300273
(14) Activation of the Olefinic C-H ond of NHC and NHO by Perimidine-Based Silicon and Germanium Compounds.
Kritika Gour, Debjith Pramanik, Soumya Ranjan Dash, Srinu Tothadi, Kumar Vanka,
and Sakya S. Sen
Organometallics, 2023, 42, 15, 1909–1917
DOI: https://doi.org/10.1021/acs.organomet.3c00167
(13) On the competition between six-membered and five-membered NHC towards alane centered ring expansion
Kajal Balayan, Himanshu Sharma, Kumar Vanka, Sapna Ravindranathan, Rajesh G. Gonnade and Sakya Singha Sen
Chem. Commun., 2023, 59, 8540-8543 DOI: https://doi.org/10.1039/D3CC02063K
(12) Pd Nanoparticles Supported on N-Incorporated Hybrid Organosilica as an Active and Selective Low-Temperature Phenol Hydrogenation Catalyst
K. J. Betsy, Priyam Bajpai, Anish Lazar, Kumar Vanka, and C. P. Vinod
ACS Appl. Nano Materials 2023, 6, 13, 11500–11512 DOI: https://doi.org/10.1021/acsanm.3c01540
(11) 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
Bhupendra P. Mali, Soumya Ranjan Dash, Mari Annadhasan, Anupam Biswas, Kochunnoonny Manoj, Kumar Vanka, and Rajesh G. Gonnade
Cryst. Growth Des. 2023,23, 7, 5052–5065 DOI: https://doi.org/10.1021/acs.cgd.3c00307
Subhrashis Banerjee, Kumar Vanka
Chem. Asian J. 2023, 18, e202300321, DOI: https://doi.org/10.1002/ejic.202300167
(9) Six-Membered NHC Stabilized Monomeric Zinc Complexes
Kritika Gour, Gargi Kundu, Soumya Dash, Kumar Vanka, Srinu Tothadi, and Sakya S. Sen
Eur. J. Inorg. Chem. 2023, 26, e202300167, DOI: https://doi.org/10.1002/ejic.202300167
(8) Rivaroxaban Eutectics with Improved Solubility, Dissolution Rate, Bioavailability and Stability
Parth S Shaligram, Christy P George, Himanshu Sharma, Kakasaheb R Mahadik, Sharvil Patil, Kumar Vanka, S Arulmozhi, and Rajesh G. Gonnade
CrystEngComm, 2023, 25, 3253-3263, DOI: https://doi.org/10.1039/D3CE00261F
(7) Taming the parent oxoborane
Sakya Singha Sen, Gargi Kundu, P. R. Amrutha, K. Vipin Raj, Srinu Tothadi, and Kumar Vanka
Chem. Sci., 2023,14, 5894-5898,DOI: https://doi.org/10.1039/D3CE00261F
(6) The Potential Role of Lewis Acid-Base Adducts in Enhancing Stereoselectivity in Ziegler–Natta Catalysts: A DFT Study
K. Vipin Raj*, Virendra Kumar Gupta, and Kumar Vanka*
J. Phys. Chem. C 2023, 127, 15, 7220–7229,DOI: 10.1021/acs.jpcc.3c00814
(5) Dual Routes toward Observation of a trans-H2/Hydride Complex in an Iridium Pincer System and Hydrogenation Catalytic Activity
Nisha K. Agrawal, Soumya R. Dash, Kumar Vanka,* and Balaji R. Jagirdar*
Organometallics 2023, 42, 6, 441–456,DOI: 10.1021/acs.organomet.2c00641
(4) Controlled reduction of isocyanates to formamides using monomeric magnesium
Rohit Kumar, Vishal Sharma, Subhrashis Banerjee, Kumar Vanka, and Sakya S. Sen
Chem. Commun., 2023,59, 2255-2258,DOI:10.1039/D3CC00036B
(3) A zwitterionic disilanylium from an unsymmetric disilene
Milan Kumar Bisai, V. S. Ajithkumar, K. Vipin Raj, Kumar Vanka, Rajesh G. Gonnade, Sakya S. Sen
Chem. Commun., 2023,59, 1669-1672,DOI:10.1039/D2CC06954G
(2) Visible-Light Active Unsymmetrical Squaraine Dyes with 1 V of Open-Circuit Voltage For Dye-sensitized Solar Cell
Amrita Singh, Ambarish Kumar Singh, Ruchi Dixit, Kumar Vanka, Kothandam Krishnamoorthy, Nithyanandhan Jayaraj
ChemPhotoChem, 2023,7, e202200328,DOI:10.1002/cptc.202200328
(1) Computational Insights into the Iron-Catalyzed Magnesium-Mediated Hydroformylation of Alkynes
Himanshu Sharma, Tanuja Tewari, Samir H. Chikkali*, Kumar Vanka*
Journal of Organometallic Chemistry, 2023,122621, DOI:10.1016/j.jorganchem.2023.122621
2022
(17) Silver Dependent Enantiodivergent Gold(I) Catalysed Asymmetric Intramolecular Hydroamination of Alkenes: A Theoretical Study
Ruchi Dixit; Himanshu Sharma; Francine Agbossou-Niedercorn; Kumar Vanka*; Christophe Michon*
Catalysts 2022, 12(11), 1392,DOI:10.3390/catal12111392
Anand B. Shabade; Dipesh M. Sharma; Priyam Bajpai; Rajesh G. Gonnade; Kumar Vanka; Benudhar Punji
Chem. Sci., 2022,13, 13764-13773,DOI:10.1039/D2SC05274A
(15) Tridentate NacNac Stabilized Tin and Nickel Complexes: Access to a Monomeric Nickel Hydride and Its Catalytic Application
Inorg. Chem. 2022, 61, 43, 17370–17377,DOI:10.1021/acs.inorgchem.2c03227
(14) Luminescent magnesium complexes with intra- and inter-ligand charge transfer
