Professor Leo Radom

FAA; BSc MSc PhD Sydney; DSc ANU
Professor
ARC Australian Professorial Fellow

F11 - Chemistry Building
The University of Sydney

Telephone 61 2 9351 2733
Fax 61 2 9351 3329

Website Radom Group
Contact Details
Curriculum vitae Curriculum vitae

Biographical details

  • BSc (Hons, University Medal) (1965), MSc (1966), PhD (1969) University of Sydney
  • Fulbright Postdoctoral Fellow, Carnegie-Mellon University, USA, 1969-1972
  • QE II Fellow, Research School of Chemistry, ANU, 1972-1974
  • DSc (1982) ANU
  • Fellow, Senior Fellow, Professorial Fellow, Professor, ANU, 1974- 2003
  • Professor, University of Sydney, 2003-Present

Research interests

My research group carries out research in the general area of computational quantum chemistry. We use computer calculations to investigate the structures of molecules and the mechanism of reactions in which they are involved. There is particular emphasis on the following areas:

  • Computational quantum chemistry
  • Free radical chemistry
  • Oxidative damage in biological systems
  • Enzyme-catalyzed reactions
  • Theoretical thermochemistry
  • Development of improved theoretical procedures
  • Chemistry of alkali and alkaline earth metals
  • Hydrogenation
  • Hydrogen bonding
  • Gas-phase ion chemistry

Associations

  • American Chemical Society
  • The Royal Society of Chemistry
  • Royal Australian Chemical Institute (President, Canberra Branch, 1985)
  • Sydney University Chemical Society (President, 2006)
  • World Association of Theoretical and Computational Chemists (WATOC) (President 2005–2011)
  • Asia Pacific Association of Theoretical and Computational Chemists (APATCC) (President 2012 – )

Awards and honours

  • HG Smith Medal (1988)
  • Election to the Australian Academy of Science (1988)
  • Election to the International Academy of Quantum Molecular Science (1988)
  • Schrödinger Medal (1994)
  • Stranks Lectureship (U Melbourne) (2001)
  • Dozor Lectureship (Ben Gurion U, Israel) (2003)
  • Lise-Meitner Lectureship (Hebrew U, Israel) (2004)
  • Centenary Medal (2003)
  • Lemieux Lectureship (U Ottawa, Canada) (2005)
  • Fukui Medal (2006)
  • Halpern Lectureship (U Wollongong, 2006)
  • Schleyer Lectureship (U Georgia, USA) (2008)
  • David Craig Medal (2008)
  • Fellowship of the Royal Society of Chemistry (FRSC) (2008)
  • Dillon Steele Lectureship (U Queensland) (2008)
  • Löwdin Lectureship (Uppsala U, Sweden) (2009)
  • RACI Physical Chemistry Division Medal (2010)
  • AMMA Medal (2010)
  • ACENet Lecturer (Atlantic Universities, Canada) (2012)
  • Almlöf-Gropen Lecturer (Universities of Oslo and Tromsø) (2014)

Selected grants

2014

  • Renewing Intersect's share of the National Computational Infrastructure's peak facility; Lewis G, Müller R, Radom L, Stampfl C, Reimers J; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2012

  • Strengthening merit-based access and support at the new NCI petascale supercomputing facility; Botten L, Leinweber D, Radom L, Gready J, England M, Mark A, Blackburn H, Hogg A, Jakob C, Pitman A, Powell B, Rasmussen K, Moresi L, Yu A, Knackstedt M, Bilek M, Ragan M, Schmidt B, Muller D, Pukala T, Soria J, Turney C, Hourigan K, Adelson D, Khanna R, Denier J, Pailthorpe B; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2011

  • Large Shared Memory Computing for the Intersect Consortium of NSW; Radom L, Cairns I, Crawford J, Shen L, Wade C, Wilkins M, Abbass H, Dzurak A, Wen W, Poulton C, Arnold M, Botten L, Ford M, Rahmani A, O'Neill C, Cheung K, Johnson M, Henskens F, Borwein J, Marchant T, Hagenbuchner M, Tieu K, Rose A, Gillies S, Harrison P, Waters D, Leedham G, Murison R; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).

2010

  • Computational studies of processes related to organic nanostructure formation on silicone surfaces; Radom L, DiLabio G; DVC Research/International Visiting Research Fellowship (IVRF).
  • Hydrogen Bonding, Hydrogen Transfer, Hydrogenation and Hydrogenolysis: A Computational Quantum Chemistry Investigation; Radom L; Australian Research Council (ARC)/Discovery Projects (DP).

2008

  • WATOC 2008: Eighth Triennial Congress of the World Association of Theoretical and Computational Chem; Radom L; US Office of Naval Research (USA)/ONR 332 Program.

2006

  • Acquisition of a large memory high performance computing system for the ac3 Research Consortium; Botten L, McPhedran R, Robinson P, Radom L, Stampfl C; Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF).
  • 2008 World Congress of the World Association of Theoretical and Computational Chemists (WATOC 2008); Radom L; DEST/International Science Linkages Competitive Grants.
  • Free Radical Chemistry and Biotechnology; Radom L, Davies M, Davies M; Australian Research Council (ARC)/Centres of Excellence (CE).

2005

  • Free Radical Chemistry and Biotechnology; Radom L, Davies M; Australian Research Council (ARC)/Centres of Excellence (CE).
  • Free Radicals in Chemistry and Biology: A Computational Quantum Chemistry Investigation; Radom L; Australian Research Council (ARC)/Discovery Projects (DP).

2003

  • Computational Quantum Chemistry Study of Molecular Structures Stabilities and Reactions [Fellowship: APF]; Radom L; Australian Research Council (ARC)/Discovery Projects (DP).

Selected publications

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Book Chapters

  • Sandala, G., Smith, D., Coote, M., Radom, L. (2006). Suicide inactivation in the coenzyme B12-dependent enzyme diol dehydratase. In Kevin J Naidoo, John Brady, Martin J Field, Jiali Gao and Michael Hann (Eds.), Modelling Molecular Structure and Reactivity in Biological Systems, (pp. 174-180). United Kingdom: Royal Society of Chemistry.
  • Coote, M., Pross, A., Radom, L. (2004). Understanding Alkyl Substituent Effects In R-O Bond Dissociation Reactions In Open- And Closed-Shell Systems. In Erkki J. Brandas & Eugene S. Kryachko (Eds.), Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Lowdin, Volume 3, (pp. 563-579). Dordrecht: Kluwer Academic Publishers.
  • Smith, D., Wetmore, S., Radom, L. (2001). Theoretical studies of coenzyme B12-dependent carbon-skeleton rearrangements. In Leif A Eriksson (Eds.), Theoretical Biochemistry. Process and Properties of Biological Systems, (pp. 183-214). The Netherlands: Elsevier Science.
  • Henry, D., Radom, L. (2001). Theoretical thermochemistry of radicals. In Jerzy Cioslowski (Eds.), Quantum-Mechanical Prediction of Thermochemical Data, (pp. 161-194). The Netherlands: Kluwer Academic Publishers.

