biblio
, “Unusual role of the aromatic solvent in single site Al(I) chemistry: insights from theory”, Chemistry - A European Journal, vol. 23, no. 56, pp. 13957-13963, 2017.
, “Additive mediated syn-anti conformational tuning at nucleation to capture elusive polymorphs: remarkable role of extended pi-stacking interactions in driving the self-assembly”, Crystal Growth & Design, vol. 16, no. 4, pp. 2416-2428, 2016.
, “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, vol. 52, pp. 14462-14465, 2016.
, “Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation”, Dalton Transactions, vol. 45, no. 14, pp. 5968-5977, 2016.
, “Decoding the morphological diversity in two dimensional crystalline porous polymers by core planarity modulation”, Angewandte Chemie - International Edition, vol. 55, no. 27, pp. 7806-7810, 2016.
, “Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study”, Chemcatchem, vol. 8, no. 10, pp. 1809-1818, 2016.
, “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, vol. 6, no. 56, pp. 50721-50725, 2016.
, “Exploring activity differences between the hydroformylation catalysts: Insights from theory”, Journal of Organometallic Chemistry, vol. 801, pp. 30-41, 2016.
, “Exploring the reducing role of boron: added insights from theory”, Dalton Transactions, vol. 45, no. 14, pp. 5978-5988, 2016.
, “Facile access to a Ge(II) dication stabilized by isocyanides”, Chemical Communications, vol. 52, no. 50, pp. 7890-7892, 2016.
, “Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: access to substituted phenanthrenes”, Journal of Organic Chemistry, vol. 81, no. 13, pp. 5663-5669, 2016.
, “Mechanistic insights into pincer-ligated palladium-catalyzed arylation of azoles with aryl Iodides: evidence of a Pd-II-Pd-IV-Pd-II pathway”, Organometallics, vol. 35, no. 6, pp. 875–886, 2016.
, “Reductive nitrosylation of nickel(II) complex by nitric oxide followed by nitrous oxide release”, Dalton Transactions, vol. 45, no. 25, pp. 10200-10208, 2016.
, “Small molecule activation by constrained phosphorus compounds: insights from theory”, Inorganic Chemistry, vol. 55, no. 2, pp. 558-565, 2016.
, “Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures”, Physical Chemistry Chemical Physics, vol. 18, no. 8, pp. 5910-5924, 2016.
, “Can substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation”, Journal of Computational Chemistry, vol. 36, no. 11, pp. 795-804, 2015.
, “Computational study of metal free alcohol dehydrogenation employing frustrated lewis pairs”, Journal of Organic Chemistry, vol. 80, no. 4, pp. 2081-2091, 2015.
, “Gold(I)/chiral brønsted acid catalyzed enantioselective hydroamination-hydroarylation of alkynes: effect of remote hydroxyl group in the reactivity and enantioselectivity”, Chemistry - A European Journal, vol. 21, no. 3, pp. 975-979, 2015.
, “Mechanism of oxygen atom transfer from Fe-V(O) to olefins at room temperature”, Inorganic Chemistry, vol. 54, no. 13, pp. 6112-6121, 2015.
, “Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts”, RSC Advances, vol. 5, no. 27, pp. 21125-21131, 2015.
, “1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): a highly efficient catalyst in glycerol carbonate synthesis”, Journal of Molecular Catalysis A-Chemical, vol. 391, pp. 144-149, 2014.
, “Accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations”, RSC Advances, vol. 4, no. 102, pp. 58127-58136, 2014.
, “Asymmetric transfer hydrogenation of imines in water/methanol co-solvent system and mechanistic investigation by DFT study”, RSC Advances, vol. 4, no. 86, pp. 46351-46356, 2014.
, “Can silylenes rival transition metal systems in bond-strengthening pi-back donation? a computational investigation”, Chemical Communications, vol. 50, no. 62, pp. 8522-8525, 2014.
, “Donor decomposition by lewis acids in Ziegler-Natta catalyst systems: a computational investigation”, Organometallics, vol. 33, no. 17, pp. 4357-4367, 2014.
, “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, vol. 12, no. 27, pp. 4832-4836, 2014.
, “Nature of the active site in ziegler-natta olefin polymerization catalysis systems - a computational investigation”, European Journal of Inorganic Chemistry, no. 29, pp. 5063-5076, 2014.
, “New insights into small molecule activation by acyclic silylenes: a computational investigation”, Dalton Transactions, vol. 43, no. 5, pp. 2194-2201, 2014.
, “Proposing efficient new pendant group polymer electrolyte membranes for fuel cells: a computational study”, Journal of Physical Chemistry C, vol. 118, no. 2, pp. 784-795, 2014.
, “Synthesis of alpha,beta-unsaturated delta-lactones by vinyl acetate mediated asymmetric cross-aldol reaction of acetaldehyde: mechanistic insights”, European Journal of Organic Chemistry, no. 24, pp. 5247-5255, 2014.
, “Can molecular cages be effective at small molecule activation? a computational investigation”, Inorganic Chemistry, vol. 52, no. 8, pp. 4238-4243, 2013.
, “Catalytic and DFT study of selective ethylene oligomerization by nickel(II) oxime-based complexes”, Journal of Molecular Catalysis A-Chemical, vol. 366, pp. 238-246, 2013.
, “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, vol. 15, no. 48, pp. 20857-20867, 2013.
, “GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives”, Magnetic Resonance in Chemistry, vol. 51, no. 12, pp. 767-774, 2013.
, “Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation”, ACS Catalysis, vol. 3, no. 5, pp. 920-927, 2013.
, “Proposing late transition metal complexes as frustrated Lewis pairs - a computational investigation”, Dalton Transactions, vol. 42, no. 38, pp. 13866-13873, 2013.
, “Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach”, Journal of Computational Chemistry, vol. 34, no. 5, pp. 394-404, 2013.
, “Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle”, Chemical Communications, vol. 49, no. 32, pp. 3342-3344, 2013.
, “Computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)(5)”, Computational and Theoretical Chemistry, vol. 992, pp. 18-29, 2012.
, “Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study”, Journal of Physical Chemistry B, vol. 116, no. 32, pp. 9803-9811, 2012.
, “New approximate method for the stochastic simulation of chemical systems: the representative reaction approach”, Journal of Computational Chemistry, vol. 33, no. 3, pp. 276-285, 2012.
, “Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism”, Carbohydrate Research, vol. 351, pp. 26-34, 2012.
, “Theoretical study of metal-metal cooperativity in the homogeneous water gas shift reaction”, Inorganic Chemistry, vol. 51, no. 1, pp. 377-385, 2012.
, “DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation”, Chemical Communications, vol. 47, no. 41, pp. 11417-11419, 2011.
, “Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state”, Tetrahedron, vol. 67, no. 38, pp. 7280-7288, 2011.
, “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, no. 31, pp. 5955-5966, 2010.
, “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, vol. 114, no. 37, pp. 15771-15781, 2010.
, “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, vol. 10, no. 3, pp. 1351-1363, 2010.
, “Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly”, Chemical Communications, no. 33, pp. 3936 - 3938, 2008.
, “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, vol. 47, no. 8, pp. 3284-91, 2008.