Rohit Kumar; Sanjukta Pahar; Joy Chatterjee; Soumya Ranjan Dash; Rajesh G. Gonnade; Kumar Vanka; Sakya S. Sen
Chem. Commun., 2022,58, 11843-11846,DOI:10.1039/D2CC04142A
(13) Highly Site-Selective Direct C–H Bond Functionalization of Unactivated Arenes with Propargyl α-Aryl-α-diazoacetates via Scandium Catalysis
Balu S. Navale; Debasish Laha; Subhrashis Banerjee; Kumar Vanka; Ramakrishna G. Bhat
J. Org. Chem. 2022, 87, 21, 13583–13597,DOI:10.1021/acs.joc.2c01185
(12) Versatile chemistry of six-membered NHC with boranes: bromination at sp3 borane, activation of B–H bond of HBpin, and ring expansion of NHC
Gargi Kundu; Ruchi Dixit; Srinu Tothadi; Kumar Vanka; Sakya Singha Sen
Dalton Trans., 2022,51, 14452-14457,DOI:10.1039/D2DT01707E
(11) Direct (Hetero)arylation (DHAP) Polymerization of Conjugated Polymers – New A-B-A Monomer Design for P(NDI2OD-T2) & The Challenges of adopting DHAP for Continuous Flow Processes
Navnath R Kakde; Bharathkumar H J; Bhaiyyasaheb Anurath Wavhal; Arun Nikam; Suneha Rajendra Patil; Soumya Ranjan Dash; Kumar Vanka; Kothandam Krishnamoorthy; Amol Kulkarni; S. K. Asha
J. Mater. Chem. C, 2022,10, 13025-13039,DOI:10.1039/D2TC02514K
(10) Direct oxidation of bromo-derived Fischer–Borsche oxo-ring using molecular iodine with combined experimental and computational study
Vivek T. Humne; Monica H. Ghom; Mahavir S. Naykode; Yuvraj Dangat;
Kumar Vanka; Pradeep Lokhandeb
Org. Biomol. Chem., 2022,20, 5726-5729,DOI:10.1039/D2OB00793B
(9) Computational Insights into Hydroboration with Acyclic α-Borylamido-Germylene and Stannylene Catalysts: Cooperative Dual Catalysis the Key to System Efficiency
Subhrashis Banerjee; Kumar Vanka
Polyhedron,2022,222,115907,DOI:10.1016/j.poly.2022.115907
(8) Predicting the Redox Potentials of Phenazine Derivatives Using DFT-Assisted Machine Learning
Siddharth Ghule; Soumya R. Dash; Sayan Bagchi; Kavita Joshi; Kumar Vanka
ACS Omega 2022,7,14,11742–11755,DOI:10.1021/acsomega.1c06856
(7) A Well-Defined Calcium Compound Catalyzes Trimerization of Arylisocyanates into 1,3,5-Triarylisocyanurates
Rohit Kumar; Vishal Sharma; Shailja Jain; Himanshu Sharma; Kumar Vanka; Sakya S. Sen
ChemCatChem 2022,14,e202101788,DOI:10.1002/cctc.202101788
(6) Reactivity of four coordinate iridium complex towards hydrogen: an experimental and computational study
Nisha K. Agrawal; Soumya R. Dash; Kumar Vanka; Munirathinam Nethaji; Balaji R. Jagirdar
JOMC,2022,965–966,122317,DOI:10.1016/j.jorganchem.2022.122317
(5) Substitution at sp3 boron of a six-membered NHC•BH3: convenient access to a dihydroxyborenium cation
Gargi Kundu; V S Ajithkumar; K. Vipin Raj; Kumar Vanka; Srinu Tothadi and Sakya S. Sen
Chem. Commun., 2022,58,3783-3786,DOI:10.1039/D1CC06816D
(4) Polymorphs of Green Fluorescence Protein Chromophore Analogue: Fluorescence Switching with Thermal Stimuli
Bhupendra P. Mali; Soumya Ranjan Dash; Anupam Biswas; Kumar Vanka; Kochunnoonny Manoj and Rajesh G. Gonnade
Cryst. Growth Des. 2022,22,3,1892–1905,DOI:10.1021/acs.cgd.1c01459
(3) Enantioselective Cu(I)-catalyzed borylative cyclization of enone-tethered cyclohexadienones and mechanistic insights
Sandip B. Jadhav; Soumya Ranjan Dash; Sundaram Maurya; Jagadeesh Babu Nanubolu; Kumar Vanka & Rambabu Chegondi
Nature Communications,2022,13, Article number: 854,DOI:10.1038/s41467-022-28288-7
(2) Antimicrobial Two-Dimensional Covalent Organic Nanosheets (2D-CONs) for Fast and Highly Efficient Capture and Recovery of Phosphate Ions from Water
Subhasis Dey; Sribash Das; Anjali Patel; K. Vipin Raj; Kumar Vanka and Debasis Manna
J. Mater. Chem. A, 2022,10, 4585-4593, DOI:10.1039/D1TA10911A
(1) Silver-catalyzed [3+3]-annulation cascade of alkynyl alcohols and α,β-unsaturated ketones for the regioselective assembly of chromanes
Ashwini Kadaji Nakate; Sagar Sudam Thorat; Shailja Jain; Rama Krishna Gamidi; Vanka. K and Ravindar Kontham
2021
(16) Mechanistically Guided One Pot Synthesis of Phosphine-phosphite and Its Implication in Asymmetric Hydrogenation
Sen, A.; Kumar, R.; Pandey, S.; Raj, K. V.; Kumar, P.; Vanka, K.; Chikkali, S. H.
EurJOC, 2021, DOI: https://doi.org/10.1002/ejoc.202101447
(15) Computational Insights into the Role of External and Local Electric Fields in Macrocyclic Chemical and Biological Systems
Mukherjee, A.; Ghule, S.; Vanka, K.
