| Year |
Citation |
Score |
| 2019 |
Zaky M, Li Z, Morgan T, LeFort FM, Boyd RJ, Burnell DJ. Lewis Acid-mediated Cyclization of Allenyl Aryl Ketones. The Journal of Organic Chemistry. PMID 31553185 DOI: 10.1021/Acs.Joc.9B01900 |
0.42 |
|
| 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 |
0.768 |
|
| 2017 |
Li Z, Burnell DJ, Boyd RJ. Computational Study of Engineered Cytochrome P450-Catalyzed C-H Amination: the Origin of the Regio- and Stereoselectivity. The Journal of Physical Chemistry. B. PMID 29131622 DOI: 10.1021/Acs.Jpcb.7B10256 |
0.453 |
|
| 2017 |
Bushnell EAC, Adams MR, Boyd RJ. A computational investigation into the redox chemistry of Mo- and W-tris(diselenolene) complexes Structural Chemistry. 28: 1173-1180. DOI: 10.1007/S11224-017-0926-Y |
0.301 |
|
| 2016 |
Li Z, Xia M, Boyd RJ. Theoretical study on the mechanism of iridium-catalyzed γ-functionalization of primary alkyl C–H bonds Canadian Journal of Chemistry. 94: 1028-1037. DOI: 10.1139/Cjc-2016-0287 |
0.425 |
|
| 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 |
0.407 |
|
| 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 |
0.422 |
|
| 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 |
0.615 |
|
| 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 |
0.45 |
|
| 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 |
0.474 |
|
| 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 |
0.49 |
|
| 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 |
0.402 |
|
| 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 |
0.444 |
|
| 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 |
0.401 |
|
| 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 |
0.487 |
|
| 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 |
0.67 |
|
| 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 |
0.418 |
|
| 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 |
0.448 |
|
| 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 |
0.793 |
|
| 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 |
0.525 |
|
| 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 |
0.593 |
|
| 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 |
0.589 |
|
| 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: 5052-7. PMID 26593195 DOI: 10.1021/Ct300622R |
0.434 |
|
| 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 |
0.644 |
|
| 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 |
0.506 |
|
| 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 |
0.488 |
|
| 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 |
0.443 |
|
| 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 |
0.432 |
|
| 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 |
0.465 |
|
| 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 |
0.805 |
|
| 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 |
0.457 |
|
| 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 |
0.439 |
|
| 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 |
0.565 |
|
| 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 |
0.404 |
|
| 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 |
0.533 |
|
| 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 |
0.708 |
|
| 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 |
0.457 |
|
| 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 |
0.476 |
|
| 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 |
0.767 |
|
| 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 |
0.812 |
|
| 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 |
0.801 |
|
| 2010 |
MARTELL JM, BOYD RJ, SHI Z. ChemInform Abstract: Effects of Electron Correlation on the Series C2HnF6-n (n = 0-6): Geometries, Total Energies, and C-C and C-H Bond Dissociation Energies. Cheminform. 24: no-no. DOI: 10.1002/chin.199346040 |
0.597 |
|
| 2010 |
Pearson JK, Boyd RJ. Quantum Mechanical Approaches to Selenium Biochemistry Quantum Biochemistry. 585-603. DOI: 10.1002/9783527629213.ch20 |
0.499 |
|
| 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 |
0.617 |
|
| 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 |
0.798 |
|