Journals

  • Chan, B., Radom, L. (2014). Accurate quadruple-zeta basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost. Theoretical Chemistry Accounts: theory, computation and modeling, 133(2), 1-10. [More Information]
  • Morris, M., Chan, B., Radom, L. (2014). Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 118(15), 2810-2819. [More Information]
  • Goerigk, L., Karton, A., Martin, J., Radom, L. (2013). Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics, 15(19), 7028-7031. [More Information]
  • Thompson, R., Chan, B., Radom, L., Jolliffe, K., Payne, R. (2013). Chemoselective peptide ligation-desulfurization at aspartate. Angewandte Chemie (International Edition), 52(37), 9723-9727. [More Information]
  • O'Reilly, R., Karton, A., Radom, L. (2013). Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(2), 460-472. [More Information]
  • Karton, A., Chan, B., Raghavachari, K., Radom, L. (2013). Evaluation of the heats of formation of corannulene and C(60) by means of high-level theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(8), 1834-1842. [More Information]
  • Feketeova, L., Khairallah, G., Chan, B., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2013). Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine. Chemical Communications, 49(66), 7343-7345. [More Information]
  • Chan, B., Radom, L. (2013). Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(17), 3666-3675. [More Information]
  • Chan, B., Radom, L. (2013). W3X: A cost-effective post-CCSD(T) composite procedure. Journal of Chemical Theory and Computation, 9(11), 4769-4778. [More Information]
  • Chan, B., Radom, L. (2012). Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(14), 3745-3752. [More Information]
  • Karton, A., O'Reilly, R., Radom, L. (2012). Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(16), 4211-4221. [More Information]
  • Chan, B., Radom, L. (2012). BDE261: A comprehensive set of high-level theoretical bond dissociation enthalpies. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(20), 4975-4986. [More Information]
  • Chan, B., Trevitt, A., Blanksby, S., Radom, L. (2012). Comment on the ionization energy of B(2)F(4). The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(36), 9214-9215. [More Information]
  • Karton, A., O'Reilly, R., Pattison, D., Davies, M., Radom, L. (2012). Computational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shifts. Journal of the American Chemical Society, 134(46), 19240-19245. [More Information]
  • Karton, A., O'Reilly, R., Chan, B., Radom, L. (2012). Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures - A caveat. Journal of Chemical Theory and Computation, 8(9), 3128-3136. [More Information]
  • Chan, B., Karton, A., Raghavachari, K., Radom, L. (2012). Heats of formation for CrO, CrO(2), and CrO(3): An extreme challenge for black-box composite procedures. Journal of Chemical Theory and Computation, 8(9), 3159-3166. [More Information]
  • Morris, M., Chan, B., Radom, L. (2012). Heteroatomic deprotonation of substituted methanes and methyl radicals: Theoretical insights into structure, stability, and thermochemistry. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(50), 12381-12387. [More Information]
  • Menon, A., Bally, T., Radom, L. (2012). Influence of connector groups on the interactions of substituents with carbon-centered radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(41), 10203-10208. [More Information]
  • O'Reilly, R., Karton, A., Radom, L. (2012). N-H and N-C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data. International Journal of Quantum Chemistry, 112(8), 1862-1878. [More Information]
  • Chan, B., Gill, P., Radom, L. (2012). Performance of gradient-corrected and hybrid density functional theory: Role of the underlying local density approximation and the gradient correction. Journal of Chemical Theory and Computation, 8(12), 4899-4906. [More Information]
  • Chan, B., Del Bene, J., Radom, L. (2012). Proton-bound homodimers involving second-row atoms. Theoretical Chemistry Accounts: theory, computation and modeling, 131(2), 1088-1-1088-8. [More Information]
  • Chan, B., O'Reilly, R., Easton, C., Radom, L. (2012). Reactivities of amino acid derivatives toward hydrogen abstraction by C1 and OH. The Journal of Organic Chemistry, 77(21), 9807-9812. [More Information]
  • Bucher, D., Sandala, G., Durbeej, B., Radom, L., Smith, D. (2012). The elusive 5'-deoxyadenosyl radical in coenzyme-B(12)-mediated reactions. Journal of the American Chemical Society, 134(3), 1591-1599. [More Information]
  • Chan, B., Radom, L. (2012). W1X-1 and W1X-2: W1-quality accuracy with an order of magnitude reduction in computational cost. Journal of Chemical Theory and Computation, 8(11), 4259-4269. [More Information]
  • Chan, B., Radom, L. (2011). Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions. Theoretical Chemistry Accounts: theory, computation and modeling, 130(2-3), 251-260. [More Information]
  • Menon, A., Henry, D., Bally, T., Radom, L. (2011). Effect of substituents on the stabilities of multiply-substituted caron-centered radicals. Organic and Biomolecular Chemistry, 9(10), 3636-3657. [More Information]
  • O'Reilly, R., Karton, A., Radom, L. (2011). Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical Study. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 115(21), 5496-5504. [More Information]
  • Chan, B., Deng, J., Radom, L. (2011). G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2). Journal of Chemical Theory and Computation, 7(1), 112-120. [More Information]
  • O'Reilly, R., Chan, B., Taylor, M., Ivanic, S., Bacskay, G., Easton, C., Radom, L. (2011). Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity. Journal of the American Chemical Society, 133(41), 16553-16559. [More Information]
  • Nagy, P., Karton, A., Betz, A., Peskin, A., Pace, P., O'Reilly, R., Hampton, M., Radom, L., Winterbourn, C. (2011). Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational Study. Journal of Biological Chemistry, 286(20), 18048-18055. [More Information]
  • Chan, B., Morris, M., Radom, L. (2011). O-H Bond Dissociation Energies. Australian Journal of Chemistry: an international journal for chemical science, 64(4), 394-402. [More Information]
  • Chan, B., Radom, L. (2011). Obtaining good performance with triple-zeta-type basis sets in double-hybrid density functional theory procedures. Journal of Chemical Theory and Computation, 7(9), 2852-2863.
  • Pattison, D., O'Reilly, R., Skaff, O., Radom, L., Anderson, R., Davies, M. (2011). One-electron Reduction of N-chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation. Chemical Research in Toxicology, 24(3), 371-382. [More Information]
  • Chalyavi, N., Bacskay, G., Menon, A., Troy, T., Davis, N., Radom, L., Reid, S., Schmidt, T. (2011). Spectroscopy and thermochemistry of a jet-cooled open-shell polyene: 1,4-pentadienyl radical. Journal of Chemical Physics, 135(12), 124306-(7pp). [More Information]
  • Troy, T., Chalyavi, N., Menon, A., O'Connor, G., Fuckel, B., Nauta, B., Radom, L., Schmidt, T. (2011). The spectroscopy and thermochemistry of phenylallyl radical chromophores. Chemical Science, 2(9), 1755-1765. [More Information]
  • Chan, B., Radom, L. (2010). A computational study of methanol-to-hydrocarbon conversion - Towards the design of a low-barrier process. Canadian Journal of Chemistry, 88(8), 866-876.
  • Chan, B., Coote, M., Radom, L. (2010). G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the treatment of medium-sized radicals. Journal of Chemical Theory and Computation, 6(9), 2647-2653.
  • Meyer, M., Chan, B., Radom, L., Kass, S. (2010). Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C≡Cˉ. Angewandte Chemie (International Edition), 49(30), 5161-5164. [More Information]
  • Sandala, G., Smith, D., Radom, L. (2010). Modeling the reactions catalyzed by coenzyme B12-dependent enzymes. Accounts Of Chemical Research, 43(5), 642-651. [More Information]
  • O'Reilly, R., Radom, L. (2009). Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles. Organic Letters, 11(6), 1325-1328.