ChemPhysChem, 2021, DOI: 10.1002/cphc.202100581
(14) Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach
Kumar, R.; Bisai, M. K.; Jain, S.; Vanka, K.; Sen, S. S.
Chem. Commun., 2021,57, 10596-10599
(13) Total synthesis of the pseudoindoxyl class of natural products
Dhote, P. S.; Patel, P.; Vanka, K.; Ramana, C. V.
Org. Biomol. Chem., 2021,19, 7970-7994
(12) Phosphite mediated asymmetric N to C migration for the synthesis of chiral heterocycles from primary amines
Rani, S.; Dash, S. R.; Bera, A.; Alam, Md. N.; Vanka, K., Maity, P.
Chem. Sci., 2021,12, 8996-9003
(11) Readily available lithium compounds as catalysts for the hydroboration of carbodiimides and esters
Bisai, M. K.; Gour, K.; Das, T.; Vanka, K.; Sen, S. S.
Journal of Organometallic Chemistry 2021, 949, 121924.
(10) Insights Into Chemical Reactions at the Beginning of the Universe: From HeH+ to H3+
Dash, S. R.; Das, T.; Vanka, K.
Front. Chem., 2021. DOI: 10.3389/fchem.2021.679750
(9) Gold-Catalyzed Complementary Nitroalkyne Internal Redox Process: A DFT Study
Raj, K. V.; Dhote, P. S.; Vanka. K.; Ramana, C. V.
Front. Chem., 2021. DOI: 10.3389/fchem.2021.689780
(8) Synthesis of four diastereomers of notoryne and their 13C NMR chemical shifts analysis
Senapati, S.; Das, S.; Dixit, R.; Vanka, K.; Ramana, C. V.
(7) Unsymmetrical sp2-sp3 Disilenes
Bisai, M. K.; Das, T.; Vanka, K.; Gonnade, R.; Sen, S. S.
Angew. Chem. Int. Ed.. Accepted Author Manuscript. DOI: 10.1002/anie.202107847
(6) An easy and practical approach to access multifunctional cylcopentadiene- and cyclopentene-spirooxindoles via [3 + 2] annulation
Warghude, P. K.; Sabale, A. S.; Dixit, R.; Vanka, K.; Bhat, R. G.
Org. Biomol. Chem., 2021, Advance Article
(5) Substrate, Catalyst, and Solvent: The Triune Nature of Multitasking Reagents in Hydroboration and Cyanosilylation
Dixit, R.; Bisai, M. K.; Yadav, S.; Yadav, V.; Sen, S. S.; Vanka, K.
Organometallics 2021, 40, 8, 1104–1112
(4) Lithium compound catalyzed deoxygenative hydroboration of primary, secondary and tertiary amides
Bisai, M. K.; Gour, K.; Das, T.; Vanka, K.; Sen, S. S.
Dalton Trans., 2021,50, 2354-2358
(3) Diverse Reactivity of Hypersilylsilylene with Boranes and Three-Component Reactions with Aldehyde and HBpin
Bisai, M. K.; Swamy, V. S. V. S. N.; Raj, K. V.; Vanka, K.; Sen, S. S.
Inorg. Chem. 2021, 60, 3, 1654–1663
(2) [1,3]-Claisen Rearrangement via Removable Functional Group Mediated Radical Stabilization
Alam, Md. N.; Dash, S. R.; Mukherjee, A.; Pandole, S.; Marelli, U. K.; Vanka, K.; Maity, P.
Org. Lett. 2021, 23, 3, 890–895
(1) Diverse reactivity of carbenes and silylenes towards fluoropyridines
Kundu, G.; Ajithkumar, V. S.; Bisai, M. K.; Tothadi, S.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2021,57, 4428-4431
2020
(10) Insights into the Nature of Self‐Extinguishing External Donors for Ziegler‐Natta Catalysis: A Combined Experimental and DFT Study
Raj, K. V.; Kumawat, J.; Dhamaniya, S.; Subaramanian, M.; Balaraman, E.; Gupta, V. K.; Vanka, K.; Grubbs, R. H.
ChemCatChem 2020, DOI: 10.1002/cctc.202001493
(9) Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Mali, B. P.; Dash, S. R.; Nikam, S. B.; Puthuvakkal, A.; Vanka, K.; Manoj, K.; Gonnade, R. G.
Acta Crystallographica Section B, 2020, DOI: 10.1107/S2052520620010343
(8) Unraveling the Hidden Role of the Counter Anion in “Cation in a Cage” Systems
Mukherjee, A.; Ghule, S.; Tiwari, M. K.; Vanka, K.
J. Phys. Chem. A ,2020, DOI:10.1021/acs.jpca.0c06995
(7) The Effect of Solvent-Substrate Non-covalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions
Jain, S.; Vanka, K.
J. Phys. Chem. A 2020, 10.1021/acs.jpca.0c05738
(6) Amidinato Germylene‐Zinc Complexes: Synthesis, Bonding, and Reactivity
Yadav, S.; Kumar, R.; Raj, K. V.; Yadav, P.; Vanka, K.; Sen, S. S.
Chem. Asian J.. doi:10.1002/asia.202000807
(5) Highly efficient chemoselective N-tert butoxycarbonylation of aliphatic/aromatic/heterocyclic amines using diphenylglycoluril as organocatalyst
Awasthi, A.; Mukherjee, A.; Singh, M.; Rathee, G.; Vanka, K.; Chandra, R.
Tetrahedron, 2020, 76, 131223.
(4) Access to diverse germylenes and a six-membered dialane with a flexible β-diketiminate
Pahar, S.; Swamy, V. S. V. S. N.; Das, T.; Gonnade, R. G.; Vanka, K.; Sen, S. S.
