Russell J. Boyd, Ph.D. - Publications

Affiliations: 
Chemistry Dalhousie University, Halifax, Nova Scotia, Canada 
Website:
http://science.dal.ca/RESEARCH/Faculty%20With%20Named%20Chairs/Boyd,_Russell1.php

157 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Gatti C, Macetti G, Boyd RJ, Matta CF. An electron density source-function study of DNA base pairs in their neutral and ionized ground states. Journal of Computational Chemistry. PMID 29681131 DOI: 10.1002/jcc.25222  1
2016 Bushnell EAC, Boyd RJ. Identifying similarities and differences between analogous bisdithiolene and bisdiselenolene complexes: A computational study International Journal of Quantum Chemistry. 116: 369-376. DOI: 10.1002/qua.25044  0.64
2015 Li Z, Boyd RJ, Burnell DJ. Computational Examination of (4+3) versus (3+2) Cycloaddition in the Interception of Nazarov Reactions of Allenyl Vinyl Ketones by Dienes. The Journal of Organic Chemistry. PMID 26595587 DOI: 10.1021/acs.joc.5b02397  1
2015 Berryman VE, Boyd RJ, Johnson ER. Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin. Journal of Chemical Theory and Computation. 11: 3022-8. PMID 26575739 DOI: 10.1021/acs.jctc.5b00203  1
2015 Bushnell EA, Berryman VE, Gauld JW, Boyd RJ. The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions. Advances in Protein Chemistry and Structural Biology. 100: 153-85. PMID 26415844 DOI: 10.1016/bs.apcsb.2015.06.008  0.64
2015 MacDonald CA, Boyd RJ. Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35. Bioorganic & Medicinal Chemistry Letters. PMID 26091727 DOI: 10.1016/j.bmcl.2015.05.079  1
2015 LeBlanc LM, Boyd RJ, Burnell DJ. Density Functional Theory Study of BF3-Mediated Additions of Enols and [(Trimethylsilyl)oxy]alkenes to an Oxyallyl Cation: Homologous Mukaiyama Reactions. The Journal of Physical Chemistry. A. 119: 6714-22. PMID 26035071 DOI: 10.1021/acs.jpca.5b03003  1
2015 MacDonald CA, Boyd RJ. Molecular docking study of macrocycles as Fk506-binding protein inhibitors. Journal of Molecular Graphics & Modelling. 59: 117-22. PMID 25978804 DOI: 10.1016/j.jmgm.2015.04.009  1
2015 Lu S, Boyd RJ, Grindley TB. Role of fluoride in accelerating the reactions of dialkylstannylene acetals. The Journal of Organic Chemistry. 80: 2989-3002. PMID 25668481 DOI: 10.1021/jo502560q  1
2015 Bushnell EA, Boyd RJ. Assessment of several DFT functionals in calculation of the reduction potentials for Ni-, Pd-, and Pt-bis-ethylene-1,2-dithiolene and -diselenolene complexes. The Journal of Physical Chemistry. A. 119: 911-8. PMID 25584631 DOI: 10.1021/jp511350z  1
2015 Morgan TD, LeBlanc LM, Ardagh GH, Boyd RJ, Burnell DJ. Torquoselectivity in the Nazarov reactions of allenyl vinyl ketones. The Journal of Organic Chemistry. 80: 1042-51. PMID 25521250 DOI: 10.1021/jo502532a  1
2015 MacQuarrie S, Boyd RJ. Richard (Rick) Francis Langler Memorial Issue Australian Journal of Chemistry. 68: 349-350. DOI: 10.1071/CH14693  0.64
2015 MacDonald CA, Boyd RJ. Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile? Computational and Theoretical Chemistry. 1070: 48-54. DOI: 10.1016/j.comptc.2015.07.010  1
2015 Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R, Causá M, Cioslowski J, Contreras-Garcia J, Cooper DL, Coppens P, Gatti C, Grabowsky S, Lazzeretti P, Macchi P, Martín Pendás Á, et al. Six questions on topology in theoretical chemistry Computational and Theoretical Chemistry. 1053: 2-16. DOI: 10.1016/j.comptc.2014.09.028  0.64
2015 Albrecht L, Boyd RJ. Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde Computational and Theoretical Chemistry. 1053: 328-336. DOI: 10.1016/j.comptc.2014.08.022  1
2015 Bushnell EAC, Berryman VEJ, Gauld JW, Boyd RJ. The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions Advances in Protein Chemistry and Structural Biology. DOI: 10.1016/bs.apcsb.2015.06.008  1
2015 Morgan TDR, Lefort FM, Li Z, Marx VM, Boyd RJ, Burnell DJ. Interception of nazarov reactions of allenyl vinyl ketones with dienes: (3+2)- Versus (4+3)-cycloaddition and subsequent rearrangement European Journal of Organic Chemistry. 2015: 2952-2959. DOI: 10.1002/ejoc.201403618  0.64
