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Browsing by Subject ab-initio
Showing results 5 to 24 of 31
| Issue Date | Title | Author(s) | | 2006 | Density 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-benzoquinone | PATIL, MP; SUNOJ, RB |
| 2010 | Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study | SONY, P; SHUKLA, A; AMBROSCH-DRAXL, C |
| 2006 | Excited state proton transfer of 2-(2 '-pyridyl)benzimidazole: A computational study | PANDA, D |
| 2008 | Face-selective diels-alder reactions between unsymmetrical cyclohexadienes and symmetric trans-dienophile: an experimental and computational investigation | LAHIRI, S; YADAV, S; BANERJEE, S; PATIL, MP; SUNOJ, RB |
| 2009 | A five-center redox system: molecular coupling of two noninnocent imino-o-benzoquinonato-ruthenium functions through a pi acceptor bridge | DAS, AK; SARKAR, B; FIEDLER, J; ZALIS, S; HARTENBACH, I; STROBEL, S; LAHIRI, GK; KAIM, W |
| 2007 | Frequency-dependent hyperpolarizability of benzene derivatives: Ab-initio calculations | MAKWANI, D; VIJAYA, R |
| 2006 | H-MOR: Density functional investigation for the relative strength of Bronsted acid sites and dynamics simulation of NH3 protonation-deprotonation | ELANANY, M; VERCAUTEREN, DP; KOYAMA, M; KUBO, M; SELVAM, P; BROCLAWIK, E; MIYAMOTO, A |
| 2009 | Mechanistic insights and the Role of Cocatalysts in Aza-Morita-Baylis-Hillman and Morita-Baylis-Hillman Reactions | ROY, D; PATEL, C; SUNOJ, RB |
| 2009 | On the Relative Preference of Enamine/Iminium Pathways in an Organocatalytic Michael Addition Reaction | PATIL, MP; SUNOJ, RB |
| 2009 | Palladium complexes of amido-functionalized N-heterocyclic carbenes as effective precatalysts for the Suzuki-Miyaura C-C cross-coupling reactions of aryl bromides and iodides | KUMAR, S; SHAIKH, MM; GHOSH, P |
| 2004 | Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves | ELANANY, M; KOYAMA, M; KUBO, M; SELVAM, P; MIYAMOTO, A |
| 2007 | Photoelectron spectroscopy of hydrated hexafluorobenzene anions | EUSTIS, SN; WANG, D; BOWEN, KH; PATWARI, GN |
| 2007 | Proton affinity correlations between hydrogen and dihydrogen bond acceptors | SINGH, PC; PATWARI, GN |
| 2008 | The role of noninnocent solvent molecules in organocatalyzed asymmetric michael addition reactions | PATIL, MP; SUNOJ, RB |
| 2004 | Selectivities in the 1,3-dipolar cycloaddition of nitrile oxides to dicyclopentadiene and its derivatives | NAMBOOTHIRI, INN; RASTOGI, N; GANGULY, B; MOBIN, SM; COJOCARU, M |
| 2009 | SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODEL | MAKWANI, D; VIJAYA, R |
| 2005 | Theoretical and experimental evidence for a new kind of spin-coupled singlet species: Isomeric mixed-valent complexes bridged by a radical anion ligand | SARKAR, B; PATRA, S; FIEDLER, J; SUNOJ, RB; JANARDANAN, D; MOBIN, SM; NIEMEYER, M; LAHIRI, GK; KAIM, W |
| 2004 | Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes | LUO, Y; SELVAM, P; KOYAMA, M; KUBO, M; MIYAMOTO, A |
| 2004 | Theoretical determination of the standard reduction potential of plastocyanin in vitro | DATTA, SN; SUDHAMSU, J; PANDEY, A |
| 2006 | Theoretical investigation of C-H center dot center dot center dot H-B dihydrogen bonded complexes of acetylenes with borane-trimethylamine | SINGH, PC; PATWARI, GN |
Showing results 5 to 24 of 31
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