| 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 |
0.792 |
|
| 2009 |
Pearson JK, Gill PMW, Ugalde JM, Boyd RJ. Can correlation bring electrons closer together? Molecular Physics. 107: 1089-1093. DOI: 10.1080/00268970902740563 |
0.707 |
|
| 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 |
0.791 |
|
| 2008 |
Lamsabhi AM, Mó O, Yáñez M, Boyd RJ. Gas-Phase Interaction of Calcium (Ca(2+)) with Seleno Derivatives of Uracil. Journal of Chemical Theory and Computation. 4: 1002-11. PMID 26621240 DOI: 10.1021/Ct800017J |
0.417 |
|
| 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 |
0.516 |
|
| 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 |
0.801 |
|
| 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 |
0.646 |
|
| 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 |
0.483 |
|
| 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 |
0.517 |
|
| 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 |
0.726 |
|
| 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 |
0.688 |
|
| 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 |
0.675 |
|
| 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 |
0.459 |
|
| 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 |
0.322 |
|
| 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 |
0.66 |
|
| 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 |
0.567 |
|
| 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 |
0.403 |
|
| 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 |
0.732 |
|
| 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 |
0.614 |
|
| 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 |
0.626 |
|
| 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 |
0.418 |
|
| 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 |
0.794 |
|
| 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 |
0.729 |
|
| 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 |
0.719 |
|
| 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 |
0.698 |
|
| 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 |
0.667 |
|
| 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 |
0.584 |
|
| 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 |
0.624 |
|
| 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 |
0.673 |
|
| 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 |
0.371 |
|
| 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 |
0.631 |
|
| 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 |
0.519 |
|
| 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 |
0.601 |
|
| 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 |
0.588 |
|
| 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 |
0.314 |
|
| 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 |
0.347 |
|
| 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 |
0.698 |
|
| 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 |
0.322 |
|
| 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 |
0.321 |
|
| 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 |
0.413 |
|
| 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 |
0.338 |
|
| 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 |
0.723 |
|
| 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 |
0.647 |
|
| 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 |
0.617 |
|
| 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 |
0.425 |
|
| 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 |
0.726 |
|
| 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. DOI: 10.1021/Jp011472I |
0.73 |
|
| 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 |
0.456 |
|
| 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 |
0.34 |
|
| 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 |
0.399 |
|
| 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. DOI: 10.1063/1.480666 |
0.612 |
|
| 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. DOI: 10.1063/1.1321294 |
0.359 |
|
| 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. DOI: 10.1021/Jp993844H |
0.566 |
|
| 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. DOI: 10.1021/Jp993228L |
0.698 |
|
| 2000 |
