Research Group Publications
 
  • Tamal Das, Siddharth Ghule And Kumar Vanka, Insights Into the Origin of Life: Did It Begin from HCN and H2O?, ACS Central Science., 5, 1532 - 1540 (2019), DOI:https://pubs.acs.org/doi/10.1021/acscentsci.9b00520.
  • Vivek C. Wakchaure; Kayaramkodath C. Ranjeesh; Goudappagouda And Tamal Das; Kumar Vanka; Rajesh Gonnade And Sukumaran S. Babu, Mechano-Responsive Room Temperature Luminescence Variations of Boron Conjugated Pyrene in Air, ChemComm., , (2018).
  • Subhrashis Banerjee and Kumar Vanka, B(C6F5)3: Catalyst or Initiator? Insights from Computational Studies into Surrogate Silicon Chemistry, ACS Catal., , (2018).
  • Sanjukta Pahar; Suvendu Karak; Moumita Pait; K. Vipin Raj; Kumar Vanka and Sakya S. Sen, Access to Silicon(II)? and Germanium(II)?Indium Compounds, Organometallics., 37, 1206 - 1213 (2018).
  • Swechchha Pandey; K. Vipin Raj; Dinesh R. Shinde; Kumar Vanka; Varchaswal Kashyap;Sreekumar Kurungot; C. P. Vinod And Samir H. Chikkali, Iron Catalyzed Hydroformylation of Alkenes under Mild Conditions: Evidence of an Fe(II) Catalyzed Process, JACS., 140, 4430 - 4439 (2018).
  • Milan Kumar Bisai; Tamal Das; Kumar Vanka and Sakya S. Sen, Easily accessible lithium compound catalyzed mild and facile hydroboration and cyanosilylation of aldehydes and ketones, ChemComm., , (2018).
  • Anagh Mukherjee; Santanu Pattanayak; Sayam Sen Gupta And Kumar Vanka, What drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation, Phys. Chem. Chem. Phys., 20, 13845 - 13850 (2018).
  • Ulhas N. Patel; Shailja Jain; Dilip K. Pandey; Rajesh G. Gonnade; Kumar Vanka And Benudhar Punji, Mechanistic Aspects of Pincer Nickel(II)-Catalyzed C?H Bond Alkylation of Azoles with Alkyl Halides, Organometallics., 37, 1017 - 1025 (2018).
  • Sandeep Yadav ; Ruchi Dixit ; Kumar Vanka And Sakya S. Sen, Beyond Hydrofunctionalisation: A Well?Defined Calcium Compound Catalysed Mild and Efficient Carbonyl Cyanosilylation, Chemistry – A European Journal., 24, 1269 - 1273 (2018).
  • Ganesh Pandey, Sandip Kumar Tiwari, Bhawana Singh And Kumar Vanka And Shailja Jain, p-Selective (sp2 )-C–H functionalization for an acylation/alkylation reaction using organic photoredox catalysis, ChemComm., 53, 12337 - 12340 (2017).
  • Jain Shailja; And Vanka Kumar, The Unusual Role of Aromatic Solvent in Single- Site Aluminum(I) Chemistry: Insights from Theory, Chemistry - A European Journal., , (2017), DOI:10.1002/chem.201701642.
  • Swamy V. S. V. S. N.; Parvin Nasrina; Vipin Raj K.; Vanka Kumar; And Sen Sakya S, C(sp3) - F, C(sp2) - F and C(sp3) - H bond activation at silicon(II) centers, Chemical Communications (Cambridge, United Kingdom)., 53(71), 9850 - 9853 (2017).
  • Shivakumar Kilingaru I.; Swathi Kadaba; Goudappagouda; Das Tamal C.; Kumar Ashwani; Makde Ravindra D.; Vanka Kumar; Narayan Kavassery S.; Babu Sukumaran Santhosh; And Sanjayan Gangadhar J, Mixed- Stack Charge Transfer Crystals of Pillar[5] quinone and Tetrathiafulvalene Exhibiting Ferroelectric Features, Chemistry - A European Journal., 23(51), 12630 - 12635 (2017).
