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Filters: Keyword is Density functional calculations [Clear All Filters]
“2,5-dioxido-1,4-benzoquinonediimine (H2L2-), a hydrogen-bonding noninnocent bridging ligand related to aminated topaquinone: different oxidation state distributions in complexes [(bpy)(2)Ru(2)(mu-H2L)](n) (n=0,+,2+,3+,4+) and [(acac)(2)Ru(2)(mu-H2L)]”, Chemistry - a European Journal, vol. 11, no. 17, pp. 4901-4911, 2005.
, “Theoretical study of N2O reduction by CO in Fe-BEA zeolite”, Chemphyschem, vol. 7, no. 8, pp. 1795-1801, 2006.
, “Density functional investigations of electronics structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride”, ChemPhysChem , vol. 9, no. 6, pp. 928-934, 2008.
, “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.
, “Synthesis and structural characterization of homochiral homo-oligomers of parent CIS- and trans-furanoid-beta-amino acids”, Chemistry-A European Journal, vol. 17, no. 46, pp. 12946-12954, 2011.
, “Decoding the morphological diversity in two dimensional crystalline porous polymers”, Acta Crystallographica A‐Foundation and Advances, vol. 70, p. C552, 2014.
, “Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clusters”, Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, vol. 53, no. 8-9, pp. 996-1000, 2014.
, “Metallic few-layer flowerlike VS2 nanosheets as field emitters”, European Journal of Inorganic Chemistry, no. 31, pp. 5331-5336, 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.
, “Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study”, Chemcatchem, vol. 8, no. 10, pp. 1809-1818, 2016.
, “Electronic control on linear versus branched alkylation of 2-/3-aroylbenzofurans with acrylates: combined DFT and synthetic studies”, Chemistry-A European Journal, vol. 23, no. 31, pp. 7570-7581, 2017.
, “Beyond hydrofunctionalisation: a well-defined calcium compound catalysed mild and efficient carbonyl cyanosilylation”, Chemistry-A European Journal, vol. 24, no. 6, pp. 1269-1273, 2018.
, “Saturated N-heterocyclic carbene based thiele's hydrocarbon with a tetrafluorophenylene linker”, Chemistry-A European Journal, 2019.
, “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.
, “"Weak" C-H•••S interaction drives enantioselectivity in cinchona alkaloid complex catalyzed thiocyanation”, Chemistry-An Asian Journal, vol. 18, no. 14, p. e202300321, 2023.
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