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Search : "[ keyword: Density functional theory ]" (64)
Theoretical and Experimental 31P NMR and ESI-MS Study of Hg2+ Binding to Fenitrothion
In Sun Koo  Dildar Ali  Kiyull Yang  Gary W vanLoon  Erwin Buncel

Vol. 30, No. 6, pp. 1257-1261, Jun. 2009
10.5012/bkcs.2009.30.6.1257
Density Functional and Multireference Perturbation Theory Calculations of Bis-nitronyl Nitroxide Biradical
Ohyun Kwon  Gyusung Chung
Vol. 29, No. 11, pp. 2140-0, Nov. 2008
10.5012/bkcs.2008.29.11.2140
Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
Kyunghwa Yoo  Chul Ho Jun  Cheol Ho Choi  Eunji Sim
Vol. 29, No. 10, pp. 1920-1926, Oct. 2008
10.5012/bkcs.2008.29.10.1920
Spin Exchange Coupling in Dimethoxo-Bridged Dichromium(III) Complexes: A Density Functional Theory Study
Dae-Bok Kang
Vol. 29, No. 5, pp. 963-968, May   2008
10.5012/bkcs.2008.29.5.963
Geometrical Characteristics and Reactivities of Tetracoordinated Pd Complexes: Mono- and Bidentate Ligands and Charged and Uncharged Ligands
Jin-seon Yoo  Dong-su Ha  Jae Sang Kim  Bong Gon Kim  Jong Keun Park

Vol. 29, No. 3, pp. 627-640, Mar. 2008
10.5012/bkcs.2008.29.3.627
DFT Studies on Hydrolyses of Dimethylchlorothiophosphate
Young Hee Park  Oh-Seuk Lee  In Sun Koo  Kiyull Yang  Ikchoon Lee

Vol. 27, No. 11, pp. 1865-1868, Nov. 2006
10.5012/bkcs.2006.27.11.1865
Ion Core Structures in Anthracene Anion Tetramers
Jeong Hyun Kim  Nam Ki Lee  Sang Hak Lee  Sang Yun Han  Jae Kyu Song

Vol. 27, No. 9, pp. 1453-1455, Sep. 2006
10.5012/bkcs.2006.27.9.1453
Potential Energy Surfaces for Ligand Exchange Reactions of Square Planar Diamagnetic PtY2L2 Complexes:Hydrogen Bond (PtY2L2…L') versus Apical (Y2L2Pt…L') Interaction
Jong Keun Park  Bong Gon Kim
Vol. 27, No. 9, pp. 1405-1417, Sep. 2006
10.5012/bkcs.2006.27.9.1405
Synthesis, Characterization and Crystal Structure of (α-Aminopyridine-N)-(5,10,15,20-tetraphenylporphyrinato) Cadmium(II) Acetone Solvate
Pu Su Zhao  Fang Fang Jian  Lan Zhang
Vol. 27, No. 7, pp. 1053-1055, Jul. 2006
10.5012/bkcs.2006.27.7.1053
Potential Energy Curves and Geometrical Structure Variations for ([MX4]2- : M=Ni(II), Pd(II), Pt(II); X=Cl-, Br-) Dissociating into ([MX3]- + X-) : Ab Initio Study
Jong Keun Park  Bong Gon Kim  In Sun Koo
Vol. 26, No. 11, pp. 1795-1802, Nov. 2005
10.5012/bkcs.2005.26.11.1795

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949