  • Mane Manoj V.; And Vanka Kumar , Less Frustration, More Activity- Theoretical Insights into Frustrated Lewis Pairs for Hydrogenation Catalysis, ChemCatChem., 9(15), 3013 - 3022 (2017).
  • Srinivas Kolluru; Dangat Yuvraj; Kommagalla Yadagiri; Vanka Kumar; And Ramana Chepuri V, Electronic Control on Linear versus Branched Alkylation of 2- /3- Aroylbenzofurans with Acrylates: Combined DFT and Synthetic Studies, Chemistry - A European Journal., 23(31), 7570 - 7581 (2017).
  • Patel Ketan; Deshmukh Satej S.; Bodkhe Dnyaneshwar; Mane Manoj; Vanka Kumar; Shinde Dinesh; Rajamohanan Pattuparambil R.; Nandi Shyamapada; Vaidhyanathan Ramanathan; And Chikkali Samir H., Secondary Interactions Arrest the Hemiaminal Intermediate To Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones, Journal of Organic Chemistry., 82(8), 4342 - 4351 (2017).
  • Rao V. U. Bhaskara; Kumar Krishna; Das Tamal; Vanka Kumar; And Singh Ravi P, DBU- Mediated Diastereoselective Aldol- Type Cyanomethylation of Isatins, Journal of Organic Chemistry., 82(8), 4489 - 4496 (2017).
  • Mukherjee Gargi; Thote Jayshri; Aiyappa Harshitha Barike; Kandambeth Sharath; Banerjee Subhrashis; Vanka Kumar; And Banerjee Rahul, A porous porphyrin organic polymer (PPOP) for visible light triggered hydrogen production, Chemical Communications (Cambridge, United Kingdom)., 53(32), 4461 - 4464 (2017).
  • Karak Suvendu; Kumar Sushil; Bera Saibal; Diaz David Diaz; Banerjee Subhrashis; Vanka Kumar; And Banerjee Rahul, Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks, Chemical Communications., 53(26), 3705 - 3708 (2017).
  • Bisai Milan Kumar; Pahar Sanjukta; Das Tamal; Vanka Kumar; And Sen Sakya S, Transition metal free catalytic hydroboration of aldehydes and aldimines by amidinato silane, Dalton Transactions., 46(8), 2420 - 2424 (2017).
  • Bera Saibal; Basu Arghya; Tothadi Srinu; Garai Bikash; Banerjee Subhrashis; Vanka Kumar; And Banerjee Rahul, Odd- Even Alternation in Tautomeric Porous Organic Cages with Exceptional Chemical Stability, Angewandte Chemie, International Edition., 56(8), 2123 - 2126 (2017).
  • Sudhakar Dinesh Shrivastava, Kavalakal Mathai Eldho, P. R. Rajamohanan, T. G. Ajithkumar, Kumar Vanka And Guruswamy Kumaraswamy, Molecular motifs for additives that retard PEO crystallization, Polymer Engineering and Science., 57, 857 - 864 (2016), DOI:DOI: 10.1002/pen.24462.
  • Mrityunjay K. Tiwari And Kumar Vanka, Exploiting directional long range secondary forces for regulating electrostatic-dominated noncovalent interactions:, Chemical science,advanced article., , (2016), DOI:10.1039/C6SC03642B.
  • Somnath Ghosh, Hemanta Deka, Yuvraj B. Dangat, Soumen Saha, Kuldeep Gogoi, Kumar Vanka And Biplab Mondal, Reductive nitrosylation of nickel(II) complex by nitric oxide followed by nitrous oxide release, Dalton trans., 45, 10200 - 10208 (2016), DOI:10.1039/C6DT00826G.
  • Vijay Gupta, V. U. Bhaskara Rao, Tamal Das, Kumar Vanka And Ravi Prakash Singh, Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: Access to substituted phenanthrenes, J. Org. Chem., Just Accepted Manuscript, (2016), DOI:10.1021/acs.joc.6b00507.
  • V. S. V. S. N. Swamy, Sandeep Yadav, Shiv Pal, Tamal Das And Kumar Vanka* And Sakya S. Sen*, Facile access to a Ge(II) dication stabilized by isocyanides, Chemical Communications., Advance Article, (2016), DOI:10.1039/C6CC03789E.