2014 MacDonald CA, Bushnell EA, Gauld JW, Boyd RJ. The catalytic formation of leukotriene C4: a critical step in inflammatory processes. Physical Chemistry Chemical Physics : Pccp. 16: 16284-9. PMID 24974917 DOI: 10.1039/c4cp01984a  0.64
2014 Berryman VE, Baker MG, Boyd RJ. Effect of amino acid ligands on the structure of iron porphyrins and their ability to bind oxygen. The Journal of Physical Chemistry. A. 118: 4565-74. PMID 24937766 DOI: 10.1021/jp502541y  1
2014 Bushnell EA, Burns TD, Boyd RJ. The one-electron oxidation of a dithiolate molecule: the importance of chemical intuition. The Journal of Chemical Physics. 140: 18A519. PMID 24832327 DOI: 10.1063/1.4867537  0.64
2014 Albrecht L, Boyd RJ, Mó O, Yáñez M. Changing weak halogen bonds into strong ones through cooperativity with beryllium bonds. The Journal of Physical Chemistry. A. 118: 4205-13. PMID 24824460 DOI: 10.1021/jp503229u  1
2014 Bushnell EA, Burns TD, Boyd RJ. The one-electron reduction of dithiolate and diselenolate ligands. Physical Chemistry Chemical Physics : Pccp. 16: 10897-902. PMID 24763493 DOI: 10.1039/c4cp01105h  0.64
2014 Adams MR, Bushnell EAC, Bruce Grindley T, Boyd RJ. Organotin bond dissociation energies: An interesting challenge for contemporary computational methods Computational and Theoretical Chemistry. 1050: 7-14. DOI: 10.1016/j.comptc.2014.09.027  1
2013 Whittleton SR, Boyd RJ, Grindley TB. How do nucleophiles accelerate the reactions of dialkylstannylene acetals? The effects of adding fluoride to dialkoxydi-n-butylstannanes. The Journal of Physical Chemistry. A. 117: 12648-57. PMID 24160734 DOI: 10.1021/jp4094172  1
2013 Albrecht L, Chowdhury S, Boyd RJ. Hydrogen bond cooperativity in water hexamers: atomic energy perspective of local stabilities. The Journal of Physical Chemistry. A. 117: 10790-9. PMID 24067198 DOI: 10.1021/jp407371c  1
2013 Mó O, Lamsabhi AM, Yáñez M, Heverly-Coulson GS, Boyd RJ. Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges. Journal of Computational Chemistry. 34: 2537-47. PMID 24037744 DOI: 10.1002/jcc.23417  1
2013 Heverly-Coulson GS, Boyd RJ, Mó O, Yáñez M. Revealing unexpected mechanisms for nucleophilic attack on S-S and Se-Se bridges. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 3629-38. PMID 23361893 DOI: 10.1002/chem.201203328  1
2012 Albrecht L, Boyd RJ, Mó O, Yáñez M. Cooperativity between hydrogen bonds and beryllium bonds in (H2O)(n)BeX2 (n = 1-3, X = H, F) complexes. A new perspective. Physical Chemistry Chemical Physics : Pccp. 14: 14540-7. PMID 23014263 DOI: 10.1039/c2cp42534c  1
2012 Taylor A, Berryman VE, Boyd RJ. Self-assembling ADADA helices formed by hydrogen bonding. The Journal of Physical Chemistry. A. 116: 7965-75. PMID 22762734 DOI: 10.1021/jp304967u  1
2012 Albrecht L, Boyd RJ. Visualizing internal stabilization in weakly bound systems using atomic energies: hydrogen bonding in small water clusters. The Journal of Physical Chemistry. A. 116: 3946-51. PMID 22449223 DOI: 10.1021/jp301006g  1
2012 Heverly-Coulson GS, Boyd RJ. Mechanism of the reduction of an oxidized glutathione peroxidase mimic with thiols Journal of Chemical Theory and Computation. 8: 5052-5057. DOI: 10.1021/ct300622r  1
2012 Albrecht L, Hally D, Boyd RJ. Stabilizing effect of solvent and guest residue amino acids on a model alpha-helix peptide Computational and Theoretical Chemistry. 998: 80-86. DOI: 10.1016/j.comptc.2012.06.027  1
2012 Collins SP, Heverly-Coulson GS, Boyd RJ. Reaction of group 16 analogues of ethoxyquin with hydrogen peroxide: A computational study Computational and Theoretical Chemistry. 981: 68-72. DOI: 10.1016/j.comptc.2011.11.047  1
2011 Wu J, Albrecht L, Boyd RJ. Effect of counterions on the protonation state in a poly(G)-poly(C) radical cation. The Journal of Physical Chemistry. B. 115: 14885-90. PMID 22029377 DOI: 10.1021/jp2092863  1
