AAAAAA
Results: 1-25/29
Authors:
Chandra, AK
Uchimaru, T
Sugie, M
Citation: Ak. Chandra et al., Kinetics of hydrogen abstraction reactions of CF3CHO, CF2ClCHO, CFCl2CHO and CCl3CHO with OH radicals: An ab initio study, PHYS CHEM P, 3(18), 2001, pp. 3961-3966
Authors:
Uchimaru, T
Chandra, AK
Kawahara, S
Matsumura, K
Tsuzuki, S
Mikami, M
Citation: T. Uchimaru et al., Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N--CH2, and HO-CH2: Hardness profiles, J PHYS CH A, 105(8), 2001, pp. 1343-1353
Authors:
Nguyen, MT
Chandra, AK
Uchimaru, T
Sakai, S
Citation: Mt. Nguyen et al., Comment on the electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene, J PHYS CH A, 105(48), 2001, pp. 10943-10945
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, Hardness profile: A critical study, J PHYS CH A, 105(14), 2001, pp. 3578-3582
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, RU-action of OH radical with mono-, di-, and trichloroacetaldehyde: An ab initio study, J COMPUT CH, 22(13), 2001, pp. 1509-1521
Authors:
Korchowiec, J
Chandra, AK
Uchimaru, T
Citation: J. Korchowiec et al., Importance of charge-transfer effects in regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes, J MOL ST-TH, 572, 2001, pp. 193-202
Authors:
Nguyen, LT
De Proft, F
Chandra, AK
Uchimaru, T
Nguyen, MT
Geerlings, P
Citation: Lt. Nguyen et al., Nitrous oxide as a 1,3-dipole: A theoretical study of its cycloaddition mechanism, J ORG CHEM, 66(18), 2001, pp. 6096-6103
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, The C-H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study, CHEM P LETT, 334(1-3), 2001, pp. 200-206
Authors:
Bruyneel, C
Chandra, AK
Uchimaru, T
Zeegers-Huyskens, T
Citation: C. Bruyneel et al., Theoretical and experimental study of the vibrational spectrum of N-acetyl-L-alanine, SPECT ACT A, 56(3), 2000, pp. 591-602
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, A DFT study on the C-H bond dissociation enthalpies of haloalkanes: Correlation between the bond dissociation enthalpies and activation energies for hydrogen abstraction, J PHYS CH A, 104(40), 2000, pp. 9244-9249
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, Kinetics of hydrogen abstraction from chloromethanes by the hydroxyl radical: A computational study, J PHYS CH A, 104(37), 2000, pp. 8535-8539
Authors:
Chandra, AK
Citation: Ak. Chandra, Asynchronous behaviour in some three-atom linear concerted radical-exchange reactions, I J CHEM A, 39(1-3), 2000, pp. 291-299
Authors:
Chandra, AK
Nguyen, MT
Zeegers-Huyskens, T
Citation: Ak. Chandra et al., Density functional calculations on simple carbonyl bases: protonation and hydrogen bond formation with water, CHEM PHYS, 255(2-3), 2000, pp. 149-163
Authors:
Chandra, AK
Uchimaru, T
Sugie, M
Citation: Ak. Chandra et al., Kinetics of the hydrogen abstraction reactions of 1,1-and 1,2-difluoroethane with hydroxyl radical: An ab initio study, J COMPUT CH, 21(14), 2000, pp. 1305-1318
Authors:
Chandra, AK
Nguyen, MT
Uchimaru, T
Zeegers-Huyskens, T
Citation: Ak. Chandra et al., DFT study of the interaction between guanine and water, J MOL STRUC, 555, 2000, pp. 61-66
Authors:
Chandra, AK
Nguyen, MT
Zeegers-Huyskens, T
Citation: Ak. Chandra et al., Theoretical study of the protonation and deprotonation of cytosine. Implications for the interaction of cytosine with water, J MOL STRUC, 519, 2000, pp. 1-11
Authors:
Chandra, AK
Uchimaru, T
Sugie, M
Sekiya, A
Citation: Ak. Chandra et al., Correlation between hardness and activation energies for reactions of OH radical with halomethanes, CHEM P LETT, 318(1-3), 2000, pp. 69-74
Authors:
Chandra, AK
Uchimaru, T
Citation: Ak. Chandra et T. Uchimaru, An ab initio investigation of the reactions of 1,1-and 1,2-dichloroethane with hydroxyl radical, J PHYS CH A, 103(50), 1999, pp. 10874-10883
Authors:
Chandra, AK
Nguyen, MT
Uchimaru, T
Zeegers-Huyskens, T
Citation: Ak. Chandra et al., Protonation and deprotonation enthalpies of guanine and adenine and implications for the structure and energy of their complexes with water: Comparison with uracil, thymine, and cytosine, J PHYS CH A, 103(44), 1999, pp. 8853-8860
Authors:
Le, TN
Nguyen, LT
Chandra, AK
De Proft, F
Geerlings, P
Nguyen, MT
Citation: Tn. Le et al., 1,3-dipolar cycloadditions of thionitroso compounds (R-N=S): a density functional theory study, J CHEM S P2, (6), 1999, pp. 1249-1255
Authors:
Chandra, AK
Uchimaru, T
Nguyen, MT
Citation: Ak. Chandra et al., Regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes: a theoretical study, J CHEM S P2, (10), 1999, pp. 2117-2121
Authors:
Chandra, AK
Citation: Ak. Chandra, Should bond-formation lag behind bond-cleavage in radical-exchange reactions?, P I A S-CH, 111(4), 1999, pp. 589-600
Authors:
Sengupta, D
Chandra, AK
Citation: D. Sengupta et Ak. Chandra, Structure and stability of Li2F, J MOL ST-TH, 492, 1999, pp. 29-33
Authors:
Nguyen, MT
Chandra, AK
Sakai, S
Morokuma, K
Citation: Mt. Nguyen et al., Another look at the mechanism of the concerted 1,3-dipolar cycloaddition of fulminic acid to acetylene, J ORG CHEM, 64(1), 1999, pp. 65-69
Authors:
Czarnik-Matusewicz, B
Chandra, AK
Nguyen, MT
Zeegers-Huyskens, T
Citation: B. Czarnik-matusewicz et al., Theoretical and experimental (400-10000 cm(-1)) study of the vibrational spectrum of pentachlorophenol, J MOL SPECT, 195(2), 1999, pp. 308-316