  • Subhash P. Chavan, * Harshali S. Khatod And Tamal Das And Kumar Vanka, 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 Adv., 6, 50721 - 50725 (2016), DOI:10.1039/C6RA03192G.
  • Dangat Yuvraj, Rizvi Masood Ahmad, Pandey Pippalad And Vanka Kumar, Exploring activity differences between the hydroformylation catalysts: Insights from theory, Journal of Organometallic Chemistry., 801, 30 - 41 (2016), DOI:10.1016/j.jorganchem.2015.10.015.
  • Jana Asis K , Tiwari Mrityunjay K , Vanka Kumar And Sengupta Neelanjana, Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures, Physical Chemistry Chemical Physics., 18, 5910 - 5924 (2016), DOI:10.1039/C5CP04675K.
  • Dangat Yuvraj And Vanka Kumar, Exploring the reducing role of boron: added insights from theory, Dalton Transaction., 45, 5978 - 5988 (2016), DOI:10.1039/C5DT03799A.
  • Amrita Pal And Kumar Vanka, Small Molecule Activation by Constrained Phosphorus Compounds: Insights from Theory, Inorganic Chemistry., 55(2), 558 - 565 (2016), DOI:10.1021/acs.inorgchem.5b01074.
  • Khake, Shrikant M.; Jagtap, Rahul A.; Dangat, Yuvraj B.; Gonnade, Rajesh G.; Vanka, Kumar; Punji And Benudhar, Mechanistic Insights into Pincer- Ligated Palladium- Catalyzed Arylation of Azoles with Aryl Iodides: Evidence of a Pd(II) - Pd(IV) - Pd(II) Pathway, Organometallics., 35(6), 875 - 886 (2016), DOI:10.1021/acs.organomet.6b00003.
  • Halder Arjun , Kandambeth Sharath Biswal, Bishnu P , Kaur Gagandeep , Roy Neha Chaki , Addicoat Matthew , Salunke Jagadish K , Banerjee Subhrashis , Vanka Kumar , Heine Thomas And et al, Decoding the Morphological Diversity in Two-Dimensional Crystalline Porous Polymers by Core Planarity Modulation, Angewandte Chemie., , (2016), DOI:10.1002/anie.201600087.
  • Gawade Rupesh L, Chakravarty Debamitra K , Kotmale Amol, Sangtani Ekta , Joshi Pranaya V, Ahmed Awais , Mane Manoj V , Das Susanta , Vanka Kumar , Rajamohanan Pattuparambil R , Vedavati G. Puranik And Rajesh G. Gonnade, Additive Mediated Syn- Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended ?- Stacking Interactions in Driving the Self- Assembly, Crystal Growth & Design., 16(4), 2416 - 2428 (2016), DOI:10.1021/acs.cgd.6b00204.
  • Jugal Kumawat, Dr. Virendra Kumar Gupta And Dr. Kumar Vanka, Effect of Donors on the Activation Mechanism in Ziegler–Natta Catalysis: A Computational Study, ChemCatChem., 8, 1809 - 1818 (2016), DOI:10.1002/cctc.201600281.
  • Kundan K. Singh, Mrityunjay k. Tiwari, Basab B. Dhar, Kumar Vanka And Sayam Sen Gupta, Mechanism of Oxygen Atom Transfer from FeV(O) to Olefins at Room Temperature, Inorganic Chemistry., 54(13), 6112 - 6121 (2015), DOI:10.1021/ic503053q.
  • Nishamol Kuriakose And Kumar Vanka, Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation, Dalton Transaction., 45, 5968 - 5977 (2015), DOI:10.1039/C5DT01058F.
  • Nishamol Kuriakose And Kumar Vanka, Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation, Journal of Computational Chemistry., 36(11), 795 - 804 (2015), DOI:10.1002/jcc.23855.
  • Prakash Chandra, Dhananjay S. Doke, Shubhangi B. Umbarkar, Kumar Vanka And Ankush V. Biradar , Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts, RSC Advances., 5(27), 21125 - 21131 (2015), DOI:10.1039/C5RA00374A.
