Manjaly J. Ajitha - Publications

King Abdullah University of Science and Technology 
density functional theory, reaction mechanism

20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Guan C, Pan Y, Zhang T, Ajitha MJ, Huang KW. An update on Formic Acid Dehydrogenation by Homogeneous Catalysis. Chemistry, An Asian Journal. PMID 32030903 DOI: 10.1002/asia.201901676  1
2016 Guan C, Zhang DD, Pan Y, Iguchi M, Ajitha MJ, Hu J, Li H, Yao C, Huang MH, Min S, Zheng J, Himeda Y, Kawanami H, Huang KW. Dehydrogenation of Formic Acid Catalyzed by a Ruthenium Complex with an N,N'-Diimine Ligand. Inorganic Chemistry. PMID 27983821 DOI: 10.1021/acs.inorgchem.6b02334  1
2016 Park SY, Kim TG, Ajitha MJ, Kwac K, Lee YM, Kim H, Jung Y, Kwon OH. The critical size of hydrogen-bonded alcohol clusters as effective Brønsted bases in solutions. Physical Chemistry Chemical Physics : Pccp. PMID 27337993 DOI: 10.1039/c6cp01650b  1
2016 Huang Y, Ajitha MJ, Huang KW, Zhang Z, Weng Z. A class of effective decarboxylative perfluoroalkylating reagents: [(phen)2Cu](O2CRF). Dalton Transactions (Cambridge, England : 2003). PMID 27114043 DOI: 10.1039/c6dt00277c  1
2016 Ajitha MJ, Huang KW, Kwak J, Kim HJ, Chang S, Jung Y. A potential role of a substrate as a base for the deprotonation pathway in Rh-catalysed C-H amination of heteroarenes: DFT insights. Dalton Transactions (Cambridge, England : 2003). PMID 27071025 DOI: 10.1039/c6dt00686h  1
2016 Liu X, Xu J, Shen C, Zhu X, Zhang P, Ajitha M, Huang K, An Z. Remote C-H Activation of Quinolines through Copper-Catalyzed Radical Cross-Coupling. Chemistry, An Asian Journal. PMID 26756288 DOI: 10.1002/asia.201501407  1
2016 Ajitha MJ, Huang KW. Non-Classical C–H···X Hydrogen Bonding and Its Role in Asymmetric Organocatalysis Synthesis (Germany). DOI: 10.1055/s-0035-1562475  1
2016 Ajitha MJ, Huang KW. Mechanism and Regioselectivity of Rh(III)-Catalyzed Intermolecular Annulation of Aryl-Substituted Diazenecarboxylates and Alkenes: DFT Insights Organometallics. 35: 450-455. DOI: 10.1021/acs.organomet.5b00831  1
2015 Ajitha MJ, Huang KW. Role of keto-enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study. Organic & Biomolecular Chemistry. PMID 26393538 DOI: 10.1039/c5ob01473e  1
2015 Yoo C, Ajitha MJ, Jung Y, Lee Y. Mechanistic Study on C-C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides: Experimental and Computational Investigations Organometallics. 34: 4305-4311. DOI: 10.1021/acs.organomet.5b00548  1
2015 Zhang J, Ajitha MJ, He L, Liu K, Dai B, Huang KW. Enantioselective organocatalyzed Oxa-Michael-Aldol cascade reactions: Construction of chiral 4H-chromenes with a trifluoromethylated tetrasubstituted carbon stereocenter Advanced Synthesis and Catalysis. 357: 967-973. DOI: 10.1002/adsc.201400977  1
2014 Kim HJ, Ajitha MJ, Lee Y, Ryu J, Kim J, Lee Y, Jung Y, Chang S. Hydrogen-bond-assisted controlled C-H functionalization via adaptive recognition of a purine directing group. Journal of the American Chemical Society. 136: 1132-40. PMID 24377460 DOI: 10.1021/ja4118472  1
2013 Suresh CH, Ajitha MJ. DFT prediction of multitopic N-heterocyclic carbenes using Clar's aromatic sextet theory. The Journal of Organic Chemistry. 78: 3918-24. PMID 23461408 DOI: 10.1021/jo400305x  1
2013 Ajitha MJ, Suresh CH. Role of base assisted proton transfer in N-heterocyclic carbene-catalyzed intermolecular Stetter reaction Tetrahedron Letters. 54: 7144-7146. DOI: 10.1016/j.tetlet.2013.10.116  1
2012 Ajitha MJ, Mohanlal S, Suresh CH, Jayalekshmy A. DPPH radical scavenging activity of tricin and its conjugates isolated from "Njavara" rice bran: a density functional theory study. Journal of Agricultural and Food Chemistry. 60: 3693-9. PMID 22397636 DOI: 10.1021/jf204826e  1
2012 Ajitha MJ, Suresh CH. Assessment of stereoelectronic factors that influence the CO2 fixation ability of N-heterocyclic carbenes: a DFT study. The Journal of Organic Chemistry. 77: 1087-94. PMID 22195982 DOI: 10.1021/jo202382g  1
2011 Vijayalakshmi KP, Mohan N, Ajitha MJ, Suresh CH. Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine, guanine and cytosine: a DFT study. Organic & Biomolecular Chemistry. 9: 5115-22. PMID 21629892 DOI: 10.1039/c1ob05093a  1
2011 Ajitha MJ, Suresh CH. Role of stereoelectronic features of imine and enamine in (S)-proline catalyzed Mannich reaction of acetaldehyde: an in silico study. Journal of Computational Chemistry. 32: 1962-70. PMID 21480300 DOI: 10.1002/jcc.21780  1
2011 Ajitha MJ, Suresh CH. NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway Tetrahedron Letters. 52: 5403-5406. DOI: 10.1016/j.tetlet.2011.08.062  1
2011 Ajitha MJ, Suresh CH. A higher energy conformer of (S)-proline is the active catalyst in intermolecular aldol reaction: Evidence from DFT calculations Journal of Molecular Catalysis a: Chemical. 345: 37-43. DOI: 10.1016/j.molcata.2011.05.016  1
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