Ban F, Gauld JW, Boyd RJ. Theoretical studies of the radiation products of hydroxyproline Journal of Physical Chemistry A. 104: 8583-8592. DOI: 10.1021/Jp001692G |
0.646 |
|
| 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+ |
0.413 |
|
| 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 |
0.57 |
|
| 2000 |
Wetmore SD, Boyd RJ, Eriksson LA. Electron affinities and ionization potentials of nucleotide bases Chemical Physics Letters. 322: 129-135. DOI: 10.1016/S0009-2614(00)00391-2 |
0.403 |
|
| 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. DOI: 10.1103/Physreva.60.4375 |
0.537 |
|
| 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. DOI: 10.1063/1.479141 |
0.547 |
|
| 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. DOI: 10.1021/Jp991096Q |
0.337 |
|
| 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. DOI: 10.1021/Jp990257N |
0.598 |
|
| 1999 |
Wetmore SD, Boyd RJ, Himo F, Eriksson LA. Reply to “Comment on Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate” The Journal of Physical Chemistry B. 103: 3051-3052. DOI: 10.1021/Jp9848389 |
0.575 |
|
| 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. DOI: 10.1016/S0009-2614(99)00310-3 |
0.555 |
|
| 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. DOI: 10.1139/Cjc-76-12-1817 |
0.618 |
|
| 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 |
0.58 |
|
| 1998 |
Worsnop SK, Boyd RJ, Sarasola C, Ugalde JM. A spin-density polarization index Journal of Chemical Physics. 108: 2824-2830. DOI: 10.1063/1.475673 |
0.581 |
|
| 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. DOI: 10.1021/Om980126T |
0.406 |
|
| 1998 |
Wetmore SD, Boyd RJ, Eriksson LA. A comprehensive study of sugar radicals in irradiated DNA Journal of Physical Chemistry B. 102: 7674-7686. DOI: 10.1021/Jp9824407 |
0.579 |
|
| 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. DOI: 10.1021/Jp982437N |
0.581 |
|
| 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. DOI: 10.1021/Jp982417L |
0.581 |
|
| 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. DOI: 10.1021/Jp981691C |
0.574 |
|
| 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. DOI: 10.1021/Jp981166D |
0.306 |
|
| 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. DOI: 10.1021/Jp9809078 |
0.604 |
|
| 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. DOI: 10.1063/1.475133 |
0.352 |
|
| 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. DOI: 10.1063/1.474912 |
0.403 |
|
| 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. DOI: 10.1063/1.473774 |
0.574 |
|
| 1997 |
Heard GL, Boyd RJ. Calculation of quadrupole moments of polycyclic aromatic hydrocarbons: Applications to chromatography Journal of Physical Chemistry A. 101: 5374-5377. DOI: 10.1021/Jp970572E |
0.381 |
|
| 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 |
0.405 |
|
| 1997 |
Heard GL, Boyd RJ. Density functional theory studies of the quadrupole moments of benzene and naphthalene Chemical Physics Letters. 277: 252-256. DOI: 10.1016/S0009-2614(97)00906-8 |
0.386 |
|
| 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. DOI: 10.1139/V96-087 |
0.641 |
|
| 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. DOI: 10.1063/1.471439 |
0.302 |
|
| 1996 |
Kong J, Boyd RJ. The 2Σ+ states of HBeO, HMgO, and HCaO Journal of Chemical Physics. 104: 4055-4060. DOI: 10.1063/1.471218 |
0.426 |
|
| 1996 |
Wang J, Boyd RJ. Tautomeric equilibria of hydroxypyridines in different solvents: An ab initio study Journal of Physical Chemistry. 100: 16141-16146. DOI: 10.1021/Jp961295Z |
0.31 |
|
| 1996 |
Korkin AA, Balkova A, Bartlett RJ, Boyd RJ, Schleyer PvR. The 28-Electron Tetraatomic Molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry The Journal of Physical Chemistry. 100: 5702-5714. DOI: 10.1021/Jp960125J |
0.393 |
|
| 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. DOI: 10.1021/Jp952944U |
0.413 |
|
| 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. DOI: 10.1021/Jp951023G |
0.608 |
|
| 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. DOI: 10.1016/0009-2614(96)00806-8 |
0.348 |
|
| 1996 |