  • Taylor, M., Ivanic, S., Wood, G., Easton, C., Bacskay, G., Radom, L. (2009). Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(43), 11817-11832. [More Information]
  • Zhong, G., Chan, B., Radom, L. (2009). Low Barrier Hydrogenolysis of the Carbon-Heteroatom Bond As Catalyzed by HAIF(4). Organic Letters, 11(3), 749-751.
  • Durbeej, B., Sandala, G., Bucher, D., Smith, D., Radom, L. (2009). On the importance of ribose orientation in the substrate activation of the coenzyme B(-12)-dependent mutases. Chemistry: A European Journal, 15(34), 8578-8585. [More Information]
  • Sandala, G., Kovacevic, B., Baric, D., Smith, D., Radom, L. (2009). On the reaction of glycerol dehydratase with but-3-ene-1,2-diol. Chemistry: A European Journal, 15(19), 4865-4873. [More Information]
  • Graham, D., Menon, A., Goerigk, L., Grimme, S., Radom, L. (2009). Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(36), 9861-9873.
  • Mintz, B., Chan, B., Sullivan, M., Buesgen, T., Scott, A., Kass, S., Radom, L., Wilson, A. (2009). Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(34), 9501-9510.
  • Chan, B., Del Bene, J., Radom, L. (2009). What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond? Molecular Physics: an international journal in the field of chemical physics, 107(8-12), 1095-1105.
  • Menon, A., Radom, L. (2008). Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Møller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112(50), 13225-13230.
  • Tian, Z., Chan, B., Sullivan, M., Radom, L., Kass, S. (2008). Lithium monoxide anion: A ground-state triplet with the strongest base to date. Proceedings of the National Academy of Sciences (PNAS) of the United States of America, 105(22), 7647-7651.
  • Wood, G., Gordon, M., Radom, L., Smith, D. (2008). Nature of Glycine and Its alpha-Carbon Radical in Aqueous Solution: A Theoretical Investigation. Journal of Chemical Theory and Computation, 4(10), 1788-1794.
  • Sandala, G., Smith, D., Radom, L. (2008). The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis. Journal of the American Chemical Society, 130(32), 10684-10690.
  • Chan, B., Radom, L. (2008). Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene. Journal of the American Chemical Society, 130(30), 9790-9799.
  • Merrick, J., Moran, D., Radom, L. (2007). An evaluation of harmonic vibrational frequency scale factors. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(45), 11683-11700.
  • Menon, A., Wood, G., Moran, D., Radom, L. (2007). Bond dissociation energies and radical stabilization energies: An assessment of contemporary theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(51), 13638-13644.
  • Zhong, G., Chan, B., Radom, L. (2007). Hydrogenation of simple aromatic molecules: A computational study of the mechanism. Journal of the American Chemical Society, 129(4), 924-933.
  • Chan, B., Del Bene, J., Radom, L. (2007). Proton-Bound Homodimers: How Are the Binding Energies Related to Proton Affinities? Journal of the American Chemical Society, 129(40), 12197-12199.
  • Sandala, G., Smith, D., Marsh, E., Radom, L. (2007). Toward an improved understanding of the glutamate mutase system. Journal of the American Chemical Society, 129(6), 1623-1633.
  • Zhong, G., Chan, B., Radom, L. (2007). Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study. Journal of Molecular Structure: THEOCHEM, 811(1-3), 13-17.
  • Chan, B., Radom, L. (2007). Uncatalyzed transfer hydrogenation of quinones and related systems: A theoretical mechanistic study. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(28), 6456-6467.
  • Wood, G., Radom, L., Petersson, G., Barnes, E., Frisch, M., Montgomery, J. (2006). A restricted-open-shell complete-basis-set model chemistry. Journal of Chemical Physics, 125(9), 094106-1-094106-16.
  • Hemelsoet, K., Moran, D., Van Speybroeck, V., Waroquier, M., Radom, L. (2006). An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(28), 8942-8951.
  • Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Moran, D., Radom, L. (2006). An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine. Chemistry: A European Journal, 12(26), 6787-6796. [More Information]
  • Chan, B., Radom, L. (2006). Design of effective zeolite catalysts for the complete hydrogenation of CO2. Journal of the American Chemical Society, 128(16), 5322-5323.
  • Wood, G., Easton, C., Rauk, A., Davies, M., Radom, L. (2006). Effect of side chains on competing pathways for beta-scission reactions of peptide-backbone alkoxyl radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(34), 10316-10323. [More Information]
  • Wee, S., Mortimer, A., Moran, D., Wright, S., Barlow, C., O'Hair, R., Radom, L., Easton, C. (2006). Gas-phase regiocontrolled generation of charged amino acid and peptide radicals. Chemical Communications, 2006 (40), 4233-4235.
  • Sandala, G., Smith, D., Radom, L. (2006). In Search of Radical Intermediates in the Reactions Catalyzed by Lysine 2,3-Aminomutase and Lysine 5,6-Aminomutase. Journal of the American Chemical Society, 128(50), 16004-16005.
  • Sandala, G., Smith, D., Coote, M., Golding, B., Radom, L. (2006). Insights into the hydrogen-abstraction reactions of diol dehydratase: Relevance to the catalytic mechanism and suicide inactivation. Journal of the American Chemical Society, 128(10), 3433-3444.
  • Barlow, C., Moran, D., Radom, L., McFadyen, W., O'Hair, R. (2006). Metal-mediated formation of gas-phase amino acid radical cations. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(27), 8304-8315.
  • Moran, D., Jacob, R., Wood, G., Coote, M., Davies, M., O'Hair, R., Easton, C., Radom, L. (2006). Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer. Helvetica Chimica Acta, 89(10), 2254-2272.
  • Hemelsoet, K., Van Speybroeck, V., Moran, D., Marin, G., Radom, L., Waroquier, M. (2006). Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(50), 13624-13631.
  • Miller, D., Smith, D., Chan, B., Radom, L. (2006). Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures. Molecular Physics: an international journal in the field of chemical physics, 104(5 to 7), 777-794.
  • Chan, B., Radom, L. (2005). Base-catalyzed hydrogenation: Rationalizing the effects of catalyst and substrate structures and solvation. Journal of the American Chemical Society, 127(8), 2443-2454.
  • Wood, G., Moran, D., Jacob, R., Radom, L. (2005). Bond dissociation energies and radical stabilization energies associated with model peptide-backbone radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(28), 6318-6325.
  • Sandala, G., Smith, D., Radom, L. (2005). Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase. Journal of the American Chemical Society, 127(24), 8856-8864.
  • Wood, G., Rauk, A., Radom, L. (2005). Modeling beta-scission reactions of peptide backbone alkoxy radicals: Backbone C-C bond fission. Journal of Chemical Theory and Computation, 1(5), 889-899.
  • Chan, B., Del Bene, J., Elguero, J., Radom, L. (2005). On the relationship between the preferred site of hydrogen bonding and protonation. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(24), 5509-5517.
  • Haworth, N., Sullivan, M., Radom, L., Wilson, A., Martin, J. (2005). Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(40), 9156-9168.
  • Izgorodina, E., Coote, M., Radom, L. (2005). Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A surprising shortcoming of density functional theory. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(33), 7558-7566.
  • Corral, I., Mo, O., Yanez, M., Radom, L. (2005). Why are the Ca2+ and K+ binding energies of formaldehyde and ammonia reversed with respect to their proton affinities? The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(30), 6735-6742.
  • Henry, D., Coote, M., Gomez-Balderas, R., Radom, L. (2004). Comparison Of The Kinetics And Thermodynamics For Methyl Radical Addition To C=C, C=O, And C=S Double Bonds. Journal of the American Chemical Society, 126(6), 1732-1740.
  • Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Radom, L. (2004). Gas-Phase Reactions Between Urea And Ca²+: The Importance Of Coulomb Explosions. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108(46), 10080-10088.
  • Barratt, B., Easton, C., Henry, D., Li, I., Radom, L., Simpson, J. (2004). Inhibition Of Peptidylglycine Alpha-Amidating Monooxygenase By Exploitation Of Factors Affecting The Stability And Ease Of Formation Of Glycyl Radicals. Journal of the American Chemical Society, 126(41), 13306-13311.
  • Gomez-Balderas, R., Coote, M., Henry, D., Radom, L. (2004). Reliable Theoretical Procedures For Calculating The Rate Of Methyl Radical Addition To Carbon-Carbon Double And Triple Bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108(15), 2874-2883.
  • Coote, M., Radom, L. (2004). Substituent Effects In Xanthate-Mediated Polymerization Of Vinyl Acetate: Ab Initio Evidence For An Alternative Fragmentation Pathway. Macromolecules, 37(2), 590-596.
  • Sandala, G., Smith, D., Coote, M., Radom, L. (2004). Suicide Inactivation Of Dioldehydratase By Glycolaldehyde And Chloroacetaldehyde: An Examination Of The Reaction Mechanism. Journal of the American Chemical Society, 126(39), 12206-12207.
  • Topf, M., Sandala, G., Smith, D., Schofield, C., Easton, C., Radom, L. (2004). The Unusual Bifunctional Catalysis Of Epimerization And Desaturation By Carbapenem Synthase. Journal of the American Chemical Society, 126(32), 9932-9933.
  • Chan, B., Radom, L. (2004). Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study Of The Hydrogenation Of Ethene. Australian Journal of Chemistry: an international journal for chemical science, 57(7), 659-663.
  • Coote, M., Radom, L. (2003). Ab initio evidence for slow fragmentation in RAFT polymerization. Journal of the American Chemical Society, 125(6), 1490-1491.
  • Rauk, A., Boyd, R., Boyd, S., Henry, D., Radom, L. (2003). Alkoxy radicals in the gaseous phase: beta-scission reactions and formation by radical addition to carbonyl compounds. Canadian Journal of Chemistry, 81, 431-442.
  • Coote, M., Collins, M., Radom, L. (2003). Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Molecular Physics: an international journal in the field of chemical physics, 101(9), 1329-1338.
  • Croft, A., Easton, C., Radom, L. (2003). Design of radical-resistant amino acid residues: A combined theoretical and experimental investigation. Journal of the American Chemical Society, 125(14), 4119-4124.
  • Henry, D., Sullivan, M., Radom, L. (2003). G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry. Journal of Chemical Physics, 118(11), 4849-4860.
  • Sullivan, M., Iron, M., Redfern, P., Martin, J., Curtiss, L., Radom, L. (2003). Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: surprisingly demanding targets for high-level ab initio procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(29), 5617-5630.
  • Henry, D., Beckwith, A., Radom, L. (2003). Homoanomeric effect in the 1,2-dimethoxyethyl radical. Australian Journal of Chemistry: an international journal for chemical science, 56, 429-436.
  • Corral, I., Mo, O., Yanez, M., Scott, A., Radom, L. (2003). Interactions between neutral molecules and Ca2+: an assessment of theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(48), 10456-10461.
  • Wood, G., Radom, L., Henry, D. (2003). Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for .NHX radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(39), 7985-7990.
  • Collins, M., Radom, L. (2003). Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions. Journal of Chemical Physics, 118(14), 6222-6229.
  • Croft, A., Easton, C., Kociuba, K., Radom, L. (2003). Strategic use of amino acid N-substituents to limit α-carbon-centered radical formation and consequent loss of stereochemical integrity. Tetrahedron-Asymmetry, 14, 2919-2926.
  • Barner-Kowollik, C., Coote, M., Davis, T., Radom, L., Vana, P. (2003). The reversible addition–fragmentation chain transfer process and the strength and limitations of modeling: Comment on "The magnitude of the fragmentation rate coefficient". Journal of Polymer Science. Part A, Polymer Chemistry, 41(18), 2828-2832. [More Information]
  • Coote, M., Pross, A., Radom, L. (2003). Variable Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu). Organic Letters, 5(24), 4689-4692.
  • Gomez-Balderas, R., Coote, M., Henry, D., Fischer, H., Radom, L. (2003). What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes? The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(31), 6082-6090.
  • Henry, D., Parkinson, C., Radom, L. (2002). An assessment of the performance of high-level theoretical procedures in the computation of the heats of formation of small open-shell molecules. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106(34), 7927-7936.
  • Fischer, H., Radom, L. (2002). Factors controlling the addition of carbon-centered radicals to alkenes. Macromolecular Symposia, 182, 1-14.
  • Coote, M., Wood, G., Radom, L. (2002). Methyl radical addition to CdS double bonds: Kinetic versus thermodynamic preferences. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106, 12124-12138.
  • Lee, C., Easton, C., Gebara-Coghlan, M., Radom, L., Scott, A., Simpson, G., Willis, A. (2002). Substituent effects in isoxazoles: Identification of 4-substituted isoxazoles as Michael acceptors. Royal Chemical Society. Journal. Perkin Transactions 1, 2, 2031-2038.
  • Wetmore, S., Smith, D., Bennett, J., Radom, L. (2002). Understanding the mechanism of action of B12-dependent ethanolamine ammonia-lyase: synergistic interactions at play. Journal of the American Chemical Society, 124(47), 14054-14065.
  • Solling, T., Radom, L. (2001). A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons. Chemistry: A European Journal, 7(7), 1516-1524.
  • Solling, T., Pross, A., Radom, L. (2001). A high-level ab initio investigation of identity and nonidentity gas-phase SN2 reactions of halide ions with halophosphines. International Journal of Mass Spectrometry, 210/211, 1-11.
  • Wetmore, S., Scholfield, R., Smith, D., Radom, L. (2001). A theoretical investigation of the effects of electronegative substitution on the strength of C-H..N hydrogen bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 8718-8726.
  • Henry, D., Parkinson, C., Mayer, P., Radom, L. (2001). Bond dissociation energies and radical stablilization energies associated with substituted methyl radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 6750-6756.
  • Hartmann, M., Wetmore, S., Radom, L. (2001). C-H..X hydrogen bonds of acetylene, ethylene, and ethane with first- and second-row hydrides. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105(18), 4470-4479.
  • Wetmore, S., Smith, D., Radom, L. (2001). Catalysis by mutants of methylmalonly-CoA mutase: A theoretical rationalization for a change in the rate-determining step. ChemBioChem: a European journal of chemical biology, 12, 919-922.
  • Wetmore, S., Smith, D., Radom, L. (2001). Enzyme catalysis of 1,2-amino shifts: The cooperative action of B6, B12, and aminomutases. Journal of the American Chemical Society, 123(36), 8678-8689.
  • Fischer, H., Radom, L. (2001). Factors controlling the addition of carbon-centered radicals to alkenes - a experimental and theoretical perspective. Angewandte Chemie (International Edition), 40, 1340-1371.
  • Wetmore, S., Smith, D., Golding, B., Radom, L. (2001). Interconversion of (S)-glutamate and (2S,3S)-3-methylaspartate: A distinctive B12-dependent carbon-skeleton rearrangement. Journal of the American Chemical Society, 123(33), 7963-7972.
  • Scott, A., Platz, M., Radom, L. (2001). Singlet - triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes. Journal of the American Chemical Society, 123, 6069-6076.
  • Solling, T., Smith, D., Radom, L., Freitag, M., Gordon, M. (2001). Towards multireference equivalents of the G2 and G3 methods. Journal of Chemical Physics, 115(19), 8758-8772.
  • Smith, D., Golding, B., Radom, L. (2001). Understanding the mechanism of B12-dependent diol dehydratase: A synergistic retro-push-pull proposal. Journal of the American Chemical Society, 123(8), 1664-1675.

