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Results: 1-10 |
Results: 10
Ab initio and DFT studies on structure and stability of aliphatic aldoximemolecules
Authors: Kolandaivel, P Senthilkumar, K
Citation: P. Kolandaivel et K. Senthilkumar, Ab initio and DFT studies on structure and stability of aliphatic aldoximemolecules, J MOL ST-TH, 535, 2001, pp. 61-70
Studies of chemical hardness and fukui function using the exact solution of the density functional theory
Authors: Senthilkumar, K Ramaswamy, M Kolandaivel, P
Citation: K. Senthilkumar et al., Studies of chemical hardness and fukui function using the exact solution of the density functional theory, INT J QUANT, 81(1), 2001, pp. 4-10
Molecular structure and conformational stability of allylisocyanate - post-Hartree-Fock and density functional theory studies
Authors: Kolandaivel, P Jayakumar, N
Citation: P. Kolandaivel et N. Jayakumar, Molecular structure and conformational stability of allylisocyanate - post-Hartree-Fock and density functional theory studies, J MOL ST-TH, 530(3), 2000, pp. 311-320
Structure and conformational stability of CH2CHCH2X (X = F, Cl and Br) molecules-post Hartree-Fock and density functional theory methods
Authors: Kolandaivel, P Jayakumar, N
Citation: P. Kolandaivel et N. Jayakumar, Structure and conformational stability of CH2CHCH2X (X = F, Cl and Br) molecules-post Hartree-Fock and density functional theory methods, J MOL ST-TH, 507, 2000, pp. 197-206
Studies of isomer stability using the maximum hardness principle (MHP)
Authors: Jayakumar, N Kolandaivel, P
Citation: N. Jayakumar et P. Kolandaivel, Studies of isomer stability using the maximum hardness principle (MHP), INT J QUANT, 76(5), 2000, pp. 648-655
Study of chemical bonding in H-2 and HF molecules: Wave function and density functional theory (DFT) parameters approach
Authors: Kolandaivel, P Suba, N Senthilkumar, K
Citation: P. Kolandaivel et al., Study of chemical bonding in H-2 and HF molecules: Wave function and density functional theory (DFT) parameters approach, INT J QUANT, 76(5), 2000, pp. 662-669
SiC2 revisited in a DFT light
Authors: Arulmozhiraja, S Kolandaivel, P Ohashi, O
Citation: S. Arulmozhiraja et al., SiC2 revisited in a DFT light, J PHYS CH A, 103(16), 1999, pp. 3073-3077
Vibrational studies of gel grown ferroelectric RbHC4H4O6 and SrC4H4O6.4H(2)O crystals
Authors: Selvasekarapandian, S Vivekanandan, K Kolandaivel, P
Citation: S. Selvasekarapandian et al., Vibrational studies of gel grown ferroelectric RbHC4H4O6 and SrC4H4O6.4H(2)O crystals, CRYST RES T, 34(7), 1999, pp. 873-880
Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules - ab initio and DFT studies
Authors: Kolandaivel, P Arulmozhiraja, S
Citation: P. Kolandaivel et S. Arulmozhiraja, Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules - ab initio and DFT studies, THEOCHEM, 488, 1999, pp. 113-123
Molecular structure and properties of some linear molecules - a study of post Hartree-Fock and density functional theory
Authors: Jayakumar, N Kolandaivel, P Kuze, N Sakasumi, T Ohashi, O
Citation: N. Jayakumar et al., Molecular structure and properties of some linear molecules - a study of post Hartree-Fock and density functional theory, THEOCHEM, 465(2-3), 1999, pp. 197-202
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