Lam M, Boyd RJ, Kreuzer HJ. Mechanism of C2H4 dehydrogenation to C2H2 on the Ni(111) surface Chemical Physics Letters. 253: 129-134. DOI: 10.1016/0009-2614(96)00214-X |
0.384 |
|
| 1995 |
Laaksonen A, Wang J, Boyd R. Trans-stilbene in methanol solution On the effect of flexible atomic charges in computer simulations Molecular Physics. 86: 327-346. DOI: 10.1080/00268979509413616 |
0.362 |
|
| 1995 |
Wang J, Laaksonen A, Eriksson LA, Boyd RJ. Internal motion and the tunneling rates of CH+4 and CD+4 The Journal of Chemical Physics. 103: 8166-8173. DOI: 10.1063/1.470180 |
0.52 |
|
| 1995 |
Kong J, Boyd RJ. CaOH has a second linear structure HCaO The Journal of Chemical Physics. 103: 10070-10073. DOI: 10.1063/1.469909 |
0.391 |
|
| 1995 |
Kong J, Boyd RJ, Eriksson LA. Re-examination of the hyperfine structure of 14NH2 The Journal of Chemical Physics. 102: 3674-3678. DOI: 10.1063/1.468597 |
0.54 |
|
| 1995 |
Boyd SL, Boyd RJ, Bessonette PW, Kerdraon DI, Aucoin NT. A Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies Journal of the American Chemical Society. 117: 8816-8822. DOI: 10.1021/Ja00139A015 |
0.383 |
|
| 1995 |
Martell JM, Boyd RJ. Ab initio studies of reactions of hydroxyl radicals with fluorinated ethanes Journal of Physical Chemistry. 99: 13402-13411. DOI: 10.1021/J100036A014 |
0.581 |
|
| 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. DOI: 10.1021/J100021A034 |
0.526 |
|
| 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. DOI: 10.1021/J100002A027 |
0.666 |
|
| 1995 |
Laaksonen A, Wang J, Boyd RJ. Internal motion of benzene. A molecular dynamics simulation study Chemical Physics Letters. 241: 380-386. DOI: 10.1016/0009-2614(95)00591-Q |
0.317 |
|
| 1995 |
Eriksson LA, Wang J, Boyd RJ. The interactions between alkali metals and C2H2. Density functional theory as an analytic tool Chemical Physics Letters. 235: 422-429. DOI: 10.1016/0009-2614(95)00141-P |
0.402 |
|
| 1994 |
Austen MA, Eriksson LA, Boyd RJ. A density functional theory study of the free radicals NH2, NF2, NCl2, PH2, PF2, and PCl2 Canadian Journal of Chemistry. 72: 695-704. DOI: 10.1139/V94-094 |
0.582 |
|
| 1994 |
Wang J, Boyd RJ. Electronic structures and bonding in Rydberg molecules: NH4, H3O and related molecules Canadian Journal of Physics. 72: 851-855. DOI: 10.1139/p94-111 |
0.382 |
|
| 1994 |
Boyd SL, Boyd RJ. A Theoretical Study of Spin Trapping by Nitrone: Trapping of Hydrogen, Methyl, Hydroxyl, and Peroxyl Radicals The Journal of Physical Chemistry. 98: 11705-11713. DOI: 10.1021/J100096A013 |
0.32 |
|
| 1994 |
Wang J, Shi Z, Boyd RJ, Gonzalez CA. A Comparative Study of Electron Densities in Carbon Monoxide Calculated from Conventional ab Initio and Density Functional Methods The Journal of Physical Chemistry. 98: 6988-6994. DOI: 10.1021/J100079A017 |
0.378 |
|
| 1994 |
Boyd SL, Boyd RJ. Effect of an adding radical's electronegativity on the geometries and formation energies of nitroso spin adducts The Journal of Physical Chemistry. 98: 1856-1863. DOI: 10.1021/J100058A023 |
0.362 |
|
| 1994 |
Wang J, Eriksson LA, Boyd RJ, Shi Z, Johnson BG. Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods The Journal of Physical Chemistry. 98: 1844-1850. DOI: 10.1021/J100058A021 |
0.598 |
|
| 1994 |
Eriksson LA, Wang J, Boyd RJ, Lunell S. A comparative study of the hyperfine structures of neutral nitrogen oxides: DFT vs CISD results The Journal of Physical Chemistry. 98: 792-799. DOI: 10.1021/J100054A014 |
0.706 |
|
| 1994 |
Korkin AA, von Ragué Schleyer P, Boyd RJ. Theoretical study of metastable N2CO isomers. New candidates for high energy materials? Chemical Physics Letters. 227: 312-320. DOI: 10.1016/0009-2614(94)00822-1 |
0.357 |
|
| 1994 |
Kong J, Eriksson LA, Boyd RJ. A density functional theory study of the hyperfine structures of the atoms B to O and the species NH2 and NH+3 Chemical Physics Letters. 217: 24-30. DOI: 10.1016/0009-2614(93)E1341-D |
0.408 |
|
| 1993 |
Cann NM, Boyd RJ, Thakkar AJ. Charge and intracule densities in singly excited heliumlike ions The Journal of Chemical Physics. 98: 7132-7139. DOI: 10.1063/1.464756 |