Conferences

  • Radom, L. (2013). A computational exploration of the stabilities of free radicals (Keynote lecture). Sixth Asia Pacific Conference on Theoretical and Computational Chemistry (APCTCC-6),  :  .
  • Radom, L. (2012). DFT calculations on radicals (Plenary lecture). Challenges in density matrix and density functional theory,  :  .
  • Radom, L. (2012). Influence of connector groups on the stabilities of radicals (Invited lecture). 244th National Meeting of the American Chemical Society,  :  .
  • Radom, L. (2012). Water-catalyzed proton-transfer reactions: Identification of shortcomings in G2(MP2)-type procedures (Invited lecture). 244th National Meeting of the American Chemical Society,  :  .
  • Radom, L. (2011). A computational approach to the study of free radical chemistry (Plenary lecture). Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII),  :  .
  • Radom, L. (2011). Adventures in free radical chemistry: A computational approach (Physical Chemistry Division Medal Lecture). BioPhysChem 2011,  :  .
  • Radom, L. (2011). Hydrogen abstraction by chlorine atom from amino acids: The remarkable influence of polar effects on regioselectivity (Invited lecture). Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011),  :  .
  • Radom, L. (2011). Some shared adventures on potential energy surfaces (Invited lecture). Symposium on Theoretical and Computational Chemical Physics in Honour of Professor Michael Collins,  :  .
  • Radom, L. (2011). The contrathermodynamic abstraction of hydrogen by chlorine atom from amino acids (Invited lecture). Fifth Asia Pacific Conference on Theoretical and Computational Chemistry (APCTCC-5),  :  .
  • Radom, L. (2010). Adventures in free radical chemistry: A computation approach (Plenary lecture). EUCHEM 2010 Conference on Organic Free Radicals,  :  .
  • Radom, L. (2010). Adventures in free radical chemistry: A computational approach. Molecular Modelling 2010: Advances in Biomolecular and Materials Modelling,  :  .
  • Radom, L. (2010). Analysis of the effect of multiple substitution on the stability of carbon-centered radicals (Invited lecture). Symposium on computational quantum chemistry: Theory and interactions with experiment,  :  .
  • Radom, L. (2010). Fritz down under (Invited lecture). Molecular Quantum Mechanics 2010: An International Conference in Honor or Professor Henry F. Schaefer,  :  .
  • Radom, L. (2010). Structure and mechanism in free radical chemistry: A computational approach (Invited lecture). Perspectives of a radical chemistry: A symposium in honour of Professor Athel Beckwith's 80th birthday,  :  .
  • Chan, B., Radom, L. (2009). New record for the strongest base. 237th ACS National Meeting. N/A.
  • Radom, L. (2009). Organic free radicals Ottawa: A celebration of the 80th birthday of Keith Ingold. Organic free radicals Ottawa: A celebration of the 80th birthday of Keith Ingold, N/A: N/A.
  • Chan, B., Del Bene, J., Radom, L. (2009). Structures and energies of strong cationic hydrogen bonds. Molecular Modelling (MM) 2009 Conference. Association of Molecular Modellers of Australasia.
  • Chan, B., Radom, L. (2009). The curious case of metal oxides. ARC Free Radical Winter Carnival. ARC Centre of Excellence for Free Radical Chemistry and Biotechnology.
  • Radom, L. (2009). The mechanism of action of co-enzyme B(12). Seminar presented at the University of Fribourg, N/A: N/A.
  • Radom, L., Smith, D., Sandala, G., Wetmore, S., Kovacevic, B., Baric, D., Durbeej, B., Bucher, D., Coote, M., Golding, B., et al (2009). The mechanism of action of coenzyme B12: A computational approach (Invited lecture). Third Adriatic Meeting on Computational Solutions in the Life Sciences, Zagreb, Croatia: Centre for Computational Solutions in the Life Sciences, Ruder Boskovic Institute.
  • Radom, L. (2009). The role of radicals in coenzyme-B(12)-mediated reactions: A computational approach. International Conference on simulations and Dynamics for Nanoscale and Biological Systems, N/A: N/A.
  • Radom, L. (2009). The role of radicals in coenzyme-B12-mediated reactions: A computational approach (Invited lecture). 7th Canadian Computational Chemistry Conference, N/A: N/A.
  • Radom, L. (2009). Transition-metal-free hydrogenation and hydrogenolysis: A computational approach. Seminar presented at Uppsala University, N/A: N/A.
  • Radom, L. (2009). Transition-metal-free hydrogenation and hydrogenolysis: A computational approach (Plenary Lecture). Modeling '09 (Model(l)ing '09), Germany.
  • Radom, L. (2009). Transitional-metal-free hydrogenation and hydrogenolysis: A computational approach. Seminar presented at the Rudjer Boskovic Institute, N/A: N/A.

Other

  • Radom, L. (2009), 2009 Lowdin Lecture: Chemistry without test-tubes: The mechanism of action of coenzyme B(12).

2014

  • Chan, B., Radom, L. (2014). Accurate quadruple-zeta basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost. Theoretical Chemistry Accounts: theory, computation and modeling, 133(2), 1-10. [More Information]
  • Morris, M., Chan, B., Radom, L. (2014). Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 118(15), 2810-2819. [More Information]

2013

  • Radom, L. (2013). A computational exploration of the stabilities of free radicals (Keynote lecture). Sixth Asia Pacific Conference on Theoretical and Computational Chemistry (APCTCC-6),  :  .
  • Goerigk, L., Karton, A., Martin, J., Radom, L. (2013). Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics, 15(19), 7028-7031. [More Information]
  • Thompson, R., Chan, B., Radom, L., Jolliffe, K., Payne, R. (2013). Chemoselective peptide ligation-desulfurization at aspartate. Angewandte Chemie (International Edition), 52(37), 9723-9727. [More Information]
  • O'Reilly, R., Karton, A., Radom, L. (2013). Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(2), 460-472. [More Information]
  • Karton, A., Chan, B., Raghavachari, K., Radom, L. (2013). Evaluation of the heats of formation of corannulene and C(60) by means of high-level theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(8), 1834-1842. [More Information]
  • Feketeova, L., Khairallah, G., Chan, B., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2013). Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine. Chemical Communications, 49(66), 7343-7345. [More Information]
  • Chan, B., Radom, L. (2013). Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(17), 3666-3675. [More Information]
  • Chan, B., Radom, L. (2013). W3X: A cost-effective post-CCSD(T) composite procedure. Journal of Chemical Theory and Computation, 9(11), 4769-4778. [More Information]

2012

  • Chan, B., Radom, L. (2012). Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(14), 3745-3752. [More Information]
  • Karton, A., O'Reilly, R., Radom, L. (2012). Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(16), 4211-4221. [More Information]
  • Chan, B., Radom, L. (2012). BDE261: A comprehensive set of high-level theoretical bond dissociation enthalpies. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(20), 4975-4986. [More Information]
  • Chan, B., Trevitt, A., Blanksby, S., Radom, L. (2012). Comment on the ionization energy of B(2)F(4). The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(36), 9214-9215. [More Information]
  • Karton, A., O'Reilly, R., Pattison, D., Davies, M., Radom, L. (2012). Computational design of effective, bioinspired HOCI antioxidants: The role of intramolecular C1(+) and H(+) shifts. Journal of the American Chemical Society, 134(46), 19240-19245. [More Information]
  • Karton, A., O'Reilly, R., Chan, B., Radom, L. (2012). Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, MPn, and SCS-MPn procedures - A caveat. Journal of Chemical Theory and Computation, 8(9), 3128-3136. [More Information]
  • Radom, L. (2012). DFT calculations on radicals (Plenary lecture). Challenges in density matrix and density functional theory,  :  .
  • Chan, B., Karton, A., Raghavachari, K., Radom, L. (2012). Heats of formation for CrO, CrO(2), and CrO(3): An extreme challenge for black-box composite procedures. Journal of Chemical Theory and Computation, 8(9), 3159-3166. [More Information]
  • Morris, M., Chan, B., Radom, L. (2012). Heteroatomic deprotonation of substituted methanes and methyl radicals: Theoretical insights into structure, stability, and thermochemistry. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(50), 12381-12387. [More Information]
  • Menon, A., Bally, T., Radom, L. (2012). Influence of connector groups on the interactions of substituents with carbon-centered radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116(41), 10203-10208. [More Information]
  • Radom, L. (2012). Influence of connector groups on the stabilities of radicals (Invited lecture). 244th National Meeting of the American Chemical Society,  :  .
  • O'Reilly, R., Karton, A., Radom, L. (2012). N-H and N-C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data. International Journal of Quantum Chemistry, 112(8), 1862-1878. [More Information]
  • Chan, B., Gill, P., Radom, L. (2012). Performance of gradient-corrected and hybrid density functional theory: Role of the underlying local density approximation and the gradient correction. Journal of Chemical Theory and Computation, 8(12), 4899-4906. [More Information]
  • Chan, B., Del Bene, J., Radom, L. (2012). Proton-bound homodimers involving second-row atoms. Theoretical Chemistry Accounts: theory, computation and modeling, 131(2), 1088-1-1088-8. [More Information]
  • Chan, B., O'Reilly, R., Easton, C., Radom, L. (2012). Reactivities of amino acid derivatives toward hydrogen abstraction by C1 and OH. The Journal of Organic Chemistry, 77(21), 9807-9812. [More Information]
  • Bucher, D., Sandala, G., Durbeej, B., Radom, L., Smith, D. (2012). The elusive 5'-deoxyadenosyl radical in coenzyme-B(12)-mediated reactions. Journal of the American Chemical Society, 134(3), 1591-1599. [More Information]
  • Chan, B., Radom, L. (2012). W1X-1 and W1X-2: W1-quality accuracy with an order of magnitude reduction in computational cost. Journal of Chemical Theory and Computation, 8(11), 4259-4269. [More Information]
  • Radom, L. (2012). Water-catalyzed proton-transfer reactions: Identification of shortcomings in G2(MP2)-type procedures (Invited lecture). 244th National Meeting of the American Chemical Society,  :  .

2011

  • Radom, L. (2011). A computational approach to the study of free radical chemistry (Plenary lecture). Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII),  :  .
  • Radom, L. (2011). Adventures in free radical chemistry: A computational approach (Physical Chemistry Division Medal Lecture). BioPhysChem 2011,  :  .
  • Chan, B., Radom, L. (2011). Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions. Theoretical Chemistry Accounts: theory, computation and modeling, 130(2-3), 251-260. [More Information]
  • Menon, A., Henry, D., Bally, T., Radom, L. (2011). Effect of substituents on the stabilities of multiply-substituted caron-centered radicals. Organic and Biomolecular Chemistry, 9(10), 3636-3657. [More Information]
  • O'Reilly, R., Karton, A., Radom, L. (2011). Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation energies: A High-Level Quantum Chemical Study. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 115(21), 5496-5504. [More Information]
  • Chan, B., Deng, J., Radom, L. (2011). G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2). Journal of Chemical Theory and Computation, 7(1), 112-120. [More Information]
  • O'Reilly, R., Chan, B., Taylor, M., Ivanic, S., Bacskay, G., Easton, C., Radom, L. (2011). Hydrogen Abstraction by Chlorine Atom from Amino Acids: Remarkable Influence of Polar Effects on Regioselectivity. Journal of the American Chemical Society, 133(41), 16553-16559. [More Information]
  • Radom, L. (2011). Hydrogen abstraction by chlorine atom from amino acids: The remarkable influence of polar effects on regioselectivity (Invited lecture). Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011),  :  .
  • Nagy, P., Karton, A., Betz, A., Peskin, A., Pace, P., O'Reilly, R., Hampton, M., Radom, L., Winterbourn, C. (2011). Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide: A Kinetic and Computational Study. Journal of Biological Chemistry, 286(20), 18048-18055. [More Information]
  • Chan, B., Morris, M., Radom, L. (2011). O-H Bond Dissociation Energies. Australian Journal of Chemistry: an international journal for chemical science, 64(4), 394-402. [More Information]
  • Chan, B., Radom, L. (2011). Obtaining good performance with triple-zeta-type basis sets in double-hybrid density functional theory procedures. Journal of Chemical Theory and Computation, 7(9), 2852-2863.
  • Pattison, D., O'Reilly, R., Skaff, O., Radom, L., Anderson, R., Davies, M. (2011). One-electron Reduction of N-chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom Formation. Chemical Research in Toxicology, 24(3), 371-382. [More Information]
  • Radom, L. (2011). Some shared adventures on potential energy surfaces (Invited lecture). Symposium on Theoretical and Computational Chemical Physics in Honour of Professor Michael Collins,  :  .
  • Chalyavi, N., Bacskay, G., Menon, A., Troy, T., Davis, N., Radom, L., Reid, S., Schmidt, T. (2011). Spectroscopy and thermochemistry of a jet-cooled open-shell polyene: 1,4-pentadienyl radical. Journal of Chemical Physics, 135(12), 124306-(7pp). [More Information]
  • Radom, L. (2011). The contrathermodynamic abstraction of hydrogen by chlorine atom from amino acids (Invited lecture). Fifth Asia Pacific Conference on Theoretical and Computational Chemistry (APCTCC-5),  :  .
  • Troy, T., Chalyavi, N., Menon, A., O'Connor, G., Fuckel, B., Nauta, B., Radom, L., Schmidt, T. (2011). The spectroscopy and thermochemistry of phenylallyl radical chromophores. Chemical Science, 2(9), 1755-1765. [More Information]

2010

  • Chan, B., Radom, L. (2010). A computational study of methanol-to-hydrocarbon conversion - Towards the design of a low-barrier process. Canadian Journal of Chemistry, 88(8), 866-876.
  • Radom, L. (2010). Adventures in free radical chemistry: A computation approach (Plenary lecture). EUCHEM 2010 Conference on Organic Free Radicals,  :  .
  • Radom, L. (2010). Adventures in free radical chemistry: A computational approach. Molecular Modelling 2010: Advances in Biomolecular and Materials Modelling,  :  .
  • Radom, L. (2010). Analysis of the effect of multiple substitution on the stability of carbon-centered radicals (Invited lecture). Symposium on computational quantum chemistry: Theory and interactions with experiment,  :  .
  • Radom, L. (2010). Fritz down under (Invited lecture). Molecular Quantum Mechanics 2010: An International Conference in Honor or Professor Henry F. Schaefer,  :  .
  • Chan, B., Coote, M., Radom, L. (2010). G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the treatment of medium-sized radicals. Journal of Chemical Theory and Computation, 6(9), 2647-2653.
  • Meyer, M., Chan, B., Radom, L., Kass, S. (2010). Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C≡Cˉ. Angewandte Chemie (International Edition), 49(30), 5161-5164. [More Information]
  • Sandala, G., Smith, D., Radom, L. (2010). Modeling the reactions catalyzed by coenzyme B12-dependent enzymes. Accounts Of Chemical Research, 43(5), 642-651. [More Information]
  • Radom, L. (2010). Structure and mechanism in free radical chemistry: A computational approach (Invited lecture). Perspectives of a radical chemistry: A symposium in honour of Professor Athel Beckwith's 80th birthday,  :  .

2009

  • Radom, L. (2009), 2009 Lowdin Lecture: Chemistry without test-tubes: The mechanism of action of coenzyme B(12).
  • O'Reilly, R., Radom, L. (2009). Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles. Organic Letters, 11(6), 1325-1328.
  • Taylor, M., Ivanic, S., Wood, G., Easton, C., Bacskay, G., Radom, L. (2009). Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(43), 11817-11832. [More Information]
  • Zhong, G., Chan, B., Radom, L. (2009). Low Barrier Hydrogenolysis of the Carbon-Heteroatom Bond As Catalyzed by HAIF(4). Organic Letters, 11(3), 749-751.
  • Chan, B., Radom, L. (2009). New record for the strongest base. 237th ACS National Meeting. N/A.
  • Durbeej, B., Sandala, G., Bucher, D., Smith, D., Radom, L. (2009). On the importance of ribose orientation in the substrate activation of the coenzyme B(-12)-dependent mutases. Chemistry: A European Journal, 15(34), 8578-8585. [More Information]
  • Sandala, G., Kovacevic, B., Baric, D., Smith, D., Radom, L. (2009). On the reaction of glycerol dehydratase with but-3-ene-1,2-diol. Chemistry: A European Journal, 15(19), 4865-4873. [More Information]
  • Graham, D., Menon, A., Goerigk, L., Grimme, S., Radom, L. (2009). Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(36), 9861-9873.
  • Radom, L. (2009). Organic free radicals Ottawa: A celebration of the 80th birthday of Keith Ingold. Organic free radicals Ottawa: A celebration of the 80th birthday of Keith Ingold, N/A: N/A.
  • Chan, B., Del Bene, J., Radom, L. (2009). Structures and energies of strong cationic hydrogen bonds. Molecular Modelling (MM) 2009 Conference. Association of Molecular Modellers of Australasia.
  • Mintz, B., Chan, B., Sullivan, M., Buesgen, T., Scott, A., Kass, S., Radom, L., Wilson, A. (2009). Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(34), 9501-9510.
  • Chan, B., Radom, L. (2009). The curious case of metal oxides. ARC Free Radical Winter Carnival. ARC Centre of Excellence for Free Radical Chemistry and Biotechnology.
  • Radom, L. (2009). The mechanism of action of co-enzyme B(12). Seminar presented at the University of Fribourg, N/A: N/A.
  • Radom, L., Smith, D., Sandala, G., Wetmore, S., Kovacevic, B., Baric, D., Durbeej, B., Bucher, D., Coote, M., Golding, B., et al (2009). The mechanism of action of coenzyme B12: A computational approach (Invited lecture). Third Adriatic Meeting on Computational Solutions in the Life Sciences, Zagreb, Croatia: Centre for Computational Solutions in the Life Sciences, Ruder Boskovic Institute.
  • Radom, L. (2009). The role of radicals in coenzyme-B(12)-mediated reactions: A computational approach. International Conference on simulations and Dynamics for Nanoscale and Biological Systems, N/A: N/A.
  • Radom, L. (2009). The role of radicals in coenzyme-B12-mediated reactions: A computational approach (Invited lecture). 7th Canadian Computational Chemistry Conference, N/A: N/A.
  • Radom, L. (2009). Transition-metal-free hydrogenation and hydrogenolysis: A computational approach. Seminar presented at Uppsala University, N/A: N/A.
  • Radom, L. (2009). Transition-metal-free hydrogenation and hydrogenolysis: A computational approach (Plenary Lecture). Modeling '09 (Model(l)ing '09), Germany.
  • Radom, L. (2009). Transitional-metal-free hydrogenation and hydrogenolysis: A computational approach. Seminar presented at the Rudjer Boskovic Institute, N/A: N/A.
  • Chan, B., Del Bene, J., Radom, L. (2009). What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond? Molecular Physics: an international journal in the field of chemical physics, 107(8-12), 1095-1105.

2008

  • Menon, A., Radom, L. (2008). Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Møller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112(50), 13225-13230.
  • Tian, Z., Chan, B., Sullivan, M., Radom, L., Kass, S. (2008). Lithium monoxide anion: A ground-state triplet with the strongest base to date. Proceedings of the National Academy of Sciences (PNAS) of the United States of America, 105(22), 7647-7651.
  • Wood, G., Gordon, M., Radom, L., Smith, D. (2008). Nature of Glycine and Its alpha-Carbon Radical in Aqueous Solution: A Theoretical Investigation. Journal of Chemical Theory and Computation, 4(10), 1788-1794.
  • Sandala, G., Smith, D., Radom, L. (2008). The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis. Journal of the American Chemical Society, 130(32), 10684-10690.
  • Chan, B., Radom, L. (2008). Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene. Journal of the American Chemical Society, 130(30), 9790-9799.

2007

  • Merrick, J., Moran, D., Radom, L. (2007). An evaluation of harmonic vibrational frequency scale factors. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(45), 11683-11700.
  • Menon, A., Wood, G., Moran, D., Radom, L. (2007). Bond dissociation energies and radical stabilization energies: An assessment of contemporary theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(51), 13638-13644.
  • Zhong, G., Chan, B., Radom, L. (2007). Hydrogenation of simple aromatic molecules: A computational study of the mechanism. Journal of the American Chemical Society, 129(4), 924-933.
  • Chan, B., Del Bene, J., Radom, L. (2007). Proton-Bound Homodimers: How Are the Binding Energies Related to Proton Affinities? Journal of the American Chemical Society, 129(40), 12197-12199.
  • Sandala, G., Smith, D., Marsh, E., Radom, L. (2007). Toward an improved understanding of the glutamate mutase system. Journal of the American Chemical Society, 129(6), 1623-1633.
  • Zhong, G., Chan, B., Radom, L. (2007). Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study. Journal of Molecular Structure: THEOCHEM, 811(1-3), 13-17.
  • Chan, B., Radom, L. (2007). Uncatalyzed transfer hydrogenation of quinones and related systems: A theoretical mechanistic study. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(28), 6456-6467.

2006

  • Wood, G., Radom, L., Petersson, G., Barnes, E., Frisch, M., Montgomery, J. (2006). A restricted-open-shell complete-basis-set model chemistry. Journal of Chemical Physics, 125(9), 094106-1-094106-16.
  • Hemelsoet, K., Moran, D., Van Speybroeck, V., Waroquier, M., Radom, L. (2006). An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(28), 8942-8951.
  • Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Moran, D., Radom, L. (2006). An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine. Chemistry: A European Journal, 12(26), 6787-6796. [More Information]
  • Chan, B., Radom, L. (2006). Design of effective zeolite catalysts for the complete hydrogenation of CO2. Journal of the American Chemical Society, 128(16), 5322-5323.
  • Wood, G., Easton, C., Rauk, A., Davies, M., Radom, L. (2006). Effect of side chains on competing pathways for beta-scission reactions of peptide-backbone alkoxyl radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(34), 10316-10323. [More Information]
  • Wee, S., Mortimer, A., Moran, D., Wright, S., Barlow, C., O'Hair, R., Radom, L., Easton, C. (2006). Gas-phase regiocontrolled generation of charged amino acid and peptide radicals. Chemical Communications, 2006 (40), 4233-4235.
  • Sandala, G., Smith, D., Radom, L. (2006). In Search of Radical Intermediates in the Reactions Catalyzed by Lysine 2,3-Aminomutase and Lysine 5,6-Aminomutase. Journal of the American Chemical Society, 128(50), 16004-16005.
  • Sandala, G., Smith, D., Coote, M., Golding, B., Radom, L. (2006). Insights into the hydrogen-abstraction reactions of diol dehydratase: Relevance to the catalytic mechanism and suicide inactivation. Journal of the American Chemical Society, 128(10), 3433-3444.
  • Barlow, C., Moran, D., Radom, L., McFadyen, W., O'Hair, R. (2006). Metal-mediated formation of gas-phase amino acid radical cations. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(27), 8304-8315.
  • Moran, D., Jacob, R., Wood, G., Coote, M., Davies, M., O'Hair, R., Easton, C., Radom, L. (2006). Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer. Helvetica Chimica Acta, 89(10), 2254-2272.
  • Sandala, G., Smith, D., Coote, M., Radom, L. (2006). Suicide inactivation in the coenzyme B12-dependent enzyme diol dehydratase. In Kevin J Naidoo, John Brady, Martin J Field, Jiali Gao and Michael Hann (Eds.), Modelling Molecular Structure and Reactivity in Biological Systems, (pp. 174-180). United Kingdom: Royal Society of Chemistry.
  • Hemelsoet, K., Van Speybroeck, V., Moran, D., Marin, G., Radom, L., Waroquier, M. (2006). Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110(50), 13624-13631.
  • Miller, D., Smith, D., Chan, B., Radom, L. (2006). Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures. Molecular Physics: an international journal in the field of chemical physics, 104(5 to 7), 777-794.

2005

  • Chan, B., Radom, L. (2005). Base-catalyzed hydrogenation: Rationalizing the effects of catalyst and substrate structures and solvation. Journal of the American Chemical Society, 127(8), 2443-2454.
  • Wood, G., Moran, D., Jacob, R., Radom, L. (2005). Bond dissociation energies and radical stabilization energies associated with model peptide-backbone radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(28), 6318-6325.
  • Sandala, G., Smith, D., Radom, L. (2005). Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase. Journal of the American Chemical Society, 127(24), 8856-8864.
  • Wood, G., Rauk, A., Radom, L. (2005). Modeling beta-scission reactions of peptide backbone alkoxy radicals: Backbone C-C bond fission. Journal of Chemical Theory and Computation, 1(5), 889-899.
  • Chan, B., Del Bene, J., Elguero, J., Radom, L. (2005). On the relationship between the preferred site of hydrogen bonding and protonation. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(24), 5509-5517.
  • Haworth, N., Sullivan, M., Radom, L., Wilson, A., Martin, J. (2005). Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(40), 9156-9168.
  • Izgorodina, E., Coote, M., Radom, L. (2005). Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A surprising shortcoming of density functional theory. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(33), 7558-7566.
  • Corral, I., Mo, O., Yanez, M., Radom, L. (2005). Why are the Ca2+ and K+ binding energies of formaldehyde and ammonia reversed with respect to their proton affinities? The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109(30), 6735-6742.

