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Results: 1-25 | 26-44
Results: 1-25/44
Kinetics of hydrogen abstraction reactions of CF3CHO, CF2ClCHO, CFCl2CHO and CCl3CHO with OH radicals: An ab initio study
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
Dinucleotide hydrolysis promoted by dinuclear Zn complexes - The effect ofthe distance between Zn ions in the complexes on the hydrolysis rate
Authors: Kawahara, S Uchimaru, T
Citation: S. Kawahara et T. Uchimaru, Dinucleotide hydrolysis promoted by dinuclear Zn complexes - The effect ofthe distance between Zn ions in the complexes on the hydrolysis rate, EUR J INORG, (9), 2001, pp. 2437-2442
Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N--CH2, and HO-CH2: Hardness profiles
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
Comment on the electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene
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
Theoretical study of the hydrogen bond energy of base pairs formed betweensubstituted 1-methylcytosine derivatives and 9-methylguanine
Authors: Kawahara, S Kobori, A Sekine, M Taira, K Uchimaru, T
Citation: S. Kawahara et al., Theoretical study of the hydrogen bond energy of base pairs formed betweensubstituted 1-methylcytosine derivatives and 9-methylguanine, J PHYS CH A, 105(46), 2001, pp. 10596-10601
The origin of the cation/pi interaction: The significant importance of theinduction in Li+ and Na+ complexes
Authors: Tsuzuki, S Yoshida, M Uchimaru, T Mikami, M
Citation: S. Tsuzuki et al., The origin of the cation/pi interaction: The significant importance of theinduction in Li+ and Na+ complexes, J PHYS CH A, 105(4), 2001, pp. 769-773
Ab initio evaluation of the substitution effect of the hydrogen bond energy of the Watson-Crick type base pair between 1-methyluracil and substituted9-methyladenine derivatives
Authors: Kawahara, S Uchimaru, T Taira, K Sekine, M
Citation: S. Kawahara et al., Ab initio evaluation of the substitution effect of the hydrogen bond energy of the Watson-Crick type base pair between 1-methyluracil and substituted9-methyladenine derivatives, J PHYS CH A, 105(15), 2001, pp. 3894-3898
Hardness profile: A critical study
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
Change in fluorescence spectra depending on the arrangement of the chromophores in multistep fluorescence resonance energy transfer
Authors: Kawahara, S Uchimaru, T
Citation: S. Kawahara et T. Uchimaru, Change in fluorescence spectra depending on the arrangement of the chromophores in multistep fluorescence resonance energy transfer, J CHEM R-S, (2), 2001, pp. 46-47
Electron correlation and basis set effects on strong hydrogen bond behavior: a case study of the hydrogen difluoride anion
Authors: Kawahara, S Uchimaru, T Taira, K
Citation: S. Kawahara et al., Electron correlation and basis set effects on strong hydrogen bond behavior: a case study of the hydrogen difluoride anion, CHEM PHYS, 273(2-3), 2001, pp. 207-216
RU-action of OH radical with mono-, di-, and trichloroacetaldehyde: An ab initio study
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
Importance of charge-transfer effects in regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes
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
Nitrous oxide as a 1,3-dipole: A theoretical study of its cycloaddition mechanism
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
The C-H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study
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
Basis set effect on hydrogen bond stabilization energy estimation of the Watson-Crick type nucleic acid base pairs using medium-size basis sets: single point MP2 evaluations at the HF optimized structures
Authors: Kawahara, S Uchimaru, T
Citation: S. Kawahara et T. Uchimaru, Basis set effect on hydrogen bond stabilization energy estimation of the Watson-Crick type nucleic acid base pairs using medium-size basis sets: single point MP2 evaluations at the HF optimized structures, PHYS CHEM P, 2(13), 2000, pp. 2869-2872
Theoretical and experimental study of the vibrational spectrum of N-acetyl-L-alanine
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
A DFT study on the C-H bond dissociation enthalpies of haloalkanes: Correlation between the bond dissociation enthalpies and activation energies for hydrogen abstraction
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
Kinetics of hydrogen abstraction from chloromethanes by the hydroxyl radical: A computational study
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
One-pot preparation of o-xylylene diamine and its related amines
Authors: Kawahara, S Uchimaru, T
Citation: S. Kawahara et T. Uchimaru, One-pot preparation of o-xylylene diamine and its related amines, Z NATURFO B, 55(10), 2000, pp. 985-987
An ab initio study on the hydrogen bond energies of nucleic acid basepairs: Adenine-uracil Watson-Crick and guanine-uracil wobble basepairs
Authors: Kawahara, S Uchimaru, T
Citation: S. Kawahara et T. Uchimaru, An ab initio study on the hydrogen bond energies of nucleic acid basepairs: Adenine-uracil Watson-Crick and guanine-uracil wobble basepairs, HETEROCYCLE, 52(3), 2000, pp. 1047
Kinetics of the hydrogen abstraction reactions of 1,1-and 1,2-difluoroethane with hydroxyl radical: An ab initio study
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
The hydrogen bond energy on mismatched base pair formation between uracil derivatives and guanine in the gas phase and in the aqueous phase
Authors: Kawahara, SI Uchimaru, T Sekine, M
Citation: Si. Kawahara et al., The hydrogen bond energy on mismatched base pair formation between uracil derivatives and guanine in the gas phase and in the aqueous phase, J MOL ST-TH, 530(1-2), 2000, pp. 109-117
DFT study of the interaction between guanine and water
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
New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems: Application to water dimer system
Authors: Korchowiec, J Uchimaru, T
Citation: J. Korchowiec et T. Uchimaru, New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems: Application to water dimer system, J CHEM PHYS, 112(4), 2000, pp. 1623-1633
Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations
Authors: Tsuzuki, S Uchimaru, T Matsumura, K Mikami, M Tanabe, K
Citation: S. Tsuzuki et al., Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations, CHEM P LETT, 319(5-6), 2000, pp. 547-554
Risultati: 1-25 | 26-44