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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
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
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
Is it impossible to find the universal density functional? Or is it just well-hidden?Ayers, Paul W; Parr, Robert GIJC-A Vol.53A(08-09) [August-September 2014]929-931
Hypervirial theorems and scaling relations in density functional theoryGhosh, Swapan KIJC-A Vol.53A(08-09) [August-September 2014]936-939
Thoughts upon the approaching thirtieth anniversary of two seminal coordinate scaling papers in density functional theoryLevy, MelIJC-A Vol.53A(08-09) [August-September 2014]932
High reactivity of triazolinediones as superelectrophiles in polar reactions: A DFT studyDomingo, Luis R; Emamian, Saeed RIJC-A Vol.53A(08-09) [August-September 2014]940-948
Unraveling the reaction mechanism, enantio and diastereoselectivities of selenium ylide promoted epoxidationJaccob, Madhavan; Sabapathi, Gopal; Sundar, J Vijaya; Kolandaivel, P; Subramanian, V; Venuvanalingam, PonnambalamIJC-A Vol.53A(08-09) [August-September 2014]1001-1009