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Na+ affinity of a series of substituted acetophenones in their low-lying excited triplet state: A DFT based computational studySenapati, U; De, D; De, B RIJC-A Vol.53A(12) [December 2014]1526-1530
Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theoryDelarue, Patrice; Senet, PatrickIJC-A Vol.53A(08-09) [August-September 2014]1052-1057
On the nature of CH62+Jalife, Said; Grande-Aztatzi, Rafael; Morenoa, Diego; Fernández-Herrera, María A; Osorio, Edison; Pan, Sudip; Schleyer, Paul von Ragué; Martínez-Guajardo, Gerardo; Merino, GabrielIJC-A Vol.53A(08-09) [August-September 2014]992-995
Predicting manoid molecules, a novel class of compoundsDeb, B M; Mondal, Debasish; Bhattacharyya, S PIJC-A Vol.53A(10) [October 2014]1317-1323
Relative stabilities and spectroscopic characterization of C82O3 based on C82 (C3v)Teng, Yifei; Chen, Tanzhang; Du, Jingshan; Teng, Qiwen; Wu, ShiIJC-A Vol.53A(11) [November 2014]1371-1376
Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clustersManzoor, Dar; Pal, SouravIJC-A Vol.53A(08-09) [August-September 2014]996-1000
DFT investigations of the Diels-Alder reaction of fulvene with tetracyclo[,6.02,7]trideca-4,9,11-triene-9,10-dicarboxylic anhydride dienophileAbbasoglu, Rza; Atalay, Abdurrahman; Şenocak, AhmetIJC-A Vol.53A(03) [March 2014]288-293
In silico architecturing of novel hetero-aromatic bicyclic copolymers using particle swarm optimization algorithmThakral, Priyanka; Kapoor, Vinita; Bakhshi, A KIJC-A Vol.53A(01) [January 2014]9-16
Ultrafast radiationless decay mechanisms through conical intersections in cytosine. A new semi-planar conical intersectionAziz, Saadullah G; Hassan, Walid I; Alrouby, Shaaban K; Alyoubi, Abdulrahman; Hilal, RifaatIJC-A Vol.53A(02) [February 2014]143-151
Theoretical investigations of the cyclic reaction of NO2 with CO mediated by ScO+Zhang, Jianhui; Leng, Yanli; Wang, Yongcheng; Chen, PanIJC-A Vol.53A(06) [June 2014]659-664