Chem. Commun., 2020, Advance Article
(3) Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt
Rysak, V.; Dixit, R.; Trivelli, X.; Merle, N.; Agbossou-Niedercorn, F.; Vanka, K.; Michon, C.
Catal. Sci. Technol., 2020,10, 4586-4592
(2) Transmetallation vs adduct: Diverse reactivity of N,O-ketiminato germylene with [Cp*MCl2]2 (M = Rh or Ir; Cp* = η5-C5Me5) and MCl5 (M = Nb and Ta)
Raghavendra, B.; Bakthavachalam, K.; Das, T.; Rosinel, T.; Sen, S. S.; Vanka, K.; Ghosh, S.
Journal of Organometallic Chemistry, 2020, 911, 121142.
(1) A Tale of Biphenyl and Terphenyl Substituents for Structurally Diverse Ketiminato Magnesium, Calcium and Germanium Complexes
Kumar, R.; Yadav, S.; Gour, K.; Sangtani, E.; Dash, S. R.; Raja, A.; Vanka, K.; Gonnade, R. G.; Sen, S. S.
Chemistry – An Asian Journal, 2020, DOI: 10.1002/asia.201901801
2019
(9) Tris-heteroleptic ruthenium(II) polypyridyl complexes: Synthesis, structural characterization, photophysical, electrochemistry and biological properties
Bhat, S. S.; Kumbhar, A. S.; Purandare, N.; Khan, A.; Grampp, G.; Lonnecke, P.; Hawkins, E. H.; Dixit, R.; Vanka, K.
Journal of Inorganic Biochemistry, 2019, DOI: 10.1016/j.jinorgbio.2019.110903
(8) Diastereoselective Multi-Component tandem condensation: Synthesis of 2-amino-4-(2-furanone)-4H-chromene-3-carbonitriles
Gupta, V.; Sahu, D.; Jain, S.; Vanka, K.; Singh, R. P.
Org. Biomol. Chem., 2019, DOI: 10.1039/C9OB01345H
(7) Lithium compounds as single site catalysts for hydroboration of alkenes and alkynes
Bisai, M. K.; Yadav, S.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2019, DOI: 10.1039/C9CC05783H
(6) Insights Into the Origin of Life: Did It Begin from HCN and H2O?
Das, T.; Ghule, S.; Vanka, K.
ACS Cent. Sci., 2019, DOI: 10.1021/acscentsci.9b00520
(5) Can the solvent enhance the rate of chemical reactions through C–H/π interactions? insights from theory
Jain, S.; Vanka, K.
Phys. Chem. Chem. Phys., 2019, DOI: 10.1039/C9CP02646K
(4) Synthesis and Reactivity of a Hypersilylsilylene
Bisai, M. K.; Swamy, V. S. V. S. N.; Das, T.; Vanka, K.; Gonnade, R. G.; Sen, S. S.
Inorg. Chem. 2019, DOI: 10.1021/acs.inorgchem.9b00418
(3) Metal-Free Regioselective Cross Dehydrogenative Coupling of Cyclic Ethers and Aryl Carbonyls
Mane, K. D.; Mukherjee, A.; Vanka, K. Suryavanshi, G.
J. Org. Chem., 2019, 84 (4), pp 2039–2047
(2) Silylene induced cooperative B–H bond activation and unprecedented aldehyde C–H bond splitting with amidinate ring expansion
Swamy, V. S. V. S. N.; Raj, K. V.; Vanka, K.; Sen, S. S.; Roesky, H. W.
Chem. Commun., 2019, doi/10.1039/C9CC00296K
(1) C−F Bond Activation by a Saturated N‐Heterocyclic Carbene: Mesoionic Compound Formation and Adduct Formation with B(C6F5)3
Pait, M.; Kundu, G.; Tothadi, S.; Karak, S.; Jain, S.; Vanka, K.; Sen, S. S.
Angewandte Chemie, International Edition, 2019, doi/10.1002/anie.201814616
2018
(11) Paintable Room Temperature Phosphorescent Liquid Formulations of Alkylated Bromonaphthalimide
Goudappagouda; Manthanath, A.; Wakchaure, V. C.; Ranjeesh, K. C.; Das, T. Vanka, K. Nakanishi, T.; Sukumaran, S. B.
Angewandte Chemie, International Edition, 2018, doi/10.1002/anie.201811834
(10) Alkaline Earth Metal Compounds of Methylpyridinato β-Diketiminate Ligands and Their Catalytic Application in Hydroboration of Aldehydes and Ketones
Yadav, S.; Dixit, R.; Bisai, M. K.; Vanka, K.; Sen, S. S.
Organometallics, DOI: 10.1021/acs.organomet.8b00568
(9) Twelve‐Armed Hexaphenylbenzene‐Based Giant Supramolecular Framework for Entrapping Guest Molecules
Madhu, S.; Gonnade, R. G.; Das, T.; Vanka, K.; Sanjayan, G. J.
ChemPlusChem, 2018, 83, 1032–1037
(8) Mechanism of Nickel(II)-Catalyzed C(2)–H Alkynylation of Indoles with Alkynyl Bromide
Khake, S. M.; Jain, S.; Patel, U. N.; Gonnade, R. G.; Vanka, K.; Punji, B.
Organometallics, 2018, 37 (13), 2037–2045
(7) B(C6F5)3: Catalyst or Initiator? Insights from Computational Studies into Surrogate Silicon Chemistry
ACS Catal., 2018, 8 (7), pp 6163–6176
(6) Mechano-Responsive Room Temperature Luminescence Variations of Boron Conjugated Pyrene in Air
Wakchaure, V. C.; Ranjeesh, K. C.; Goudappagouda, Das, T.; Vanka, K.; Gonnade, R.; Babu, S. S.