0.316 |
|
| 1993 |
Shi Z, Boyd RJ. Stereoselectivity of nucleophilic addition to substituted cyclohexanones: a structure and charge density study Journal of the American Chemical Society. 115: 9614-9619. DOI: 10.1021/Ja00074A029 |
0.36 |
|
| 1993 |
Eriksson LA, Lunell S, Boyd RJ. Electronic structure calculations of hydrocarbon radical cations: a density functional study Journal of the American Chemical Society. 115: 6896-6900. DOI: 10.1021/Ja00068A055 |
0.725 |
|
| 1993 |
Boyd SL, Boyd RJ, Shi Z, Barclay LRC, Porter NA. A theoretical investigation of the 1,3-migration in allylperoxyl radicals Journal of the American Chemical Society. 115: 687-693. DOI: 10.1021/Ja00055A044 |
0.318 |
|
| 1993 |
Eriksson LA, Lopez X, Boyd RJ. On the choice of the active space and the basis set for MCSCF calculations on small molecules and reactive surfaces The Journal of Physical Chemistry. 97: 11969-11973. DOI: 10.1021/J100148A021 |
0.563 |
|
| 1993 |
Martell JM, Boyd RJ, Shi Z. Effects of electron correlation on the series C2HnF6-n (n = 0-6): geometries, total energies, and C-C and C-H bond dissociation energies The Journal of Physical Chemistry. 97: 7208-7215. DOI: 10.1021/J100130A014 |
0.607 |
|
| 1993 |
Eriksson LA, Wang J, Boyd RJ. The effect of a neon matrix on the hyperfine structure of CH+4. A model study Chemical Physics Letters. 211: 88-93. DOI: 10.1016/0009-2614(93)80056-U |
0.379 |
|
| 1993 |
Cann NM, Boyd RJ, Thakkar AJ. Statistical electron correlation coefficients for 29 states of the heliumlike ions International Journal of Quantum Chemistry. 48: 33-42. DOI: 10.1002/Qua.560480807 |
0.349 |
|
| 1993 |
Cann NM, Boyd RJ, Thakkar AJ. Electron correlation effects in the Rydberg-like 33D and 31D states of helium-like ions International Journal of Quantum Chemistry. 48: 1-14. DOI: 10.1002/Qua.560480102 |
0.34 |
|
| 1992 |
Shi Z, Boyd RJ. The relationship between the rate–equilibrium coefficient α and transition state properties: a second-order Møller–Plesset perturbation study of SN2 reactions Canadian Journal of Chemistry. 70: 450-455. DOI: 10.1139/V92-065 |
0.308 |
|
| 1992 |
Wang J, Boyd RJ. The first‐order Jahn–Teller distortion and the symmetry of the electron density in the BH+3 radical The Journal of Chemical Physics. 96: 1232-1239. DOI: 10.1063/1.462873 |
0.424 |
|
| 1992 |
Boyd RJ, Boyd SL. Group electronegativities from the bond critical point model Journal of the American Chemical Society. 114: 1652-1655. DOI: 10.1021/Ja00031A018 |
0.41 |
|
| 1992 |
Martell JM, Boyd RJ. An ab initio study of the series of fluorinated ethanes C2HnF6-n (n = 0-6): geometries, total energies, and carbon-carbon bond dissociation energies The Journal of Physical Chemistry. 96: 6287-6290. DOI: 10.1021/J100194A035 |
0.639 |
|
| 1991 |
Du X, Arnold DR, Boyd RJ, Shi Z. Cleavage of the radical cations of alkenes; 1-butene and 4,4-dimethyl-1-pentene. Ab initio calculations on the interaction between the allyl and alkyl radical and carbocation moieties Canadian Journal of Chemistry. 69: 1365-1375. DOI: 10.1139/V91-202 |
0.409 |
|
| 1991 |
Boyd RJ, Darvesh KV, Fricker PD. Energy component analysis of the Jahn–Teller effect in the methane radical cation The Journal of Chemical Physics. 94: 8083-8088. DOI: 10.1063/1.460142 |
0.336 |
|
| 1991 |
Shi Z, Boyd RJ. Intrinsic barriers of some model SN2 reactions: second-order Moeller-Plesset perturbation calculations Journal of the American Chemical Society. 113: 2434-2439. DOI: 10.1021/Ja00007A013 |
0.32 |
|
| 1991 |
Shi Z, Boyd RJ. Charge development at the transition state: a second-order Moeller-Plesset perturbation study of gas-phase SN2 reactions Journal of the American Chemical Society. 113: 1072-1076. DOI: 10.1021/Ja00004A002 |
0.308 |
|
| 1991 |
Darvesh KV, Fricker PD, Boyd RJ. Singlet-triplet energy component differences in homonuclear diatomics: A multi-reference configuration interaction study of Hund's rule Chemical Physics. 157: 99-104. DOI: 10.1016/0301-0104(91)87134-H |
0.391 |
|
| 1991 |