2011 Bohórquez HJ, Boyd RJ, Matta CF. Molecular model with quantum mechanical bonding information. The Journal of Physical Chemistry. A. 115: 12991-7. PMID 21894893 DOI: 10.1021/jp204100z  1
2011 Boyd R. Selenium stories Nature Chemistry. 3: 570. PMID 21697880 DOI: 10.1038/nchem.1076  1
2011 Heverly-Coulson GS, Boyd RJ. Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds. The Journal of Physical Chemistry. A. 115: 4827-31. PMID 21491893 DOI: 10.1021/jp201455f  1
2011 Wu J, Walker VE, Boyd RJ. Theoretical study of polaron formation in poly(G)-poly(C) cations. The Journal of Physical Chemistry. B. 115: 3136-45. PMID 21384938 DOI: 10.1021/jp108818u  1
2011 Eizaguirre A, Mó O, Yáñez M, Boyd RJ. Effect of Sr2+ association on the tautomerization processes of uracil and its dithio- and diseleno-derivatives. Organic & Biomolecular Chemistry. 9: 423-31. PMID 21063629 DOI: 10.1039/c0ob00292e  1
2011 Wu J, Walker VEJ, Boyd RJ. Reply to the "comment on 'theoretical study of polaron formation in poly(G)-poly(C) cations'" Journal of Physical Chemistry B. 115: 8949-8950. DOI: 10.1021/jp202888v  1
2011 Wu J, Walker VEJ, Boyd RJ. A theoretical study of the structure and conductivity of polycytosineacetylene Chemical Physics Letters. 506: 243-247. DOI: 10.1016/j.cplett.2011.03.018  1
2010 Heverly-Coulson GS, Boyd RJ. Theoretical investigations on the reaction of monosubstituted tertiary-benzylamine selenols with hydrogen peroxide. The Journal of Physical Chemistry. A. 114: 10706-11. PMID 20836530 DOI: 10.1021/jp105651x  1
2010 Walker VE, Castillo N, Matta CF, Boyd RJ. The effect of multiplicity on the size of iron(II) and the structure of iron(II) porphyrins. The Journal of Physical Chemistry. A. 114: 10315-9. PMID 20722364 DOI: 10.1021/jp105842k  1
2010 Taylor A, Taylor J, Watson GW, Boyd RJ. Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level. The Journal of Physical Chemistry. B. 114: 9833-9. PMID 20614922 DOI: 10.1021/jp912013k  1
2010 Heverly-Coulson GS, Boyd RJ. Reduction of hydrogen peroxide by glutathione peroxidase mimics: reaction mechanism and energetics. The Journal of Physical Chemistry. A. 114: 1996-2000. PMID 20039711 DOI: 10.1021/jp910368u  1
2010 Cui P, Wu J, Zhang G, Boyd RJ. A simple representation of energy matrix elements in terms of symmetry-invariant bases. Journal of Computational Chemistry. 31: 492-6. PMID 19499543 DOI: 10.1002/jcc.21335  1
2010 Whittleton SR, Rolle AJ, Boyd RJ, Grindley TB. Kinetics and thermodynamics of the monomer-dimer equilibria of dialkoxydibutylstannanes Organometallics. 29: 6384-6392. DOI: 10.1021/om100752j  1
2010 Bohórquez HJ, Boyd RJ. A localized electrons detector for atomic and molecular systems Theoretical Chemistry Accounts. 127: 393-400. DOI: 10.1007/s00214-010-0727-5  1
2010 Bohórquez HJ, Matta CF, Boyd RJ. The localized electrons detector as an ab initio representation of molecular structures International Journal of Quantum Chemistry. 110: 2418-2425. DOI: 10.1002/qua.22662  1
2010 Pearson JK, Boyd RJ. Quantum Mechanical Approaches to Selenium Biochemistry Quantum Biochemistry. 585-603. DOI: 10.1002/9783527629213.ch20  1
2010 Bohórquez HJ, Cárdenas C, Matta CF, Boyd RJ, Patarroyo ME. Methods in Biocomputational Chemistry: A Lesson from the Amino Acids Quantum Biochemistry. 403-421. DOI: 10.1002/9783527629213.ch13  1
2009 Lapointe SM, Farrag S, Bohórquez HJ, Boyd RJ. QTAIM study of an alpha-helix hydrogen bond network. The Journal of Physical Chemistry. B. 113: 10957-64. PMID 19591510 DOI: 10.1021/jp903635h  1
2009 Whittleton SR, Boyd RJ, Grindley TB. Homolytic bond-dissociation enthalpies of tin bonds and tin-ligand bond strengths - A computational study1 Canadian Journal of Chemistry. 87: 974-983. DOI: 10.1139/V09-033  1
2009 Pearson JK, Gill PMW, Ugalde JM, Boyd RJ. Can correlation bring electrons closer together? Molecular Physics. 107: 1089-1093. DOI: 10.1080/00268970902740563  1
2009 Bohórquez HJ, Boyd RJ. Is the size of an atom determined by its ionization energy? Chemical Physics Letters. 480: 127-131. DOI: 10.1016/j.cplett.2009.08.034  1
