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Filters: Keyword is Density functional calculations  [Clear All Filters]
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B
S. Banerjee and Vanka, K., “"Weak" C-H•••S interaction drives enantioselectivity in cinchona alkaloid complex catalyzed thiocyanation”, Chemistry-An Asian Journal, vol. 18, no. 14, p. e202300321, 2023.
F
G. Fischer, Goursot, A., Coq, B., Delahay, G., and Pal, S., “Theoretical study of N2O reduction by CO in Fe-BEA zeolite”, Chemphyschem, vol. 7, no. 8, pp. 1795-1801, 2006.
H
A. Halder and Banerjee, R., “Decoding the morphological diversity in two dimensional crystalline porous polymers”, Acta Crystallographica A‐Foundation and Advances, vol. 70, p. C552, 2014.
K
S. Kar, Sarkar, B., Ghumaan, S., Janardanan, D., van Slageren, J., Fiedler, J., Puranik, V. G., Sunoj, R. B., Kaim, W., and Lahiri, G. Kumar, “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.
T. Kelkar, Pal, S., and Kanhere, D. G., “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.
J. Kumawat, Gupta, V. Kumar, and Vanka, K., “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.
J. Kumawat, Gupta, V. Kumar, and Vanka, K., “Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study”, Chemcatchem, vol. 8, no. 10, pp. 1809-1818, 2016.
G. Kundu, De, S., Tothadi, S., Das, A., Koley, D., and Sen, S. S., “Saturated N-heterocyclic carbene based thiele's hydrocarbon with a tetrafluorophenylene linker”, Chemistry-A European Journal, 2019.
M
D. Manzoor and Pal, S., “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.
A. Mukherjee, Ghule, S., and Vanka, K., “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.
P
S. K. Pandey, Jogdand, G. F., Oliveira, J. C. A., Mata, R. A., Rajamohanan, P. R., and Ramana, C. V., “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.
R
C. V. Ramana, Patel, P., Vanka, K., Miao, B., and 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, no. 31, pp. 5955-5966, 2010.
C. Sekhar Rout, Khare, R. T., Kashid, R. V., Joag, D. S., More, M. A., Lanzillo, N. A., Washington, M., Nayak, S. K., and Late, D. J., “Metallic few-layer flowerlike VS2 nanosheets as field emitters”, European Journal of Inorganic Chemistry, no. 31, pp. 5331-5336, 2014.
S
K. Srinivas, Dangat, Y., Kommagalla, Y., Vanka, K., and Ramana, C. V., “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.
Y
S. Yadav, Dixit, R., Vanka, K., and Sen, S. S., “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.