  • Manoj V. Mane, Masood A. Rizvi And Kumar Vanka, Computational Study of Metal Free Alcohol Dehydrogenation Employing Frustrated Lewis Pairs, Journal of Organic Chemistry., 80(4), 2081 - 2091 (2015), DOI:10.1021/jo5023052.
  • Kundan K. Singh, Mrityunjay K. Tiwari, Munmun Ghosh, Chakadola Panda, Andrew Weitz, Michael P. Hendrich, Basab B. Dhar, Kumar Vanka And Sayam Sen Gupta, Tuning the Reactivity of FeV(O) toward C-?H Bonds at Room Temperature: Effect of Water, Inorganic Chemistry., 54(4), 1535 - 1542 (2015), DOI:10.1021/ic502535f.
  • Valmik S. Shinde, Manoj V. Mane, Kumar Vanka, Arijit Mallick And Nitin T. Patil , Gold(I)?/Chiral Bronsted Acid Catalyzed Enantioselective Hydroamination-?Hydroarylation of Alkynes: The Effect of a Remote Hydroxyl Group on the Reactivity and Enantioselectivity, Chemistry - A European Journal., 21(3), 975 - 979 (2015), DOI:10.1002/chem.201405061.
  • Shantanu Kadam And Kumar Vanka, The accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations, 10.1039/C4RA05865H., 4(102), 58127 - 58136 (2014), DOI:RSC Advances.
  • Vaishali S. Shende, Savita K. Shingote, Sudhindra H. Deshpande, Nishamol Kuriakose, Kumar Vanka, Kumar And Ashutosh A. Kelkar, Asymmetric transfer hydrogenation of imines in water?/methanol co-?solvent system and mechanistic investigation by DFT study, RSC Advances., 4(86), 46351 - 46356 (2014), DOI:10.1039/C4RA07964G.
  • Jugal Kumawat, Virendra Kumar Gupta And Kumar Vanka, Donor decomposition by Lewis acids in Ziegler-?Natta catalyst systems: a computational investigation, Organometallics., 33(17), 4357 - 4367 (2014), DOI:10.1021/om5001259.
  • Jugal Kumawat, Virendra Kumar Gupta And Kumar Vanka, The Nature of the Active Site in Ziegler-?Natta Olefin Polymerization Catalysis Systems - A Computational Investigation, European Journal of Inorganic Chemistry., 2014(29), 5063 - 5076 (2014), DOI:DOI:10.1002/ejic.201402180.
  • Manjeet Kumar, Arvind Kumar, Masood Rizvi, Manoj V. Mane, Kumar Vanka, Subhash C. Taneja, Shah And Bhahwal Ali Shah, Synthesis of ?,??-?Unsaturated ?-?Lactones by Vinyl Acetate Mediated Asymmetric Cross-?Aldol Reaction of Acetaldehyde: Mechanistic Insights, European Journal of Organic Chemistry., 2014(24), 5247 - 5255 (2014), DOI:10.1002/ejoc.201402551.
  • Amrita Pal And Kumar Vanka, Can silylenes rival transition metal systems in bond-?strengthening ?-?back donation? A computational investigation, Chemical Communications., 50(62), 8522 - 8525 (2014), DOI:10.1039/C4CC02470B.
  • Vivek Humne, Yuvraj Dangat, Kumar Vanka And Pradeep Lokhande, 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(27), 4832 - 4836 (2014), DOI:10.1039/c4ob00635f.
  • Mudassir K. Munshi, Swapna M. Gade, Manoj V. Mane, Deepti Mishra, Sourav Pal, Kumar Vanka, Kumar, Vilas H. Rane And Ashutosh Kelkar, 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 (2014), DOI:10.1016/j.molcata.2014.04.016.
  • N. Kuriakose and K.Vanka, New insights into small molecule activation by acyclic silylenes: a computational investigation, Dalton Transactions., 43, 2194 - 2201 (2014), DOI:10.1039/C3DT52817K.