2008 Taylor A, Boyd RJ. Characterization of the bond between hydrogen and the non-nuclear attractor in anionic water clusters. Physical Chemistry Chemical Physics : Pccp. 10: 6814-9. PMID 19015785 DOI: 10.1039/b811028j  1
2008 Bohórquez HJ, Boyd RJ. On the local representation of the electronic momentum operator in atomic systems. The Journal of Chemical Physics. 129: 024110. PMID 18624519 DOI: 10.1063/1.2953698  1
2008 Pearson JK, Boyd RJ. Effect of substituents on the GPx-like activity of ebselen: steric versus electronic. The Journal of Physical Chemistry. A. 112: 1013-7. PMID 18197644 DOI: 10.1021/jp076404w  1
2008 Castillo N, Robertson KN, Choi SC, Boyd RJ, Knop O. Bond length and the electron density at the bond critical point: X--X, Z--Z, and C--Z bonds (X = Li-F, Z = Na-Cl). Journal of Computational Chemistry. 29: 367-79. PMID 17607718 DOI: 10.1002/jcc.20795  1
2008 Lamsabhi M, Mó O, Yáñez M, Boyd RJ. Gas-phase interaction of calcium (Ca) with seleno derivatives of uracil Journal of Chemical Theory and Computation. 4: 1002-1011. DOI: 10.1021/ct800017j  1
2008 Newman SG, Taylor A, Boyd RJ. Factors controlling extremely strong AAA-DDD triply hydrogen-bonded complexes Chemical Physics Letters. 450: 210-213. DOI: 10.1016/j.cplett.2007.11.018  1
2007 Taylor A, Matta CF, Boyd RJ. The Hydrated Electron as a Pseudo-Atom in Cavity-Bound Water Clusters. Journal of Chemical Theory and Computation. 3: 1054-63. PMID 26627424 DOI: 10.1021/ct600334w  1
2007 Pearson JK, Boyd RJ. Density functional theory study of the reaction mechanism and energetics of the reduction of hydrogen peroxide by ebselen, ebselen diselenide, and ebselen selenol. The Journal of Physical Chemistry. A. 111: 3152-60. PMID 17407273 DOI: 10.1021/jp071499n  1
2007 Taylor A, Matta CF, Boyd RJ. The hydrated electron as a pseudo-atom in cavity-bound water clusters Journal of Chemical Theory and Computation. 3: 1054-1063. DOI: 10.1021/ct600334w  1
2007 Boyd SL, Boyd RJ. A density functional study of methanol clusters Journal of Chemical Theory and Computation. 3: 54-61. DOI: 10.1021/ct6002912  1
2007 Mothana B, Boyd RJ. A density functional theory study of the mechanism of the Paal-Knorr pyrrole synthesis Journal of Molecular Structure: Theochem. 811: 97-107. DOI: 10.1016/j.theochem.2006.11.034  1
2007 Viswanathan B, Barden CJ, Boyd RJ. A non-born-oppenheimer self-consistent field method Journal of Mathematical Chemistry. 42: 353-365. DOI: 10.1007/s10910-006-9105-x  1
2007 Liu N, Boyd RJ. Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity Theoretical Chemistry Accounts. 118: 573-578. DOI: 10.1007/s00214-007-0343-1  1
2007 Matta CF, Boyd RJ. An Introduction to the Quantum Theory of Atoms in Molecules The Quantum Theory of Atoms in Molecules: From Solid State to Dna and Drug Design. 1-34. DOI: 10.1002/9783527610709.ch1  1
2007 Matta CF, Boyd RJ. Preface The Quantum Theory of Atoms in Molecules: From Solid State to Dna and Drug Design. xix-xxv. DOI: 10.1002/9783527610709  1
2006 Castillo N, Boyd RJ. An Atoms in Molecules Study of the Halogen Resonance Effect. Journal of Chemical Theory and Computation. 2: 271-80. PMID 26626514 DOI: 10.1021/ct050238j  0.72
2006 Matta CF, Castillo N, Boyd RJ. Atomic contributions to bond dissociation energies in aliphatic hydrocarbons. The Journal of Chemical Physics. 125: 204103. PMID 17144686 DOI: 10.1063/1.2378720  1
2006 Liu N, Ban F, Boyd RJ. Modeling competitive reaction mechanisms of peroxynitrite oxidation of guanine. The Journal of Physical Chemistry. A. 110: 9908-14. PMID 16898693 DOI: 10.1021/jp061297b  1
2006 Pearson JK, Boyd RJ. Modeling the reduction of hydrogen peroxide by glutathione peroxidase mimics. The Journal of Physical Chemistry. A. 110: 8979-85. PMID 16836462 DOI: 10.1021/jp0615196  1
2006 Castillo N, Boyd RJ. Theoretical study of the thermolysis of beta-hydroxyl aldehydes. The Journal of Physical Chemistry. A. 110: 8710-8. PMID 16836432 DOI: 10.1021/jp060599a  1