Langler RF, Ginsburg JL, Snooks R, Boyd RJ. Multiplicities of ?-ylide ground states: Computational evidence for a breakdown of aromaticity arguments Journal of Physical Organic Chemistry. 4: 566-572. DOI: 10.1002/Poc.610040907 |
0.371 |
|
| 1990 |
Sarasola C, Ugalde JM, Boyd RJ. The evaluation of extracule and intracule densities in the first-row hydrides, LiH, BeH, BH, CH, NH, OH and FH, from self-consistent field molecular orbital wavefunctions Journal of Physics B: Atomic, Molecular and Optical Physics. 23: 1095-1105. DOI: 10.1088/0953-4075/23/7/007 |
0.588 |
|
| 1990 |
Shi Z, Boyd RJ. An ab initio study of model SN2 reactions with inclusion of electron correlation effects through second-order Moeller-Plesset perturbation calculations Journal of the American Chemical Society. 112: 6789-6796. DOI: 10.1021/Ja00175A008 |
0.385 |
|
| 1990 |
Boyd SL, Boyd RJ, Barclay LRC. A theoretical investigation of the structures and properties of peroxyl radicals Journal of the American Chemical Society. 112: 5724-5730. DOI: 10.1021/Ja00171A008 |
0.43 |
|
| 1990 |
Sarasola C, Choi SC, Ugalde JM, Boyd RJ. Topological evidence for an N?N bond incis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene Journal of Physical Organic Chemistry. 3: 143-146. DOI: 10.1002/Poc.610030303 |
0.636 |
|
| 1989 |
Wang L, Boyd RJ. The effect of electron correlation on the electron density distributions of molecules: Comparison of perturbation and configuration interaction methods The Journal of Chemical Physics. 90: 1083-1090. DOI: 10.1063/1.456162 |
0.417 |
|
| 1989 |
Shi Z, Boyd RJ. Transition-state electronic structures in SN2 reactions Journal of the American Chemical Society. 111: 1575-1579. DOI: 10.1021/Ja00187A007 |
0.314 |
|
| 1989 |
Darvesh KV, Boyd RJ, Pacey PD. Recombination of methyl radicals: ab initio potential and transition-state theory calculations The Journal of Physical Chemistry. 93: 4772-4779. DOI: 10.1021/J100349A018 |
0.377 |
|
| 1989 |
Boyd RJ, Wang L. The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules Journal of Computational Chemistry. 10: 367-375. DOI: 10.1002/Jcc.540100310 |
0.485 |
|
| 1988 |
Choi SC, Boyd RJ, Knop O. A 6-31G* chemistry of isoelectronic tetrahedral XL4ε and YL4ε (X = Li to F; Y = Na to Cl; L = H, F, Cl) species. Part 2. Energies, bond lengths, and critical radii Canadian Journal of Chemistry. 66: 2465-2475. DOI: 10.1139/V88-388 |
0.373 |
|
| 1988 |
Boyd RJ, Sarasola C, Ugalde JM. Intracule densities and electron correlation in the hydrogen molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 2555-2561. DOI: 10.1088/0953-4075/21/14/008 |
0.544 |
|
| 1988 |
Shi Z, Boyd RJ. The shell structure of atoms and the Laplacian of the charge density The Journal of Chemical Physics. 88: 4375-4377. DOI: 10.1063/1.454711 |
0.355 |
|
| 1988 |
Boyd RJ, Edgecombe KE. Atomic and group electronegativities from the electron-density distributions of molecules Journal of the American Chemical Society. 110: 4182-4186. DOI: 10.1021/Ja00221A014 |
0.39 |
|
| 1987 |
Choi SC, Boyd RJ, Knop O. How does the geometry of the tetrahedral XF4−nClnε (X = Al, Si, P) species depend on composition, or abinitiosicertumnescio Canadian Journal of Chemistry. 65: 1109-1123. DOI: 10.1139/V87-186 |
0.356 |
|
| 1987 |
Darvesh KV, Boyd RJ. Hund’s rule and singlet–triplet energy differences for molecular systems The Journal of Chemical Physics. 87: 5329-5332. DOI: 10.1063/1.453651 |
0.311 |
|
| 1987 |
Ugalde JM, Boyd RJ, Perkyns JS. Angular aspects of electron correlation and the Coulomb hole. II. The 2 1S and the 2 3S excited states of helium The Journal of Chemical Physics. 87: 1216-1219. DOI: 10.1063/1.453302 |
0.565 |
|
| 1987 |
Edgecombe KE, Boyd RJ. Atomic orbital populations and atomic charges from self-consistent field molecular orbital wavefunctions Journal of the Chemical Society, Faraday Transactions 2. 83: 1307. DOI: 10.1039/F29878301307 |
0.38 |
|
| 1987 |
Boyd RJ, Edgecombe KE. Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine Journal of Computational Chemistry. 8: 489-498. DOI: 10.1002/Jcc.540080429 |
0.395 |
|
| 1986 |
Choi SC, Boyd RJ. Analysis of intramolecular hydrogen bonding in terms of the topological properties of the charge density. The protonated fluoroacetones Canadian Journal of Chemistry. 64: 2042-2047. DOI: 10.1139/V86-337 |
0.459 |
|
| 1986 |
Boyd RJ, Choi SC. Hydrogen bonding between nitriles and hydrogen halides and the topological properties of molecular charge distributions Chemical Physics Letters. 129: 62-65. DOI: 10.1016/0009-2614(86)80169-5 |
0.41 |
|
| 1986 |
Edgecombe KE, Boyd RJ. Bond critical points in the electronic structures of binary hydrides International Journal of Quantum Chemistry. 29: 959-973. DOI: 10.1002/Qua.560290432 |
0.394 |
|
| 1986 |
Ugalde JM, Boyd RJ. On the relationship between the electron-pair distribution function and the correlation energy of an atom International Journal of Quantum Chemistry. 29: 1-9. DOI: 10.1002/Qua.560290102 |
0.551 |
|
| 1985 |
Wayner DDM, Boyd RJ, Arnold DR. 1,n-Radical ions: an abinitio study of racemization and isomerization of the cyclopropane radical cation Canadian Journal of Chemistry. 63: 3283-3289. DOI: 10.1139/V85-543 |
0.364 |
|
| 1985 |
Flakus HT, Boyd RJ. One-proton and multiproton hydrogen bonds between ammonium ions and hydrogen fluoride Canadian Journal of Chemistry. 63: 1562-1567. DOI: 10.1139/V85-265 |
0.393 |
|
| 1985 |
Choi SC, Boyd RJ. Equilibrium structures, proton affinities, and ionization potentials of the fluoroacetones Canadian Journal of Chemistry. 63: 836-842. DOI: 10.1139/V85-139 |
0.419 |
|
| 1985 |
Ugalde JM, Boyd RJ. The radius of the Fermi hole in atoms Journal of Physics B: Atomic and Molecular Physics. 18: L701-L705. DOI: 10.1088/0022-3700/18/20/001 |
0.566 |
|
| 1985 |
Flakus HT, Boyd RJ. The effect of protonic motion on the electronic properties of hydrogen-bonded complexes Journal of Molecular Structure: Theochem. 133: 45-58. DOI: 10.1016/0166-1280(85)85005-3 |
0.438 |
|
| 1985 |
Boyd RJ, Choi SC. A bond-length-bond-order relationship for intermolecular interactions based on the topological properties of molecular charge distributions Chemical Physics Letters. 120: 80-85. DOI: 10.1016/0009-2614(85)87017-2 |
0.426 |
|
| 1985 |
Ugalde JM, Boyd RJ. The effect of electron correlation on one-electron properties in the 2 3S and 2 1S excited states of the helium atom Chemical Physics Letters. 114: 197-200. DOI: 10.1016/0009-2614(85)85086-7 |
0.598 |
|
| 1985 |
Ugalde JM, Boyd RJ. Angular aspects of exchange correlation and the fermi hole International Journal of Quantum Chemistry. 27: 439-449. DOI: 10.1002/Qua.560270408 |
0.538 |
|
| 1984 |
Boyd RJ. A quantum mechanical explanation for Hund's multiplicity rule Nature. 310: 480-481. DOI: 10.1038/310480A0 |
0.305 |
|
| 1984 |
Boyd RJ, Cheng Choi S, Hale CC. Electronic and structural properties of borazine and related molecules Chemical Physics Letters. 112: 136-141. DOI: 10.1016/0009-2614(84)85008-3 |
0.422 |
|
| 1983 |
Wayner DDM, Boyd RJ, Arnold DR. 1,n-Radical ions: the nature of the one-electron two-centre bond in cyclopropane radical cations. An abinitio SCF MO approach Canadian Journal of Chemistry. 61: 2310-2315. DOI: 10.1139/V83-401 |
0.433 |
|
| 1983 |
Boyd RJ, Perkyns JS, Ramani R. Conformations of simple disulfides and L-cystine Canadian Journal of Chemistry. 61: 1082-1085. DOI: 10.1139/V83-191 |
0.354 |
|
| 1983 |
Edgecombe KE, Boyd RJ. Molecular orbital treatment of substituent effects. I. Structures of some carbon acids and their conjugate bases Canadian Journal of Chemistry. 61: 45-49. DOI: 10.1139/V83-008 |
0.331 |
|
| 1983 |
Boyd RJ, Choi S. Density difference representation of the charge clouds of the monatomic ions of the alkali halides Journal of Molecular Structure: Theochem. 92: 167-171. DOI: 10.1016/0166-1280(83)80066-9 |
0.392 |
|
| 1982 |
Boyd RJ, Szabo JP. Molecular orbital structures of sulfones Canadian Journal of Chemistry. 60: 730-734. DOI: 10.1139/V82-108 |
0.389 |
|
| 1982 |
Boyd RJ, Yee MC. Angular aspects of electron correlation and the Coulomb hole The Journal of Chemical Physics. 77: 3578-3582. DOI: 10.1063/1.444259 |
0.345 |
|
| 1982 |