Chem. Commun., 2018,54, 6028-6031
(5) Easily accessible lithium compounds catalyzed mild and facile hydroboration and cyanosilylation of aldehydes and ketones
Bisai, M. K.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2018,54, 6843-6846
(4) Iron Catalyzed Hydroformylation of Alkenes under Mild Conditions: Evidence of an Fe(II) Catalyzed Process.
Pandey, S.; Raj, K. V.; Shinde, D. R.; Vanka, K.; Kashyap, V.; Kurungot, S.; Vinod, C. P.; Chikkali, S. H.
J. Am. Chem. Soc., 2018, 140 (12), pp 4430–4439
(3) Access to Silicon(II)– and Germanium(II)–Indium Compounds
Pahar, S.; Karak, S.; Pait, M.; Raj, K. V.; Vanka, K.; Sen, S. S.
Organometallics, 2018, 37 (7), pp 1206–1213
(2) Mechanistic Aspects of Pincer Nickel(II)-Catalyzed C–H Bond Alkylation of Azoles with Alkyl Halides
Patel, U. N.; Jain, S.; Pandey, D. K.; Gonnade, R. G.; Vanka, K.; Punji, B.
Organometallics, 2018, 37 (6), pp 1017–1025
(1) What Drives the H-abstraction Reaction in Bio-mimetic Oxoiron-bTAML Complexes? A Computational Investigation.
Mukherjee, A.; Pattanayak, S.; Gupta, S. S.; Vanka, K.
PCCP (2018), DOI: 10.1039/C8CP01333K
2017
(1) Role of the (104) MgCl2 Lateral Cut in Ziegler–Natta Catalysis: A Computational Investigation.
Kumawat, J.; Gupta, V. K.; Vanka, K.
Journal of Physical Chemistry C (2017), DOI: 10.1021/acs.jpcc.7b07893
Yadav, S.; Dixit, R.; Vanka, K.; Sen, S. S.
Chemistry - A European Journal (2017), DOI: 10.1002/chem.201705795
(3) Understanding Ziegler–Natta catalysis through your laptop.
Raj, K. V.; Vanka, K.
(4) p-Selective (sp2)-C-H Functionalization for Acylation/Alkylation Reaction using Organic Photoredox Catalysis.
Pandey, G.; Tiwari, S. K.; Singh, B.; Vanka, K.; Jain, S.
Chemical Communications (2017), DOI: 10.1039/C7CC07529D
(5) Understanding interactions between lignin and ionic liquids with experimental and theoretical studies during catalytic depolymerisation.
Singh, S. K.; Banerjee, S.; Vanka, K.; Dhepe, P. L.
Catalysis Today (2017), DOI: 10.1016/j.cattod.2017.09.050
(6) The Unusual Role of Aromatic Solvent in Single- Site AluminumI Chemistry: Insights from Theory.
Jain, S.; Vanka, K.
Chemistry - A European Journal (2017), 23, 13957-13963.
(7) C(sp3) - F, C(sp2) - F and C(sp3) - H bond activation at silicon(II) centers.
Swamy, V. S. V. S. N.; Parvin, N.; Raj, K. V.; Vanka, K.; Sen, S.S.
Chemical Communications (2017), 53(71), 9850-9853
(8) Mixed- Stack Charge Transfer Crystals of Pillar[5] quinone and Tetrathiafulvalene Exhibiting Ferroelectric Features.
Shivakumar, K.I.; Swathi, K.; Goudappagouda; Das, C. T.; Kumar, A.; Makde, R. D.; Vanka, K.; Narayan, K. S.; Babu, S. S.; Sanjayan, G. J.
Chemistry - A European Journal (2017), 23(51), 12630-12635
(9) Less Frustration, More Activity- Theoretical Insights into Frustrated Lewis Pairs for Hydrogenation Catalysis.
Mane, V. M.; Vanka, K.
ChemCatChem (2017), 9(15), 3013-3022
(10) Electronic Control on Linear versus Branched Alkylation of 2- /3- Aroylbenzofurans with Acrylates: Combined DFT and Synthetic Studies.
Srinivas, K.; Dangat, Y.; Kommagalla, Y.; Vanka, K.; Ramana, V. C.
Chemistry - A European Journal (2017), 23(31), 7570-7581
(11) Secondary Interactions Arrest the Hemiaminal Intermediate To Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones.
Patel,K.; Deshmukh, S. S.; Bodkhe,D.; Mane, M.; Vanka, K.; Shinde, D.; Pattuparambil R.; Nandi, S.; Vaidhyanathan, R.; Chikkali, S. H.
Journal of Organic Chemistry (2017), 82(8), 4342-4351
(12) DBU- Mediated Diastereoselective Aldol- Type Cyanomethylation of Isatins.
Rao, V. U. B.; Kumar, K.; Das, T.; Vanka, K.; Singh, R. P.
Journal of Organic Chemistry (2017), 82(8), 4489-4496
(13) A porous porphyrin organic polymer (PPOP) for visible light triggered hydrogen production.
Mukherjee, G.; Thote, J.; Aiyappa, H. B.; Kandambeth, S.; Banerjee, S.; Vanka, K.; Banerjee, R.
Chemical Communications (Cambridge, United Kingdom) (2017), 53(32), 4461-4464
(14) Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
Karak, S.; Kumar, S.; Bera, S.; Diaz, D. D.; Banerjee, S.; Vanka, K.; Banerjee, R.
Chemical Communications (Cambridge, United Kingdom) (2017), 53(26), 3705-3708
(15) Transition metal free catalytic hydroboration of aldehydes and aldimines by amidinato silane.
Bisai, K. M.; Pahar, S.; Das, T.; Vanka, K.; Sen, S. S.
Dalton Transactions (2017), 46(8), 2420-2424
(16) Odd- Even Alternation in Tautomeric Porous Organic Cages with Exceptional Chemical Stability.
Bera, S.; Basu, A.; Tothadi, S.; Garai, B.; Banerjee, S.; Vanka, K.; Banerjee, R.