2006 Whittleton SR, Boyd RJ, Grindley TB. Evaluation of effective core potentials and basis sets for the prediction of the geometries of alkyltin halides. The Journal of Physical Chemistry. A. 110: 5893-6. PMID 16640386 DOI: 10.1021/jp056996n  1
2006 Matta CF, Castillo N, Boyd RJ. Extended weak bonding interactions in DNA: pi-stacking (base-base), base-backbone, and backbone-backbone interactions. The Journal of Physical Chemistry. B. 110: 563-78. PMID 16471569 DOI: 10.1021/jp054986g  1
2006 Castillo N, Boyd RJ. An atoms in molecules study of the halogen resonance effect Journal of Chemical Theory and Computation. 2: 271-280. DOI: 10.1021/ct050238j  1
2005 Matta CF, Castillo N, Boyd RJ. Characterization of a closed-shell fluorine-fluorine bonding interaction in aromatic compounds on the basis of the electron density. The Journal of Physical Chemistry. A. 109: 3669-81. PMID 16839033 DOI: 10.1021/jp045044z  1
2005 Pearson JK, Ban F, Boyd RJ. An evaluation of various computational methods for the treatment of organoselenium compounds. The Journal of Physical Chemistry. A. 109: 10373-9. PMID 16833333 DOI: 10.1021/jp054185d  1
2005 Castillo N, Matta CF, Boyd RJ. Fluorine-fluorine spin-spin coupling constants in aromatic compounds: correlations with the delocalization index and with the internuclear separation. Journal of Chemical Information and Modeling. 45: 354-9. PMID 15807499 DOI: 10.1021/ci0497051  1
2005 Viswanathan B, Barden CJ, Ban F, Boyd RJ. Calibration of a computational scheme for solvation: Group I and II metal ions bound to water, formaldehyde and ammonia Molecular Physics. 103: 337-344. DOI: 10.1080/00268970512331317273  1
2005 Mothana B, Ban F, Boyd RJ, Thompson A, Hadden CE. The effect of electron-withdrawing groups on 15N and 13C chemical shifts: A density functional study on a series of pyrroles Molecular Physics. 103: 1113-1129. DOI: 10.1080/00268970412331333519  0.64
2005 Castillo N, Boyd RJ. The host-guest inclusion complex of p-chlorophenol inside α-cyclodextrin: An atoms in molecules study Chemical Physics Letters. 416: 70-74. DOI: 10.1016/j.cplett.2005.09.048  1
2005 Castillo N, Matta CF, Boyd RJ. The first example of a cage critical point in a single ring: A novel twisted α-helical ring topology Chemical Physics Letters. 409: 265-269. DOI: 10.1016/j.cplett.2005.04.088  1
2005 Castillo N, Boyd RJ. A theoretical study of the fluorine valence shell in methyl fluoride Chemical Physics Letters. 403: 47-54. DOI: 10.1016/j.cplett.2004.12.089  1
2005 Mothana B, Ban F, Boyd RJ. Validation of a computational scheme to study 15N and 13C nuclear shielding constants Chemical Physics Letters. 401: 7-12. DOI: 10.1016/j.cplett.2004.10.145  1
2004 Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/jp0489119  1
2003 Wu Z, Ban F, Boyd RJ. Modeling the reaction mechanisms of the amide hydrolysis in an N-(o-carboxybenzoyl)-L-amino acid. Journal of the American Chemical Society. 125: 6994-7000. PMID 12783553 DOI: 10.1021/ja021329i  1
2003 Wu Z, Ban F, Boyd RJ. Modeling the reaction mechanisms of the imide formation in an N-(o-carboxybenzoyl)-L-amino acid. Journal of the American Chemical Society. 125: 3642-8. PMID 12643727 DOI: 10.1021/ja020700z  1
2003 Rauk A, Boyd RJ, Boyd SL, Henry DJ, Radom L. Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds Canadian Journal of Chemistry. 81: 431-442. DOI: 10.1139/v02-206  1
2003 Knop O, Rankin KN, Boyd RJ. Coming to grips with N-H⋯N bonds. 2. Homocorrelations between parameters deriving from the electron density at the bond critical point Journal of Physical Chemistry A. 107: 272-284. DOI: 10.1021/jp022127b  1
2002 Ban F, Lundqvist MJ, Boyd RJ, Eriksson LA. Theoretical studies of the cross-linking mechanisms between cytosine and tyrosine. Journal of the American Chemical Society. 124: 2753-61. PMID 11890827 DOI: 10.1021/ja011528m  1
