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Showing results 4 to 23 of 31
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Issue DateTitleAuthor(s)
2006The C-H center dot center dot center dot H-B dihydrogen bonded borane-trimethylamine dimer: A computational studySINGH, PC; PATWARI, GN
2006Density functional theory and atoms-in-molecule study on the role of two-electron stabilizing interactions in retro Diels-Alder reaction of cycloadducts derived from substituted cyclopentadiene and p-benzoquinonePATIL, MP; SUNOJ, RB
2010Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles studySONY, P; SHUKLA, A; AMBROSCH-DRAXL, C
2006Excited state proton transfer of 2-(2 '-pyridyl)benzimidazole: A computational studyPANDA, D
2008Face-selective diels-alder reactions between unsymmetrical cyclohexadienes and symmetric trans-dienophile: an experimental and computational investigationLAHIRI, S; YADAV, S; BANERJEE, S; PATIL, MP; SUNOJ, RB
2009A five-center redox system: molecular coupling of two noninnocent imino-o-benzoquinonato-ruthenium functions through a pi acceptor bridgeDAS, AK; SARKAR, B; FIEDLER, J; ZALIS, S; HARTENBACH, I; STROBEL, S; LAHIRI, GK; KAIM, W
2007Frequency-dependent hyperpolarizability of benzene derivatives: Ab-initio calculationsMAKWANI, D; VIJAYA, R
2006H-MOR: Density functional investigation for the relative strength of Bronsted acid sites and dynamics simulation of NH3 protonation-deprotonationELANANY, M; VERCAUTEREN, DP; KOYAMA, M; KUBO, M; SELVAM, P; BROCLAWIK, E; MIYAMOTO, A
2009Mechanistic insights and the Role of Cocatalysts in Aza-Morita-Baylis-Hillman and Morita-Baylis-Hillman ReactionsROY, D; PATEL, C; SUNOJ, RB
2009On the Relative Preference of Enamine/Iminium Pathways in an Organocatalytic Michael Addition ReactionPATIL, MP; SUNOJ, RB
2009Palladium complexes of amido-functionalized N-heterocyclic carbenes as effective precatalysts for the Suzuki-Miyaura C-C cross-coupling reactions of aryl bromides and iodidesKUMAR, S; SHAIKH, MM; GHOSH, P
2004Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sievesELANANY, M; KOYAMA, M; KUBO, M; SELVAM, P; MIYAMOTO, A
2007Photoelectron spectroscopy of hydrated hexafluorobenzene anionsEUSTIS, SN; WANG, D; BOWEN, KH; PATWARI, GN
2007Proton affinity correlations between hydrogen and dihydrogen bond acceptorsSINGH, PC; PATWARI, GN
2008The role of noninnocent solvent molecules in organocatalyzed asymmetric michael addition reactionsPATIL, MP; SUNOJ, RB
2004Selectivities in the 1,3-dipolar cycloaddition of nitrile oxides to dicyclopentadiene and its derivativesNAMBOOTHIRI, INN; RASTOGI, N; GANGULY, B; MOBIN, SM; COJOCARU, M
2009SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODELMAKWANI, D; VIJAYA, R
2005Theoretical and experimental evidence for a new kind of spin-coupled singlet species: Isomeric mixed-valent complexes bridged by a radical anion ligandSARKAR, B; PATRA, S; FIEDLER, J; SUNOJ, RB; JANARDANAN, D; MOBIN, SM; NIEMEYER, M; LAHIRI, GK; KAIM, W
2004Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexesLUO, Y; SELVAM, P; KOYAMA, M; KUBO, M; MIYAMOTO, A
2004Theoretical determination of the standard reduction potential of plastocyanin in vitroDATTA, SN; SUDHAMSU, J; PANDEY, A
Showing results 4 to 23 of 31
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