Angewandte Chemie, International Edition, 2017, 56(8), 2123-2126
(17) Exploiting directional long-range secondary forces for regulating electrostatic-dominated noncovalent interactions.
Tiwari, K.M. and Kumar, V.
Chemical science, 2017, advanced article, DOI 10.1039/C6SC03642B
(18) Molecular motifs for additives that retard PEO crystallization.
Shrivastava, S. D.; Kavalakal M. E.; Rajamohanan,P. R.; Ajithkumar, T. G.; Kumar, V.; Kumaraswamy, G.
Polymer Engineering and Science DOI: 10.1002/pen.24462
2016
(1)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.
Bagle, N.P.; Mane, V.M.; Vanka, K.; Shinde, R.D.; Shaikh, R.S.; Gonnade, R.G. and Patil, T.N.
Chem. Commun., 2016,52, 14462-14465 DOI: 10.1039/C6CC08385D
(4)Intramolecular Dehydrogenative Coupling of 2,3-Diaryl Acrylic Compounds: Access to Substituted Phenanthrenes.
Gupta, V.; Bhaskara Rao, U.V.; Das, T.; Vanka, K. and Singh, P.R.
J. Org. Chem., 2016, 81 (13), pp 5663–5669, DOI: 10.1021/acs.joc.6b00507
(5)Reductive nitrosylation of nickel(II) complex by nitric oxide followed by nitrous oxide release.
Ghosh, S.; Deka, H.; Dangat, B.Y.; Saha, S.; Gogoi, K.; Vanka, K.; and Mondal, B.
Dalton Trans., 2016,45, 10200-10208, DOI: 10.1039/C6DT00826G
(6)Facile access to a Ge(II) dication stabilized by isocyanides.
Swamy, N.S.V.S.V.; Yadav, S.; Pal, S.; Das, T.; Vanka, K.; and Sakya, S. S.
Chem. Commun., 2016,52, 7890-7892, DOI: 10.1039/C6CC03789E
(7)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.
Chavan, P.S.; Khatod, S.H.; Das, T.; and Vanka, K.
RSC Adv., 2016,6, 50721-50725, DOI: 10.1039/C6RA03192G
(8)Effect of Donors on the Activation Mechanism in Ziegler–Natta Catalysis: A Computational Study.
Kumawat, J.; Gupta, K.V.; Vanka, k.
ChemCatChem (2016), DOI: 10.1002/cctc.201600281
(9) Additive Mediated Syn- Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended π- Stacking Interactions in Driving the Self- Assembly
Gawade, R.L.; Chakravarty, D.K.; Kotmale, A.; Sangtani, E.; Joshi, P.V.; Ahmed, A.; Mane, V.M.; Das, S.; Vanka, K.; Rajamohanan, P.R.; Vedavati G. P., and Gonnade, G.R.
Crystal Growth & Design (2016), 16(4), 2416-2428
(10)Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation
Halder, A.; Kandambeth, S.; Biswal, B. P.; Kaur, G.; Roy, N. C.; Addicoat, M.; Salunke, J. K.; Banerjee, S.; Vanka, K.; Heine, T.
Angewandte Chemie, International Edition (2016),
(11) Mechanistic Insights into Pincer- Ligated Palladium- Catalyzed Arylation of Azoles with Aryl Iodides: Evidence of a Pd(II) - Pd(IV) - Pd(II) Pathway
Khake, S.M.; Jagtap, R.A.; Dangat, B.Y.; Gonnade, R.G.; Vanka, K.; Punji, B.
Organometallics (2016), 35(6), 875-886
(12)Small Molecule Activation by Constrained Phosphorus Compounds: Insights from Theory
Pal, A.; Vanka, K.
Inorganic Chemistry (2016), 55(2), 558-565
(13)Exploring the reducing role of boron: added insights from theory
Dangat, Y.; Vanka, K.
Dalton Transactions (2016), 45(14), 5978-5988
(14)Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures
Jana, A.K.; Tiwari, K.M.; Vanka, K.; Sengupta, N.
Physical Chemistry Chemical Physics (2016), 18(8), 5910-5924
(15)Exploring activity differences between the hydroformylation catalysts: Insights from theory.
Dangat, Y.; Rizvi, M. A.; Pandey, P.; Vanka, K.
Journal of Organometallic Chemistry (2016), 801, 30-41
2015
(1)Mechanism of Oxygen Atom Transfer from FeV(O) to Olefins at Room Temperature.
Singh, K.K.; Tiwari, K.M.; Dhar, B.B.; Vanka, K. and Sen Gupta, S.
Inorg. Chem., 2015, 54 (13), pp 6112–6121 DOI: 10.1021/ic503053q
(2)Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation.
Kuriakose, N. and Vanka, K.
Dalton Trans., 2016, Advance Article DOI:10.1039/C5DT01058F
(3)Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation
Kuriakose, N. And Vanka, K.
Journal of Computational Chemistry., 36(11), 795 - 804 (2015), DOI:10.1002/jcc.23855.
(4)Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts
Chandra, P.; Doke, S.D.; Umbarkar, B. S.; Vanka, K. And Biradar, V.A.
RSC Advances., 5(27), 21125 - 21131 (2015), DOI:10.1039/C5RA00374A.
(5)Computational Study of Metal Free Alcohol Dehydrogenation Employing Frustrated Lewis Pairs
Mane, V.M.; Rizvi, A.M.; And Vanka, K.
Journal of Organic Chemistry., 80(4), 2081 - 2091 (2015), DOI:10.1021/jo5023052.
(6)Tuning the Reactivity of FeV(O) toward C-H Bonds at Room Temperature: Effect of Water
Singh, K.K.; Tiwari, K.M.; Ghosh, M.; Panda, C.; Weitz, A.; Hendrich, P.M.; Dhar, B.B.; Vanka, K.; And Sen Gupta, S.