2002 Hu Z, Boyd RJ, Nakatsuji H. Molecular structures and excited states of CpM(CO)(2) (Cp = eta(5)-C(5)H(5); M = Rh, Ir) and [Cl(2)Rh(CO)(2)](-). Theoretical evidence for a competitive charge transfer mechanism. Journal of the American Chemical Society. 124: 2664-71. PMID 11890817 DOI: 10.1021/ja0108178  1
2002 Knop O, Rankin KN, Cameron TS, Boyd RJ. Crystal chemistry of tetraradial species. Part 10. Tilting at windmills: Conformations of the tetraphenyl species ZPh4 0, ±1 (Z = B, C, N)1 Canadian Journal of Chemistry. 80: 1351-1366. DOI: 10.1139/v02-171  1
2002 Rankin KN, Boyd RJ. A computational study of the isomerization of prolyl amides as catalyzed by intramolecular hydrogen bonding Journal of Physical Chemistry A. 106: 11168-11172. DOI: 10.1021/jp020846k  1
2002 Rankin KN, Gauld JW, Boyd RJ. Density functional study of the proline-catalyzed direct aldol reaction Journal of Physical Chemistry A. 106: 5155-5159. DOI: 10.1021/jp020079p  1
2002 Mora-Diez N, Boyd RJ. A computational study of the kinetics of the NO3 hydrogen-abstraction reaction from a series of aldehydes (XCHO: X = F, Cl, H, CH3) Journal of Physical Chemistry A. 106: 384-394. DOI: 10.1021/jp0125000  1
2002 Ban F, Rankin KN, Gauld JW, Boyd RJ. Recent applications of density functional theory calculations to biomolecules Theoretical Chemistry Accounts. 108: 1-11. DOI: 10.1007/s00214-002-0344-z  1
2001 Ban F, Gauld JW, Boyd RJ. Modeling the action of an antitumor drug: a density functional theory study of the mechanism of tirapazamine. Journal of the American Chemical Society. 123: 7320-5. PMID 11472160 DOI: 10.1021/ja010772a  0.64
2001 Rankin KN, Gauld JW, Boyd RJ. Hydrogen-bond mediated catalysis: the aminolysis of 6-chloropyrimidine as catalyzed by derivatives of uracil. Journal of the American Chemical Society. 123: 2047-52. PMID 11456828 DOI: 10.1021/ja0038373  1
2001 Alvarez-Idaboy JR, Mora-Diez N, Boyd RJ, Vivier-Bunge A. On the importance of prereactive complexes in molecule-radical reactions: hydrogen abstraction from aldehydes by OH. Journal of the American Chemical Society. 123: 2018-24. PMID 11456824 DOI: 10.1021/ja003372g  1
2001 Boyd SL, Boyd RJ. Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines Journal of Physical Chemistry A. 105: 7096-7105. DOI: 10.1021/jp0108115  1
2001 Knop O, Rankin KN, Boyd RJ. Coming to grips with N-H⋯N bonds. 1. Distance relationships and electron density at the bond critical point Journal of Physical Chemistry A. 105: 6552-6566. DOI: 10.1021/jp0106348  1
2001 Wetmore SD, Boyd RJ, Eriksson LA. A theoretical study of 5-halouracils: Electron affinities, ionization potentials and dissociation of the related anions Chemical Physics Letters. 343: 151-158. DOI: 10.1016/S0009-2614(01)00652-2  1
2001 Rankin KN, Boyd RJ. A density functional theory study of the dimers of HX (X = F, Cl, and Br) Journal of Computational Chemistry. 22: 1590-1597. DOI: 10.1002/jcc.1112  1
2001 Wetmore SD, Eriksson A, Boyd RJ. A multi-component model for radiation damage to DNA from its constituents Theoretical and Computational Chemistry. 9: 409-466.  1
2001 Mora-Diez N, Raül Aivarez-Idaboy J, Boyd RJ. A Quantum Chemical and TST Study of the OH Hydrogen-Abstraction Reaction from Substituted Aldehydes: FCHO and C1CHO Journal of Physical Chemistry A. 105: 9034-9039.  1
2000 Zhenming H, Boyd RJ. Structure sensitivity and cluster size convergence for formate adsorption on copper surfaces: a DFT cluster model study Journal of Chemical Physics. 112: 9562-9568. DOI: 10.1063/1.481573  1
2000 Rankin KN, Gauld JW, Boyd RJ. Catalysis mediated by hydrogen bonding: A computational study of the aminolysis of 6-chloropyrimidine Journal of the American Chemical Society. 122: 5384-5386. DOI: 10.1021/ja000628+  1
2000 Silanes I, Ugalde JM, Boyd RJ. Cusp conditions for non-Coulombic interactions Journal of Molecular Structure: Theochem. 527: 27-33. DOI: 10.1016/S0166-1280(00)00475-9  0.64
2000 Hu Z, Boyd RJ. An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)2]- and [Cl2Rh(CO)]- as case studies Journal of Chemical Physics. 113: 9393-9401.  1
