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Results: 1-25/28
Authors:
Mora-Diez, N
Alvarez-Idaboy, JR
Boyd, RJ
Citation: N. Mora-diez et al., A quantum chemical and TST study of the OH hydrogen-abstraction reaction from substituted aldehydes: FCHO and ClCHO, J PHYS CH A, 105(39), 2001, pp. 9034-9039
Authors:
Boyd, SL
Boyd, RJ
Citation: Sl. Boyd et Rj. Boyd, Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines, J PHYS CH A, 105(29), 2001, pp. 7096-7105
Authors:
Knop, O
Rankin, KN
Boyd, RJ
Citation: O. Knop et al., Coming to grips with N-H center dot center dot center dot N bonds. 1. Distance relationships and electron density at the bond critical point, J PHYS CH A, 105(26), 2001, pp. 6552-6566
Authors:
Rankin, KN
Boyd, RJ
Citation: Kn. Rankin et Rj. Boyd, A density functional theory study of the dimers of HX (X = F, Cl, and Br), J COMPUT CH, 22(13), 2001, pp. 1590-1597
Authors:
Wetmore, SD
Boyd, RJ
Eriksson, LA
Citation: Sd. Wetmore et al., A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions, CHEM P LETT, 343(1-2), 2001, pp. 151-158
Authors:
Alvarez-Idaboy, JR
Mora-Diez, N
Boyd, RJ
Vivier-Bunge, A
Citation: Jr. Alvarez-idaboy et al., On the importance of prereactive complexes in molecule-radical reactions: Hydrogen abstraction from aldehydes by OH, J AM CHEM S, 123(9), 2001, pp. 2018-2024
Authors:
Rankin, KN
Gauld, JW
Boyd, RJ
Citation: Kn. Rankin et al., Hydrogen-bond mediated catalysis: The aminolysis of 6-chloropyrimidine as catalyzed by derivatives of uracil, J AM CHEM S, 123(9), 2001, pp. 2047-2052
Authors:
Ban, FQ
Gauld, JW
Boyd, RJ
Citation: Fq. Ban et al., Modeling the action of an antitumor drug: A density functional theory study of the mechanism of tirapazamine, J AM CHEM S, 123(30), 2001, pp. 7320-7325
Authors:
Mora-Diez, N
Boyd, RJ
Heard, GL
Citation: N. Mora-diez et al., Effects of alkyl substituents on the excited states of naphthalene: Semiempirical study, J PHYS CH A, 104(5), 2000, pp. 1020-1029
Authors:
Ban, FQ
Gauld, JW
Boyd, RJ
Citation: Fq. Ban et al., Theoretical studies of the radiation products of hydroxyproline, J PHYS CH A, 104(37), 2000, pp. 8583-8592
Authors:
Ban, FQ
Gauld, JW
Boyd, RJ
Citation: Fq. Ban et al., A density functional theory study of the radiation products of glycine, J PHYS CH A, 104(21), 2000, pp. 5080-5086
Authors:
Boyd, RJ
Citation: Rj. Boyd, The development of computational chemistry in Canada, REV COMP CH, 15, 2000, pp. 213-299
Authors:
Silanes, I
Ugalde, JM
Boyd, RJ
Citation: I. Silanes et al., Cusp conditions for non-Coulombic interactions, J MOL ST-TH, 527, 2000, pp. 27-33
Authors:
Hu, ZM
Boyd, RJ
Citation: Zm. Hu et Rj. Boyd, An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)(2)](-) and [Cl2Rh(CO)](-) as case studies, J CHEM PHYS, 113(21), 2000, pp. 9393-9401
Authors:
Worsnop, SK
Boyd, RJ
Elorza, JM
Sarasola, C
Ugalde, JM
Citation: Sk. Worsnop et al., Radial moments of the electron density: Gas phase results and the effects of solvation, J CHEM PHYS, 112(3), 2000, pp. 1113-1121
Authors:
Hu, ZM
Boyd, RJ
Citation: Zm. Hu et Rj. Boyd, Structure sensitivity and cluster size convergence for formate adsorption on copper surfaces: A DFT cluster model study, J CHEM PHYS, 112(21), 2000, pp. 9562-9568
Authors:
Wetmore, SD
Boyd, RJ
Eriksson, LA
Citation: Sd. Wetmore et al., Electron affinities and ionization potentials of nucleotide bases, CHEM P LETT, 322(1-2), 2000, pp. 129-135
Authors:
Rankin, KN
Gauld, JW
Boyd, RJ
Citation: Kn. Rankin et al., Catalysis mediated by hydrogen bonding: A computational study of the aminolysis of 6-chloropyrimidine, J AM CHEM S, 122(22), 2000, pp. 5384-5386
Authors:
Valderrama, E
Ugalde, JM
Boyd, RJ
Citation: E. Valderrama et al., Intracule and extracule densities: Historical perspectives and future prospects, MAT COM CHE, 2000, pp. 231-248
Authors:
Wetmore, SD
Boyd, RJ
Himo, F
Eriksson, LA
Citation: Sd. Wetmore et al., Reply to "Comment on effects of ionizing radiation on crystalline cytosinemonohydrate", J PHYS CH B, 103(15), 1999, pp. 3051-3052
Authors:
Boyd, SL
Boyd, RJ
Citation: Sl. Boyd et Rj. Boyd, Protonation and deprotonation effects on the chemistry of the third-row elements: Homolytic versus heterolytic cleavage, J PHYS CH A, 103(35), 1999, pp. 7087-7093
Authors:
Ban, FQ
Wetmore, SD
Boyd, RJ
Citation: Fq. Ban et al., A density-functional theory investigation of the radiation products of L-alpha-alanine, J PHYS CH A, 103(21), 1999, pp. 4303-4308
Authors:
Mercero, JM
Elorza, JM
Ugalde, JM
Boyd, RJ
Citation: Jm. Mercero et al., Electronic structures of the bound excited quartet states of the helium anion, PHYS REV A, 60(6), 1999, pp. 4375-4378
Authors:
Jackson, WT
Froelich, LL
Boyd, RJ
Schrementi, JP
Saussy, DL
Schultz, RM
Sawyer, JS
Sofia, MJ
Herron, DK
Goodson, T
Snyder, DW
Pechous, PA
Spaethe, SM
Roman, CR
Fleisch, JH
Citation: Wt. Jackson et al., Pharmacologic actions of the second-generation leukotriene B-4 receptor antagonist LY293111: In vitro studies, J PHARM EXP, 288(1), 1999, pp. 286-294
Authors:
Wetmore, SD
Boyd, RJ
Eriksson, LA
Laaksonen, A
Citation: Sd. Wetmore et al., A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory, J CHEM PHYS, 110(24), 1999, pp. 12059-12069