Inorganic Chemistry., 54(4), 1535 - 1542 (2015), DOI:10.1021/ic502535f.
(7)Gold(I)/Chiral Bronsted Acid Catalyzed Enantioselective Hydroamination-Hydroarylation of Alkynes: The Effect of a Remote Hydroxyl Group on the Reactivity and Enantioselectivity
Shinde, S.V.; Mane, V.M.; Vanka, K.; Mallick, A.; And Patil, T.N.
Chemistry - A European Journal., 21(3), 975 - 979 (2015), DOI:10.1002/chem.201405061.
2014
(1)The accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations.
Kadam, S. And Vanka, K.
RSC Advances 4(102), 58127 - 58136 (2014), DOI:10.1039/C4RA05865H.
(2)Asymmetric transfer hydrogenation of imines in water?/methanol co-?solvent system and mechanistic investigation by DFT study
Shende, S.V.; Shingote, K.S.; Deshpande, H.S.; Kuriakose, N.; Vanka, K. And Kelkar, A.A.
RSC Advances., 4(86), 46351 - 46356 (2014), DOI:10.1039/C4RA07964G.
(3) Donor decomposition by Lewis acids in Ziegler-Natta catalyst systems: a computational investigation
Kumawat, J.; Gupta, K.V. And Vanka, K.
Organometallics., 33(17), 4357 - 4367 (2014), DOI:10.1021/om5001259.
(4)The Nature of the Active Site in Ziegler-Natta Olefin Polymerization Catalysis Systems - A Computational Investigation.
Kumawat, J.; Gupta, K.V. And Vanka, K.
European Journal of Inorganic Chemistry., 2014(29), 5063 - 5076 (2014), DOI:DOI:10.1002/ejic.201402180.
(5)Synthesis of α,β-Unsaturated δ-Lactones by Vinyl Acetate Mediated Asymmetric Cross-Aldol Reaction of Acetaldehyde: Mechanistic Insights
Kumar, M.; Kumar, A.; Rizvi, M.; Mane, V.M.; Vanka, K.; Taneja, C.S.; Shah, A.B.
European Journal of Organic Chemistry., 2014(24), 5247 - 5255 (2014), DOI:10.1002/ejoc.201402551.
(6)Can silylenes rival transition metal systems in bond-strengthening π-back donation A computational investigation.
Pal, A. And Vanka, K.
Chemical Communications., 50(62), 8522 - 8525 (2014), DOI:10.1039/C4CC02470B.
(7)Iodine-?catalyzed aromatization of tetrahydrocarbazoles and its utility in the synthesis of glycozoline and murrayafoline A: a combined experimental and computational investigation,
Humne, V.; Dangat, Y.; Vanka, K. And Lokhande, P.
Organic & Biomolecular Chemistry., 12(27), 4832 - 4836 (2014), DOI:10.1039/c4ob00635f.
(8)1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): A highly efficient catalyst in glycerol carbonate synthesis
Munshi,K.M.; Gade, M.S.; Mane, V.M.; Mishra, D.; Pal, S.; Vanka, K.; Rane, H.V. And Kelkar, A.
(9)New insights into small molecule activation by acyclic silylenes: a computational investigation
Kuriakose, N. and Vanka, K.
Dalton Transactions., 43, 2194 - 2201 (2014), DOI:10.1039/C3DT52817K.
(10)Proposing Efficient New Pendant Group Polymer Electrolyte Membranes for Fuel Cells: A Computational Study
Mane, V.M. And Vanka, K.
Journal of Physical Chemistry C., 118(2), 784 - 795 (2014), DOI:10.1021/jp4081349.
2013
(1)Metal or Non-metal Cooperation with a Phenyl Group - Route to Catalysis? A Computational Investigation.
Ghatak, K.; Mane, M.; Vanka, K.
ACS Catalysis 2013, 3, (5), 920-927. DOI: 10.1021/cs400174u
(2)Enantioselective N-Heterocyclic Carbene-Catalyzed Annulations of 2-Bromoenals with 1,3-Dicarbonyl Compounds and Enamines via Chiral α,β-Unsaturated Acyl Azoliums.
Yetra, S. R.; Bhunia, A.; Patra, A.; Mane, M. V.; Vanka, K.;Biju, A. T.
Advanced Synthesis & Catalysis 2013, 355, (6), 1089–1097.
(3)Can Molecular Cages be Effective at Small Molecule Activation? A Computational Investigation.
Kuriakose, N.;Vanka, K.
Inorganic Chemistry 2013, 52, (8), 4238–4243. DOI: 10.1021/ic3019887
(4)Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle.
Philkhana, S. C.; Seetharamsingh, B.; Dangat, Y. B.; Vanka, K.; Reddy, D. S.
Chemical Communications 2013, 49, 3342-3344. DOI: 10.1039/C3CC40541A
(5)Mechanistic Studies on the Roles of the Oxidant and Hydrogen Bonding in Determining the Selectivity in Alkene Oxidation in the Presence of Molybdenum Catalysts.
Chandra, P.; Pandhare, S. L.; Umbarkar, S. B.; Dongare, M. K; Vanka, K.
Chemistry – A European Journal 2013, 19, (6), 2030-2040. DOI: 10.1002/chem.201202597
(6)Solving the Problem of Negative Populations in Approximate Accelerated Stochastic Simulations Using the Representative Reaction Approach.
Kadam, S.; Vanka, K.
Journal of Computational Chemistry 2013, 34, 394–404. DOI: 10.1002/jcc.23158
2012
(1)A new approximate method for the stochastic simulation of chemical systems: The representative reaction approach.
Kadam, S.; Vanka, K.
Journal of Computational Chemistry 2012, 33, (3), 276-285. doi: 10.1002/jcc.21971
(2)Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism.
Gurale, B. P.; Vanka, K.; Shashidhar, M. S.