2000 Boyd RJ. The development of computational chemistry in Canada Reviews in Computational Chemistry. 15: 213-299.  1
2000 Ban F, Gauld JW, Boyd RJ. Theoretical studies of the radiation products of hydroxyproline Journal of Physical Chemistry A. 104: 8583-8592.  1
2000 Ban F, Gauld JW, Boyd RJ. A density functional theory study of the radiation products of glycine Journal of Physical Chemistry A. 104: 5080-5086.  1
2000 Wetmore SD, Boyd RJ, Eriksson LA. Electron affinities and ionization potentials of nucleotide bases Chemical Physics Letters. 322: 129-135.  1
2000 Mora-Diez N, Boyd RJ, Heard GL. Effects of alkyl substituents on the excited states of naphthalene: Semiempirical study Journal of Physical Chemistry A. 104: 1020-1029.  1
2000 Worsnop SK, Boyd RJ, Elorza JM, Sarasola C, Ugalde JM. Radial moments of the electron density: Gas phase results and the effects of solvation Journal of Chemical Physics. 112: 1113-1121.  1
1999 Mercero JM, Elorza JM, Ugalde JM, Boyd RJ. Electronic structures of the bound excited quartet states of the helium anion Physical Review a - Atomic, Molecular, and Optical Physics. 60: 4375-4378.  1
1999 Ban F, Wetmore SD, Boyd RJ. A Density-Functional Theory Investigation of the Radiation Products of L-α-Alanine Journal of Physical Chemistry A. 103: 4303-4308.  1
1999 Boyd SL, Boyd RJ. Protonation and Deprotonation Effects on the Chemistry of the Third-Row Elements: Homolytic versus Heterolytic Cleavage Journal of Physical Chemistry A. 103: 7087-7093.  1
1999 Wetmore SD, Boyd RJ, Eriksson LA, Laaksonen A. A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory Journal of Chemical Physics. 110: 12059-12069.  1
1999 Fradera X, Sarasola C, Ugalde JM, Boyd RJ. The topological features of the intracule density of the uniform electron gas Chemical Physics Letters. 304: 393-398.  1
1998 Wetmore SD, Eriksson LA, Boyd RJ. The calculation of accurate 17O hyperfine coupling constants in the hydroxyl radical: A difficult problem for current quantum chemical methods Journal of Chemical Physics. 109: 9451-9462. DOI: 10.1063/1.477607  1
1998 Wetmore SD, Boyd RJ, Eriksson LA. Theoretical investigation of adenine radicals generated in irradiated DNA components Journal of Physical Chemistry B. 102: 10602-10614.  1
1998 Eriksson LA, Jansson CM, Arnold DR, Boyd RJ. Cleavage of neutral alkenes and alkene radical cations; hybrid Hartree- Fock/density functional theory results Canadian Journal of Chemistry. 76: 1817-1826.  1
1998 Wetmore SD, Boyd RJ, Eriksson LA. Comparison of experimental and calculated hyperfine coupling constants. Which radicals are formed in irradiated guanine? Journal of Physical Chemistry B. 102: 9332-9343.  1
1998 Wetmore SD, Boyd RJ, Eriksson LA. A comprehensive study of sugar radicals in irradiated DNA Journal of Physical Chemistry B. 102: 7674-7686.  1
1998 Wetmore SD, Himo F, Boyd RJ, Eriksson LA. Effects of ionizing radiation on crystalline cytosine monohydrate Journal of Physical Chemistry B. 102: 7484-7491.  1
1998 Svishchev IM, Boyd RJ. Van der Waals complexes of water with oxygen and nitrogen: Infrared spectra and atmospheric implications Journal of Physical Chemistry A. 102: 7294-7296.  1
1998 Boyd RJ, Burford N, Macdonald CLB. Ab Initio studies of the contrasting butadiene cheletropic and Diels-Alder cycloaddition reactivities observed for "carbenic" phosphorus (phosphenium) and arsenic (arsenium) cations Organometallics. 17: 4014-4029.  1
1998 Wetmore SD, Boyd RJ, Eriksson LA. Radiation products of thymine, 1-methylthymine, and uracil investigated by density functional theory Journal of Physical Chemistry B. 102: 5369-5377.  1
1998 Worsnop SK, Boyd RJ, Sarasola C, Ugalde JM. A spin-density polarization index Journal of Chemical Physics. 108: 2824-2830.  1
1997 Boyd SL, Boyd RJ. Theoretical study of the effects of protonation and deprotonation on bond dissociation energies of second-row elements: Comparison with first-row elements Journal of the American Chemical Society. 119: 4214-4219. DOI: 10.1021/ja9619770  1