  • Manoj V. Mane And Kumar Vanka, Proposing Efficient New Pendant Group Polymer Electrolyte Membranes for Fuel Cells: A Computational Study, Journal of Physical Chemistry C., 118(2), 784 - 795 (2014), DOI:10.1021/jp4081349.
  • Usha D. Phalgune, Kumar Vanka And P. R. Rajamohanan, GIAO?/DFT studies on 1,?2,?4-?triazole-?5-?thiones and their propargyl derivatives, Magnetic Resonance in Chemistry., 51(12), 767 - 774 (2013), DOI:10.1002/mrc.4012.
  • Amrita Pal And Kumar Vanka, Proposing late transition metal complexes as frustrated Lewis pairs - a computational investigation, Dalton Transactions., 42(38), 13866 - 13873 (2013), DOI:10.1039/c3dt51677f.
  • A. Pal and K. Vanka, 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., 15, 20857 - 20867 (2013).
  • N. Kuriakose And K. Vanka, Can Molecular Cages be Effective at Small Molecule Activation? A Computational Investigation, Inorganic Chemistry., 52(8), 4238 - 4243 (2013).
  • Pal, Amrita; Vanka And Kumar, Proposing late transition metal complexes as frustrated Lewis pairs – a computational investigation, Dalton Transactions., 42, 13866 - 13873 (2013), DOI:10.1039/c3dt51677f.
  • P. Chandra, S. L. Pandhare, S. B. Umbarkar, M. K. Dongare And K. Vanka, 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 – A European Journal., 19 (6), 2030 - 2040 (2013).
  • S.C. Philkhana, B. Seetharamsingh, Y. B. Dangat, K. Vanka And D. S. Reddy, Synthesis of palmyrolideA and its cis-isomer and mechanistic insight into trans-cisisomerisation of the enamidemacrocycle, Chemical Communications., 49, 3342 - 3344 (2013).
  • S. R. Yetra, A. Bhunia, A. Patra, M. V. Mane, K. Vanka And A. T. Biju, Enantioselective N-Heterocyclic Carbene-Catalyzed Annulations of 2-Bromoenals with 1,3-Dicarbonyl Compounds and Enamines via Chiral ?,?-Unsaturated Acyl Azoliums, Advanced Synthesis & Catalysis., 355(6), 1089 - 1097 (2013).
  • Kamalika Ghatak, Manoj Mane And Kumar Vanka, Metal or Nonmetal Cooperation with a Phenyl Group: Route to Catalysis? A Computational Investigation, ACS Catalysis., 3, 920 - 927 (2013).
  • B. P. Gurale, K. Vanka And M. S. Shashidhar, Radical mediated deoxygenation of inositol benzylideneacetals: conformational analysis, DFT calculations, and mechanism, Carbohydrate Research., 351 (0), 26 - 34 (2012).
  • K. Ghatak And K. Vanka, A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)5, Computational and Theoretical Chemistry., 992 (0), 18 - 29 (2012).
  • S. Kadam And K. Vanka, A new approximate method for the stochastic simulation of chemical systems: The representative reaction approach, Journal of Computational Chemistry., 33 (3), 276 - 285 (2012).
  • N. Kuriakose, S. Kadam And K. Vanka, A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction, Inorganic Chemistry., 51 (1), 377 - 385 (2012).
  • M. V. Mane, A. Venkatnathan, K. Ghatak And K. Vanka, Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study, The Journal of Physical Chemistry B., 116 (32), 9803 - 9811 (2012).
  • S. Kadam And K. Vanka, Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach, Journal of Computational Chemistry., 34 (5), 394 - 404 (2012).
  • B. P. Gurale, S. Krishnaswamy, K. Vanka And M. S. Shashidhar, Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state, Tetrahedron., 67 (38), 7280 - 7288 (2011).
  • A. Pal And K. Vanka, A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation, Chemical Communications., 47, 11417 - 11419 (2011).
  • K. Vanka, G. Singh, D. Iyer And V. K. Gupta, 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 (37), 15771 - 15781 (2010).
  • P. Pachfule, C. Dey, T. Panda, K. Vanka And R. Banerjee, Structural Diversity in Partially Fluorinated Metal Organic Frameworks (F-MOFs) Composed of Divalent Transition Metals, 1,10-Phenanthroline, and Fluorinated Carboxylic Acid, Crystal Growth & Design., 10 (3), 1351 - 1363 (2010).