Carbohydrate Research 2012, 351, (0), 26-34. doi:10.1016/j.carres.2012.01.001
(3)A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)5.
Ghatak, K.; Vanka, K.,
Computational and Theoretical Chemistry 2012, 992, (0), 18-29.
(4)A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction.
Kuriakose, N.; Kadam, S.; Vanka, K.,
Inorganic Chemistry 2012, 51, (1), 377-385. DOI: 10.1021/ic201788t
(5)Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study.
Mane, M. V.; Venkatnathan, A.; Ghatak, K.; Vanka, K.,
The Journal of Physical Chemistry B 2012, 116, (32), 9803-9811. DOI: 10.1021/jp303884p
2011
(1) Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state.
Gurale, B. P.; Krishnaswamy, S.; Vanka, K.; Shashidhar, M. S.,
Tetrahedron 2011, 67, (38), 7280-7288.
(2) A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation.
Pal, A.; Vanka, K.,
Chemical Communications 2011, 47, (41), 11417-11419.
2010
(1)DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler-Natta Catalytic System: Expanding the Role of the Donors.
Vanka, K.; Singh, G.; Iyer, D.; Gupta, V. K.
The Journal of Physical Chemistry C 2010, 114, (37), 15771-15781
(2)Structural Diversity in Partially Fluorinated Metal Organic Frameworks (F-MOFs) Composed of Divalent Transition Metals, 1,10-Phenanthroline, and Fluorinated Carboxylic Acid.
Pachfule, P.; Dey, C.; Panda, T.; Vanka, K.; Banerjee, R.,
Crystal Growth & Design 2010, 10, (3), 1351-1363.
(3)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.
Ramana, C. V.; Patel, P.; Vanka, K.; Miao, B.; Degterev, A.
European Journal of Organic Chemistry 2010, 2010, (31), 5955-5966.
2008
(1)Multipoint Anchoring of the [2.2.2.2] Metacyclophane Motif to a Gold Surface via Self-Assembly: Coordination Chemistry of a Cyclic Tetraisocyanide Revisited.
Toriyama, M.; Maher, T. R.; Holovics, T. C.; Vanka, K.; Day, V. W.; Berrie, C. L.; Thompson, W. H.; Barybin, M. V.,
Inorganic Chemistry 2008, 47, (8), 3284-3291.
(2)Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly.
Pitt, M. A.; Zakharov, L. N.; Vanka, K.; Thompson, W. H.; Laird, B. B.; Johnson, D. W.
Chemical Communications 2008, (33), 3936-3938.
2006
(1)Stereochemical Control in the Reduction of 2-Chromanols.
Li, K.; Vanka, K.; Thompson, W. H.; Tunge, J. A.
Organic Letters 2006, 8, (21), 4711-4714.
2005
(1)Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5NCH)C4H3N]2PrTi+ (R=F,H) and [bis(η5-1-indenyl)dimethylsilane]PrZr+ in the Presence of the Counterion CH3B(C6F5)3.
Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2005, 24, (3), 419-430.
(2)Possible Thermal Decomposition Routes in [MeB(C6F5)3]-[L2TiMe+] as Deactivation Pathways in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation.
Wondimagegn, T.; Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2005, 24, (9), 2076-2085.
(3)The influence of the counterion B(C6F5)3CH3- and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R=Me,Pr). A density functional study.
Ziegler, T.; Vanka, K.; Xu, Z.,
Comptes Rendus Chimie 2005, 8, (9-10), 1552-1565.
(4)A theoretical study of ethylene polymerization catalysis incorporating counterion effects.
Vanka, K.; Ziegler, T.
Diss. Abstr. Int., B 2005, 65(12), 6422.
2004
(1)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.
Xu, Z.; Vanka, K.; Ziegler, T.
Macromolecular Symposia 2004, 206, (1), 457-470.
(2)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.
Wondimagegn, T.; Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (11), 2651-2657.
(3)A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C6H5NCH)C4H3N]2-RM+ {M = Ti, Zr} in the Presence of the Counterion CH3B(C6F5)3.
Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (12), 2900-2910.
(4)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, CH3B(C6F5)3−.
Vanka, K.; Xu, Z.; Ziegler, T.
Macromolecular Symposia 2004, 213, (1), 275-286.
(5)First-Principles Quantum Chemical Study of Thermal Decomposition Routes for the Cationic Catalyst L2TiMe+.
Wondimagegn, T.; Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (24), 5737-5743.
(6)C6F5-Group Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation.
Wondimagegn, T.; Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2004, 23, (16), 3847-3852.
(7)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.
Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2004, 23, (1), 104-116.
2003
(1)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.
Vanka, K.; Xu, Z.; Ziegler, T.
Canadian Journal of Chemistry 2003, 81, (11), 1413-1429.
(2)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-.
Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2003, 23, (1), 104-116
(3)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-.
Vanka, K.; Xu, Z.; Ziegler, T.,
Israel Journal of Chemistry 2003, 42, (4), 403-415
2002
(1)Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization.
Xu, Z.; Vanka, K.; Firman, T.; Michalak, A.; Zurek, E.; Zhu, C.; Ziegler, T.
Organometallics 2002, 21, (12), 2444-2453.
2001
(1)Exploring the activation of olefin polymerisation catalysts with density functional theory.
Vanka, K.; Chan, M. S. W.; Pye, C. C.; Ziegler, T.
Macromolecular Symposia 2001, 173, (1), 163-178.
(2)A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+.
Vanka, K.; Ziegler, T.
Organometallics 2001, 20, (5), 905-913.
2000
(1)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.
Vanka, K.; Chan, M. S. W.; Pye, C. C.; Ziegler, T.
Organometallics 2000, 19, (10), 1841-1849.
1999
(1)Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts.
Chan, M. S. W.; Vanka, K.; Pye, C. C.; Ziegler, T.