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Browsing by Subject ABINITIO
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Issue Date  Title  Author(s)  2011  CH center dot center dot center dot O/N hydrogen bonded complexes of FKrCCH are stronger than FCCH complexes: Effect of rare gas insertion  SINGH, PC 
2014  Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism  ALAM, A; KHAN, SN; SMIRNOV, AV; NICHOLSON, DM; JOHNSON, DD 
2014  Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism  ALAM, A; KHAN, SN; SMIRNOV, AV; NICHOLSON, DM; JOHNSON, DD 
2011  Isomeric Complexes of [Ru(II)(trpy)(L)Cl] (trpy=2,2 ':6 ',2 ''Terpyridine and HL = Quinaldic Acid): Preference of Isomeric Structural Form in Catalytic Chemoselective Epoxidation Process  CHOWDHURY, AD; DAS, A; IRSHAD, K; MOBIN, SM; LAHIRI, GK 
2011  Isomeric Complexes of [Ru(II)(trpy)(L)Cl] (trpy=2,2 ':6 ',2 ''Terpyridine and HL = Quinaldic Acid): Preference of Isomeric Structural Form in Catalytic Chemoselective Epoxidation Process  CHOWDHURY, AD; DAS, A; IRSHAD, K; MOBIN, SM; LAHIRI, GK 
2014  Largescale first principles configuration interaction calculations of optical absorption in aluminum clusters  SHINDE, R; SHUKLA, A 
2014  Largescale first principles configuration interaction calculations of optical absorption in aluminum clusters  SHINDE, R; SHUKLA, A 
2011  Mechanistic Insights on NHeterocyclic CarbeneCatalyzed Annulations: The Role of BaseAssisted Proton Transfers  VERMA, P; PATNI, PA; SUNOJ, RB 
2011  Mechanistic Insights on NHeterocyclic CarbeneCatalyzed Annulations: The Role of BaseAssisted Proton Transfers  VERMA, P; PATNI, PA; SUNOJ, RB 
2013  Optical absorption in boron clusters B6 and B6(+): a first principles configuration interaction singles approach  SHINDE, R; SHUKLA, A 
2014  orthoHydroxylation of aromatic acids by a nonheme FeV=O species: how important is the ligand design?  ANSARI, A; RAJARAMAN, G 
2011  Quantification of binding affinities of essential sugars with a tryptophan analogue and the ubiquitous role of CH center dot center dot center dot pi interactions  KUMARI, M; BALAJI, PV; SUNOJ, RB 
2014  Remarkable Hydrogen Storage on Beryllium Oxide Clusters: FirstPrinciples Calculations  SHINDE, R; TAYADE, M 
2012  Role of Explicit Solvents in Palladium(II)Catalyzed Alkoxylation of Arenes: An Interesting Paradigm for Preferred OuterSphere Reductive Elimination over InnerSphere Pathway  ANAND, M; SUNOJ, RB 
2012  Selective recognition of fluoride and acetate by a newly designed ruthenium framework: experimental and theoretical investigations  KUNDU, T; CHOWDHURY, AD; DE, D; MOBIN, SM; PURANIK, VG; DATTA, A; LAHIRI, GK 
2012  Structural characterization of IIIV zinc blende compound semiconductors using Monte Carlo simulations  RATHI, P; SIKDER, S; ADHIKARI, J 
2014  Studies of Structural Isomers o, m, and pFluorophenylacetylene by TwoColor Resonant TwoPhoton MassAnalyzed Threshold Ionization Spectroscopy  SHIVATARE, VS; KUNDU, A; PATWARI, GN; TZENG, WB 
2012  Theoretical Investigation of Magnetic and Conducting Properties of Substituted Silicon Chains. I. Hydrogen and OxoVerdazyl Ligands  HANSDA, S; LATIF, IA; DATTA, SN 
2013  Theoretical Investigation of Stilbene as Photochromic Spin Coupler  PAL, AK; HANSDA, S; DATTA, SN; ILLAS, F 
2011  Theoretical study of the relative stability of Si(8)H(8n)Li(n)(n=08) clusters: Investigating the roles of isoelectronic H and Li atoms  SAHU, S 
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