biblio

Found 15 results
Filters: Keyword is Density functional calculations  [Clear All Filters]
2005
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.
2006
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.
2008
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.
2010
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.
2011
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.
2014
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.
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.
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.
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.
2016
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.
2017
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.
2018
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.
2019
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.
2021
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.
2023
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.