DSpace at IIT Bombay >

Browsing by Subject ab-initio

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:   
Sort by: In order: Results/Page Authors/Record:
Showing results 8 to 27 of 31
< previous   next >
Issue DateTitleAuthor(s)
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
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
2006Theoretical investigation of C-H center dot center dot center dot H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamineSINGH, PC; PATWARI, GN
2007Theoretical investigation of in-plane hydrogen-bonded complexes of ammonia with partially substituted fluorobenzenesSINGH, PC; RAY, M; PATWARI, GN
2005Theoretical investigation of intramolecular magnetic interaction through an ethylenic couplerVYAS, S; ALI, ME; HOSSAIN, E; PATWARDHAN, S; DATTA, SN
2006Theoretical investigation of magnetic properties of a dinuclear copper complex [Cu-2(mu-OAc)(4)(MeNHph)(2)]ALI, ME; DATTA, SN
Showing results 8 to 27 of 31
< previous   next >


Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback