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, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Can the solvent enhance the rate of chemical reactions through C-H/pi interactions? insights from theory”, Physical Chemistry Chemical Physics, vol. 21, no. 27, pp. 14821-14831, 2019.
, “Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt”, Catalysis Science & Technology, vol. 10, no. 14, pp. 4586-4592, 2020.
, “Computational insights into the role of external and local electric fields in macrocyclic chemical and biological systems”, ChemPhysChem, vol. 22, no. 23, pp. 2484-2492, 2021.
, “Computational insights into hydroboration with acyclic alpha-Borylamido-germylene and stannylene catalysts: Cooperative dual catalysis the key to system efficiency”, Polyhedron, vol. 222, p. 115907, 2022.
, “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”, Crystal Growth & Design, vol. 23, no. 7, pp. 5052-5065, 2023.
, “On the competition between six-membered and five-membered NHC towards alane centered ring expansion”, Chemical Communications, vol. 59, no. 55, pp. 8540-8543, 2023.
, “Computational insights into the iron-catalyze d magnesium-me diate d hydroformylation of alkynes”, Journal of Organometallic Chemistry, vol. 986, p. 122621, 2023.
, “Controlled reduction of isocyanates to formamides using monomeric magnesium”, Chemical Communications, vol. 59, no. 16, pp. 2255-2258, 2023.
, “Crystal engineering for intramolecular π-π stacking: effect of substitution of electron-donating and electron-withdrawing groups on the molecular geometry in conformationally flexible Sulfoesters and sulfonamides”, CrystEngComm, vol. 26, no. 26, pp. 3557-3573, 2024.
, “Ce[N(SiMe3)2]3(THF)3-catal yzed hydroboration of CO2, esters and epoxides with pinacolborane: selective synthesis of methanol in multigram scale”, Chemistry-A European Journal, vol. 31, no. 13, 2025.
, “Cocrystals of the green fluorescence protein chromophore analogue: coformer-induced switch between AIE and ACQ”, Crystal Growth & Design, vol. 25, no. 18, pp. 7473-7488, 2025.
, “The critical helping hand of water: theory shows the way to obtain elusive, granular information about kinetic asymmetry driven systems”, Chemical Science, vol. 16, no. 33, pp. 14940-14955, 2025.