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TitleAuthor(s)SourcePage(s)
Density functional theory and reduced density gradient investigations into HCN adsorption on the Co(100) and Co(110) surfacesZhao, Ying-Hu; Wang, Ying-Yong; Gao, Li; Song, HuiIJC-A Vol.54A(04) [April 2015]459-468
Ab initio and DFT studies on ionization of octopamine and 6-aminopenicillanic acid in aqueous solutionKiani, Farhoush; Abbaszadeh, Mehran; Pousti, Mohammad; Koohyar, FardadIJC-A Vol.54A(05) [May 2015]619-626
Chiroptical spectroscopic properties of natural T-muurolols: A DFT and TD-DFT studyGou, Gao-Zhang; Bo, Zhou; Shi, Ling; Xu, Shi-Juan; Yan, He-Ping; Liu, Wei; Mang, Chao-YongIJC-A Vol.54A(08) [August 2015]1017-1025
Instability of CL-20 exposed to the effects of α-particleTürker, LemiIJC-A Vol.54A(07) [July 2015]858-866
Towards understanding mode of action of L-dopa and carbidopa: DFT/TD-DFT analyses of their electronic and vibration spectraSukker, Ghader M.; Wazzan, Nuha; Hilal, RifaatIJC-A Vol.54A(11) [November 2015]1378-1386
Synthesis, characterization and DFT calculations of N,O Schiff base complex of copper(II)Dey, Sudipto; Ghosh, Koushik; Halder, Shibashis; Rizzoli, Corrado; Roy, ParthaIJC-A Vol.54A(12) [December 2015]1451-1458
DFT investigation of Diels-Alder reaction of 1,3-cyclohexadiene with tetracyclo[6.2.2.13,6.02,7]trideca-4,9,11-triene-9, 10-dicarboxylic anhydride dienophileAbbasoglu, Rza; Atalay, AbdurrahmanIJC-A Vol.54A(07) [July 2015]877-882
Ultrafast radiationless decay mechanisms through conical intersections in cytosine: Computational insight and topological analysis of the charge density distributionsHilal, Rifaat; Aziz, Saadullah G; Alyoubi, Abdulrahman O; Elroby, Shaaban AIJC-A Vol.54A(01) [January 2015]27-34
Synthesis, molecular structure and TD-DFT studies on N'-(pyridine-2-ylmethylene)acetohydrazide nickel(II) complexesPatel, Ram N; Singh, Yogendra Pratap; Singh, Yogendra; Butcher, Raymond JIJC-A Vol.54A(12) [December 2015]1459-1465

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