2004

  • Henry, D., Coote, M., Gomez-Balderas, R., Radom, L. (2004). Comparison Of The Kinetics And Thermodynamics For Methyl Radical Addition To C=C, C=O, And C=S Double Bonds. Journal of the American Chemical Society, 126(6), 1732-1740.
  • Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Radom, L. (2004). Gas-Phase Reactions Between Urea And Ca²+: The Importance Of Coulomb Explosions. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108(46), 10080-10088.
  • Barratt, B., Easton, C., Henry, D., Li, I., Radom, L., Simpson, J. (2004). Inhibition Of Peptidylglycine Alpha-Amidating Monooxygenase By Exploitation Of Factors Affecting The Stability And Ease Of Formation Of Glycyl Radicals. Journal of the American Chemical Society, 126(41), 13306-13311.
  • Gomez-Balderas, R., Coote, M., Henry, D., Radom, L. (2004). Reliable Theoretical Procedures For Calculating The Rate Of Methyl Radical Addition To Carbon-Carbon Double And Triple Bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108(15), 2874-2883.
  • Coote, M., Radom, L. (2004). Substituent Effects In Xanthate-Mediated Polymerization Of Vinyl Acetate: Ab Initio Evidence For An Alternative Fragmentation Pathway. Macromolecules, 37(2), 590-596.
  • Sandala, G., Smith, D., Coote, M., Radom, L. (2004). Suicide Inactivation Of Dioldehydratase By Glycolaldehyde And Chloroacetaldehyde: An Examination Of The Reaction Mechanism. Journal of the American Chemical Society, 126(39), 12206-12207.
  • Topf, M., Sandala, G., Smith, D., Schofield, C., Easton, C., Radom, L. (2004). The Unusual Bifunctional Catalysis Of Epimerization And Desaturation By Carbapenem Synthase. Journal of the American Chemical Society, 126(32), 9932-9933.
  • Coote, M., Pross, A., Radom, L. (2004). Understanding Alkyl Substituent Effects In R-O Bond Dissociation Reactions In Open- And Closed-Shell Systems. In Erkki J. Brandas & Eugene S. Kryachko (Eds.), Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Lowdin, Volume 3, (pp. 563-579). Dordrecht: Kluwer Academic Publishers.
  • Chan, B., Radom, L. (2004). Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study Of The Hydrogenation Of Ethene. Australian Journal of Chemistry: an international journal for chemical science, 57(7), 659-663.

2003

  • Coote, M., Radom, L. (2003). Ab initio evidence for slow fragmentation in RAFT polymerization. Journal of the American Chemical Society, 125(6), 1490-1491.
  • Rauk, A., Boyd, R., Boyd, S., Henry, D., Radom, L. (2003). Alkoxy radicals in the gaseous phase: beta-scission reactions and formation by radical addition to carbonyl compounds. Canadian Journal of Chemistry, 81, 431-442.
  • Coote, M., Collins, M., Radom, L. (2003). Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Molecular Physics: an international journal in the field of chemical physics, 101(9), 1329-1338.
  • Croft, A., Easton, C., Radom, L. (2003). Design of radical-resistant amino acid residues: A combined theoretical and experimental investigation. Journal of the American Chemical Society, 125(14), 4119-4124.
  • Henry, D., Sullivan, M., Radom, L. (2003). G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry. Journal of Chemical Physics, 118(11), 4849-4860.
  • Sullivan, M., Iron, M., Redfern, P., Martin, J., Curtiss, L., Radom, L. (2003). Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: surprisingly demanding targets for high-level ab initio procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(29), 5617-5630.
  • Henry, D., Beckwith, A., Radom, L. (2003). Homoanomeric effect in the 1,2-dimethoxyethyl radical. Australian Journal of Chemistry: an international journal for chemical science, 56, 429-436.
  • Corral, I., Mo, O., Yanez, M., Scott, A., Radom, L. (2003). Interactions between neutral molecules and Ca2+: an assessment of theoretical procedures. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(48), 10456-10461.
  • Wood, G., Radom, L., Henry, D. (2003). Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for .NHX radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(39), 7985-7990.
  • Collins, M., Radom, L. (2003). Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions. Journal of Chemical Physics, 118(14), 6222-6229.
  • Croft, A., Easton, C., Kociuba, K., Radom, L. (2003). Strategic use of amino acid N-substituents to limit α-carbon-centered radical formation and consequent loss of stereochemical integrity. Tetrahedron-Asymmetry, 14, 2919-2926.
  • Barner-Kowollik, C., Coote, M., Davis, T., Radom, L., Vana, P. (2003). The reversible addition–fragmentation chain transfer process and the strength and limitations of modeling: Comment on "The magnitude of the fragmentation rate coefficient". Journal of Polymer Science. Part A, Polymer Chemistry, 41(18), 2828-2832. [More Information]
  • Coote, M., Pross, A., Radom, L. (2003). Variable Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu). Organic Letters, 5(24), 4689-4692.
  • Gomez-Balderas, R., Coote, M., Henry, D., Fischer, H., Radom, L. (2003). What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes? The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107(31), 6082-6090.

2002

  • Henry, D., Parkinson, C., Radom, L. (2002). An assessment of the performance of high-level theoretical procedures in the computation of the heats of formation of small open-shell molecules. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106(34), 7927-7936.
  • Fischer, H., Radom, L. (2002). Factors controlling the addition of carbon-centered radicals to alkenes. Macromolecular Symposia, 182, 1-14.
  • Coote, M., Wood, G., Radom, L. (2002). Methyl radical addition to CdS double bonds: Kinetic versus thermodynamic preferences. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 106, 12124-12138.
  • Lee, C., Easton, C., Gebara-Coghlan, M., Radom, L., Scott, A., Simpson, G., Willis, A. (2002). Substituent effects in isoxazoles: Identification of 4-substituted isoxazoles as Michael acceptors. Royal Chemical Society. Journal. Perkin Transactions 1, 2, 2031-2038.
  • Wetmore, S., Smith, D., Bennett, J., Radom, L. (2002). Understanding the mechanism of action of B12-dependent ethanolamine ammonia-lyase: synergistic interactions at play. Journal of the American Chemical Society, 124(47), 14054-14065.

2001

  • Solling, T., Radom, L. (2001). A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons. Chemistry: A European Journal, 7(7), 1516-1524.
  • Solling, T., Pross, A., Radom, L. (2001). A high-level ab initio investigation of identity and nonidentity gas-phase SN2 reactions of halide ions with halophosphines. International Journal of Mass Spectrometry, 210/211, 1-11.
  • Wetmore, S., Scholfield, R., Smith, D., Radom, L. (2001). A theoretical investigation of the effects of electronegative substitution on the strength of C-H..N hydrogen bonds. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 8718-8726.
  • Henry, D., Parkinson, C., Mayer, P., Radom, L. (2001). Bond dissociation energies and radical stablilization energies associated with substituted methyl radicals. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 6750-6756.
  • Hartmann, M., Wetmore, S., Radom, L. (2001). C-H..X hydrogen bonds of acetylene, ethylene, and ethane with first- and second-row hydrides. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105(18), 4470-4479.
  • Wetmore, S., Smith, D., Radom, L. (2001). Catalysis by mutants of methylmalonly-CoA mutase: A theoretical rationalization for a change in the rate-determining step. ChemBioChem: a European journal of chemical biology, 12, 919-922.
  • Wetmore, S., Smith, D., Radom, L. (2001). Enzyme catalysis of 1,2-amino shifts: The cooperative action of B6, B12, and aminomutases. Journal of the American Chemical Society, 123(36), 8678-8689.
  • Fischer, H., Radom, L. (2001). Factors controlling the addition of carbon-centered radicals to alkenes - a experimental and theoretical perspective. Angewandte Chemie (International Edition), 40, 1340-1371.
  • Wetmore, S., Smith, D., Golding, B., Radom, L. (2001). Interconversion of (S)-glutamate and (2S,3S)-3-methylaspartate: A distinctive B12-dependent carbon-skeleton rearrangement. Journal of the American Chemical Society, 123(33), 7963-7972.
  • Scott, A., Platz, M., Radom, L. (2001). Singlet - triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes. Journal of the American Chemical Society, 123, 6069-6076.
  • Smith, D., Wetmore, S., Radom, L. (2001). Theoretical studies of coenzyme B12-dependent carbon-skeleton rearrangements. In Leif A Eriksson (Eds.), Theoretical Biochemistry. Process and Properties of Biological Systems, (pp. 183-214). The Netherlands: Elsevier Science.
  • Henry, D., Radom, L. (2001). Theoretical thermochemistry of radicals. In Jerzy Cioslowski (Eds.), Quantum-Mechanical Prediction of Thermochemical Data, (pp. 161-194). The Netherlands: Kluwer Academic Publishers.
  • Solling, T., Smith, D., Radom, L., Freitag, M., Gordon, M. (2001). Towards multireference equivalents of the G2 and G3 methods. Journal of Chemical Physics, 115(19), 8758-8772.
  • Smith, D., Golding, B., Radom, L. (2001). Understanding the mechanism of B12-dependent diol dehydratase: A synergistic retro-push-pull proposal. Journal of the American Chemical Society, 123(8), 1664-1675.

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