  • C. V. Ramana, P. Patel, K. Vanka, B. Miao And A. Degterev, A Combined Experimental and Density Functional Theory Study on the Pd-Mediated Cycloisomerization of o-Alkynylnitrobenzenes – Synthesis of Isatogens and Their Evaluation as Modulators of ROS-Mediated Cell Death, European Journal of Organic Chemistry., 2010 (31), 5955 - 5966 (2010).
  • M.Toriyama, T. R. Maher, T. C. Holovics, K. Vanka, V. W. Dey, C. L. Berrie, W. H. Thompson, And M. V. Barybin, 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 (8), 3284 - 3291 (2008).
  • M. A. Pitt, L. N. Zakharov, K. Vanka, W. H. Thompson, B. B. Laird And D. W. Johnson, Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly, Chemical Communications., (33), 3936 - 3938 (2008).
  • K. Li, K. Vanka, W. H. Thompson And J. A. Tunge, Stereochemical Control in the Reduction of 2-Chromanols, Organic Letters., 8 (21), 4711 - 4714 (2006).
  • K. Vanka, Z. Xu And T. Ziegler, 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, Organometallics., 24 (3), 419 - 430 (2005).
  • T. Wondimagegn, Z. Xu, K. Vanka And T. Ziegler, 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, Organometallics., 24 (9), 2076 - 2085 (2005).
  • T. Ziegler, K. Vanka And Z. Xu, 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, Comptes Rendus Chimie., 8 (9-10), 1552 - 1565 (2005).
  • K. Vanka And T. Ziegler, A theoretical study of ethylene polymerization catalysis incorporating counterion effects, Diss. Abstr. Int. B., 65 (12), 6422 (2005).
  • Z. Xu, K. Vanka And T. Ziegler, 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 (1), 457 - 470 (2004).
  • T. Wondimagegn, K. Vanka, Z. Xu And T. Ziegler, 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 (11), 2651 - 2657 (2004).
  • K. Vanka, Z. Xu And T. Ziegler, 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, Organometallics., 23 (12), 2900 - 2910 (2004).
  • K. Vanka, Z. Xu And T. Ziegler, 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?, Macromolecular Symposia., 213 (1), 275 - 286 (2004).
  • T. Wondimagegn, K. Vanka, Z. Xu And T. Ziegler, First-Principles Quantum Chemical Study of Thermal Decomposition Routes for the Cationic Catalyst L2TiMe+, Organometallics., 23 (24), 5737 - 5743 (2004).
  • T. Wondimagegn, Z. Xu, K. Vanka And T. Ziegler, 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, Organometallics., 23 (16), 3847 - 3852 (2004).
  • Z. Xu, K. Vanka And T. Ziegler, 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 (1), 104 - 116 (2004).
  • K. Vanka, Z. Xu And T. Ziegler, 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 (11), 1413 - 1429 (2003).
  • K. Vanka, Z. Xu And T. Ziegler, 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-, srael Journal of Chemistry., 42 (4), 403 - 415 (2003).
  • Z. Xu, K. Vanka, T. Firman, A. Michalak, E. Zurek, C. Zhu And T. Ziegler, Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization, Organometallics., 21 (12), 2444 - 2453 (2002).
  • K. Vanka, M. S. W. Chan, C. C. Pye And T. Ziegler, Exploring the activation of olefin polymerisation catalysts with density functional theory, Macromolecular Symposia., 173 (1), 163 - 178 (2002).
  • K. Vanka And T. Ziegler, A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+, Organometallics., 20 (5), 905 - 913 (2002).
  • K. Vanka, M. S. W. Chan, C. C. pye And T. Ziegler, 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 (10), 1841 - 1849 (2002).
  • M. S. W. Chan, K. Vanka, C. C. pye And T. Ziegler, Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts, Organometallics., 18 (22), 4624 - 4636 (2002).
  • Z. Xu, K. Vanka And T. Ziegler, 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 (1), 104 - 116 (0000).