1997 Worsnop SK, Wang J, Boyd RJ. An orbital-based density difference index for the comparison of electron density distributions Journal of Chemical Physics. 107: 6693-6698.  1
1997 Kong J, Boyd RJ. The convergence of basis set contractions: A case study of the molecular hyperfine structure of 14NH2 Journal of Chemical Physics. 107: 6270-6274.  1
1997 Heard GL, Boyd RJ. Density functional theory studies of the quadrupole moments of benzene and naphthalene Chemical Physics Letters. 277: 252-256.  1
1997 Heard GL, Boyd RJ. Calculation of quadrupole moments of polycyclic aromatic hydrocarbons: Applications to chromatography Journal of Physical Chemistry A. 101: 5374-5377.  1
1997 Wetmore SD, Boyd RJ, Eriksson LA. Density functional theory investigation of hyperfine coupling constants in peroxyl radicals Journal of Chemical Physics. 106: 7738-7748.  1
1996 Kong J, Boyd RJ. The 2∑+ states of HBeO, HMgO, and HCaO Journal of Chemical Physics. 104: 4055-4060.  1
1996 Martell JM, Tee JB, Boyd RJ. Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C2HnF6-n, n = 1-6 Canadian Journal of Chemistry. 74: 786-800.  1
1996 Wang J, Boyd RJ. A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling Journal of Chemical Physics. 104: 7261-7269.  1
1996 Wang J, Johnson BG, Boyd RJ. Electron densities of several small molecules as calculated from density functional theory Journal of Physical Chemistry. 100: 6317-6324.  1
1996 Wang J, Boyd RJ. Tautomeric equilibria of hydroxypyridines in different solvents: An ab initio study Journal of Physical Chemistry. 100: 16141-16146.  1
1996 Wang J, Boyd RJ. A theoretical study of proton transfers in aqueous para-, ortho-hydroxypyridine and para-, ortho-hydroxyquinoline Chemical Physics Letters. 259: 647-653.  1
1996 Lam M, Boyd RJ, Kreuzer HJ. Mechanism of C2H4 dehydrogenation to C2H2 on the Ni(111) surface Chemical Physics Letters. 253: 129-134.  1
1996 Korkin AA, Balkova A, Bartlett RJ, Boyd RJ, Von Rague Schleyer P. The 28-electron tetraatomic molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for computational and experimental chemistry Journal of Physical Chemistry. 100: 5702-5714.  1
1996 Wang J, Eriksson LA, Johnson BG, Boyd RJ. Electron densities of homonuclear diatomic molecules as calculated from density functional theory Journal of Physical Chemistry. 100: 5274-5280.  1
1996 Komorowski L, Boyd SL, Boyd RJ. Electronegativity and hardness of disjoint and transferable molecular fragments Journal of Physical Chemistry. 100: 3448-3453.  1
1995 Li R, Farmer PS, Wang J, Boyd RJ, Cameron TS, Quilliam MA, Walter JA, Howlett SE. Molecular geometries of dibenzothiazepinone and dibenzoxazepinone calcium antagonists. Drug Design and Discovery. 12: 337-58. PMID 9040993  1
1995 Wang J, Laaksonen A, Eriksson LA, Boyd RJ. Internal motion and the tunneling rates of CH4 + and CD4 + The Journal of Chemical Physics. 103: 8166-8173.  1
1995 Martell JM, Boyd RJ. Ab initio studies of reactions of hydroxyl radicals with fluorinated ethanes Journal of Physical Chemistry. 99: 13402-13411.  1
1995 Kong J, Boyd RJ, Eriksson LA. Re-examination of the hyperfine structure of 14NH2 The Journal of Chemical Physics. 102: 3674-3678.  1
1995 Martell JM, Mehta AK, Pacey PD, Boyd RJ. Properties of transition species in the reaction of hydroxyl with ethane from ab initio calculations and fits to experimental data Journal of Physical Chemistry. 99: 8661-8668.  1
1995 Shi Z, Wang J, Boyd RJ. Structure of PLi4 and its comparison with SiLi4, CLi4, and Li4: The importance of Li-Li interactions Journal of Physical Chemistry. 99: 4941-4946.  1
1995 Kong J, Boyd RJ. CaOH has a second linear structure HCaO The Journal of Chemical Physics. 103: 10070-10073.  1
1995 Martell JM, Boyd RJ, Eriksson LA. Hyperfine structures of the series C2HnF5-n, n = 0-5: A density functional theory study Journal of Physical Chemistry. 99: 623-629.  1
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