Pettitt BA, Boyd RJ, Edgecombe KE. AB initio calculations of 2H and 14N quadrupolar coupling constants in hydrogen bonded dimers Chemical Physics Letters. 89: 478-482. DOI: 10.1016/0009-2614(82)83050-9 |
0.409 |
|
| 1981 |
Ramani R, Boyd RJ. Conformational aspects of L-histidine Canadian Journal of Chemistry. 59: 3232-3236. DOI: 10.1139/V81-475 |
0.332 |
|
| 1981 |
Boyd RJ, Markus GE. Electronegativities of the elements from a nonempirical electrostatic model The Journal of Chemical Physics. 75: 5385-5388. DOI: 10.1063/1.441984 |
0.378 |
|
| 1981 |
Ramani R, Boyd RJ. Ab-initio molecular orbital study of the cis/trans conformations of the peptide bond International Journal of Quantum Chemistry. 20: 117-127. DOI: 10.1002/Qua.560200710 |
0.381 |
|
| 1981 |
Wong PC, Boyd RJ. Photochemical reactions of charge-transfer complexes. III. Molecular orbital studies of the charge-transfer complexes between 1,2-dimethoxyethylenes and 1,2-dicyanoethylenes Canadian Journal of Chemistry. 59: 974-981. DOI: 10.1002/Chin.198130071 |
0.408 |
|
| 1980 |
Boyd RJ, Gupta A, Langler RF, Lownie SP, Pincock JA. Sulfonyl radicals, sulfinic acid, and related species: an abinitio molecular orbital study Canadian Journal of Chemistry. 58: 331-338. DOI: 10.1139/V80-054 |
0.376 |
|
| 1980 |
Boyd RJ, Markus GE. Electron correlation, isoelectronic, isonuclear, spin, and excitation aspects of Politzer–Parr partitioning The Journal of Chemical Physics. 72: 5399-5404. DOI: 10.1063/1.439033 |
0.357 |
|
| 1980 |
Sharma KK, Boyd RJ. Spin density distributions in radical anions of heterocyclic amine N-oxides Theoretica Chimica Acta. 57: 163-168. DOI: 10.1007/Bf00574902 |
0.337 |
|
| 1979 |
Sharma KK, Boyd RJ. Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations Theoretica Chimica Acta. 53: 309-317. DOI: 10.1002/Chin.198014067 |
0.339 |
|
| 1978 |
Gupta A, Boyd RJ. Density difference representation of electron correlation The Journal of Chemical Physics. 68: 1951-1957. DOI: 10.1063/1.435868 |
0.362 |
|
| 1977 |
Boyd RJ. The relative sizes of atoms Journal of Physics B: Atomic and Molecular Physics. 10: 2283-2291. DOI: 10.1088/0022-3700/10/12/007 |
0.361 |
|
| 1977 |
Boyd RJ. Electron density partitioning in atoms The Journal of Chemical Physics. 66: 356-358. DOI: 10.1063/1.433635 |
0.407 |
|
| 1976 |
Boyd RJ. The effect of electron correlation on one-electron distributions Chemical Physics Letters. 44: 363-365. DOI: 10.1016/0009-2614(76)80531-3 |
0.343 |
|
| 1975 |
Moiseyev N, Katriel J, Boyd RJ. On the Fermi hole in atoms Journal of Physics B: Atomic and Molecular Physics. 8: L130-L133. DOI: 10.1088/0022-3700/8/8/002 |
0.384 |
|
| 1974 |
Boyd RJ, Coulson CA. The Fermi hole in atoms Journal of Physics B: Atomic and Molecular Physics. 7: 1805-1816. DOI: 10.1088/0022-3700/7/14/006 |
0.536 |
|
| 1973 |
Boyd RJ. On the Bond Order between Atoms in Approximate SCF-MO Theory Canadian Journal of Chemistry. 51: 1151-1154. DOI: 10.1139/v73-172 |
0.352 |
|
| 1973 |
Boyd RJ, Coulson CA. Coulomb hole in some excited states of helium Journal of Physics B: Atomic and Molecular Physics. 6: 782-793. DOI: 10.1088/0022-3700/6/5/012 |
0.469 |
|
| 1972 |
Snyder JP, Boyd RJ, Whitehead M. Chelotropic reactions: The thermal destruction of diazirine Tetrahedron Letters. 13: 4347-4350. DOI: 10.1016/S0040-4039(01)94312-6 |
0.225 |
|
| 1972 |
BOYD RJ, WHITEHEAD MA. ChemInform Abstract: SCF-MO-CNDO-UNTERSUCHUNG VON GLEICHGEWICHTSGEOMETRIEN, KRAFTKONSTANTEN UND BINDUNGSENERGIEN, CNDO/BW 1. MITT. PARAMETERISIERUNG 2. UND 3. MITT. DIATOMARE, TRIATOMARE UND POLYATOMARE MOLEKUELE UND IONEN Chemischer Informationsdienst. 3. DOI: 10.1002/chin.197211097 |
0.51 |
|
| 1972 |
BOYD RJ, WHITEHEAD MA. ChemInform Abstract: SCF-MO-CNDO-UNTERSUCHUNG DER IONISATIONSPOTENTIALE UND ORBITALENERGIEN AUF DER BASIS DER CNDO/BW-THEORIE Chemischer Informationsdienst. 3. DOI: 10.1002/chin.197206051 |
0.555 |
|
| 1968 |
Boyd R, Lo D, Whitehead M. Orbital energie and charge densities in borazine Chemical Physics Letters. 2: 227-229. DOI: 10.1016/0009-2614(68)85007-9 |
0.564 |
|
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