People_

Professor Emeritus Leo Radom

FAA; BSc MSc PhD Sydney; DSc ANU

Professor
ARC Australian Professorial Fellow

Phone

61 2 9351 2733

Fax

61 2 9351 3329

leo.radom@sydney.edu.au

Address

F11 - Chemistry Building

The University of Sydney

Websites

Resume

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, 2003-2014
Emeritus Professor, University of Sydney, 2015

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)
Elected to the Royal Society of NSW (2016)
Elected for a further term as President of the Asia-Pacific Association of Theoretical and Computational Chemists (2016)

Publications

By Type

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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.

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Journals

Head-Gordon, M., Gilbert, A., Loos, P., Radom, L. (2023). Introduction to the Peter M. W. Gill special issue. Molecular Physics, 121(9-10), e2219934. [More Information]
Perrin, C., Agranat, I., Bagno, A., Braslavsky, S., Fernandes, P., Gal, J., Lloyd-Jones, G., Mayr, H., Murdoch, J., Nudelman, N., Radom, L., et al (2022). Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021). Pure and Applied Chemistry, 94(4), 353--534. [More Information]
Chan, B., Radom, L. (2019). An ONIOM Investigation of the Effect of Conformation on Bond Dissociation Energies in Peptides. Journal of Computational Chemistry, 40(1), 82-88. [More Information]
Carroll, L., Karton, A., Radom, L., Davies, M., Pattison, D. (2019). Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology, 32(3), 513-525. [More Information]
Kovacevic, B., Baric, D., Babic, D., Bilic, L., Hanzevacki, M., Sandala, G., Radom, L., Smith, D. (2018). Computational tale of two enzymes: Glycerol dehydration with or without B12. Journal of the American Chemical Society, 140(27), 8487-8496. [More Information]
Chan, B., Easton, C., Radom, L. (2018). Effect of hydrogen bonding and partial deprotonation on the oxidation of peptides. The Journal of Physical Chemistry A, 122(6), 1741-1746. [More Information]
Chan, B., Radom, L. (2018). Modelling the effect of conformation on hydrogen-atom abstraction from peptides. Australian Journal of Chemistry, 71(4), 257-264. [More Information]
Chan, B., Rintelman, J., Wood, G., Radom, L., Gordon, M. (2018). Solvation of the glycyl radical. The Journal of Physical Chemistry A, 122(36), 7212-7217. [More Information]
Mitchell, N., Sayers, J., Kulkarni, S., Clayton, D., Goldys, A., Ripoll-Rozada, J., Barbosa Pereira, P., Chan, B., Radom, L., Payne, R. (2017). Accelerated protein synthesis via one-pot ligation-deselenization chemistry. Chem, 2(5), 703-715. [More Information]
Hush, N., Radom, L. (2017). David Parker Craig 1919-2015. Historical Records of Australian Science, 28(2), 159-170. [More Information]
O'Connor, G., Chan, B., Sanelli, J., Cergol, K., Dryza, V., Payne, R., Bieske, E., Radom, L., Schmidt, T. (2017). Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry. Chemical Science, 8(2), 1186-1194. [More Information]
Chan, B., Moran, D., Easton, C., Radom, L. (2017). Impact of hydrogen bonding on the susceptibility of peptides to oxidation. Chemistry: An Asian Journal, 12(13), 1485-1489. [More Information]
Feketeova, L., Chan, B., Khairallah, G., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2017). Watson-Crick base pair radical cation as a model for oxidative damage in DNA. Journal of Physical Chemistry Letters, 8(13), 3159-3165. [More Information]
Chan, B., Karton, A., Easton, C., Radom, L. (2016). Alpha-hydrogen abstraction by OH and SH radicals from amino acids and their peptide derivatives. Journal of Chemical Theory and Computation, 12(4), 1606-1613. [More Information]
Easton, M., Chan, B., Masters, A., Radom, L., Maschmeyer, T. (2016). Beyond the halogen bound: Examining the limits of extended polybromide networks through quantum-chemical investigations. Chemistry: An Asian Journal, 11(5), 682-686. [More Information]
Easton, M., Ward, A., Chan, B., Radom, L., Masters, A., Maschmeyer, T. (2016). Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts. Physical Chemistry Chemical Physics, 18(10), 7251-7260. [More Information]
Chan, B., Radom, L. (2016). Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols. Journal of Chemical Theory and Computation, 12(8), 3774-3780. [More Information]
Krechkivska, O., Wilcox, C., Troy, T., Nauta, K., Chan, B., Jacob, R., Reid, S., Radom, L., Schmidt, T., Kable, S. (2016). Hydrogen-atom attack on phenol and toluene is ortho-directed. Physical Chemistry Chemical Physics, 18(12), 8625-8636. [More Information]
Wetmore, S., Radom, L. (2016). Introduction. Canadian Journal of Chemistry, 94(12), vii-viii. [More Information]
Chan, B., Goerigk, L., Radom, L. (2016). On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals. Journal of Computational Chemistry, 37(2), 183-193. [More Information]
Karimi, M., Ignasiak, M., Chan, B., Croft, A., Radom, L., Schiesser, C., Pattison, D., Davies, M. (2016). Oxidation of disulphide bonds is markedly affected by structure and environment: Implications for protein modification. Free Radical Biology and Medicine, 96(S1), S22-S31. [More Information]
Poad, B., Reed, N., Hansen, C., Trevitt, A., Blanksby, S., Mackay, E., Sherburn, M., Chan, B., Radom, L. (2016). Preparation of an ion with the highest calculated proton affinity: Ortho-diethynylbenzene dianion. Chemical Science, 7(9), 6245-6250. [More Information]
Karimi, M., Ignasiak, M., Chan, B., Croft, A., Radom, L., Schiesser, C., Pattison, D., Davies, M. (2016). Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability. Scientific Reports, 6, 1-12. [More Information]
Chan, B., Karton, A., Raghavachari, K., Radom, L. (2016). Restricted-Open-Shell G4(MP2)-Type Procedures. The Journal of Physical Chemistry A, 120(46), 9299-9304. [More Information]
Osburn, S., Chan, B., Ryzhov, V., Radom, L., O'Hair, R. (2016). Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach. The Journal of Physical Chemistry A, 120(41), 8184-8189. [More Information]
Yu, C., Radom, L., Wong, M. (2016). Seventh Asia-Pacific conference of theoretical and computational chemistry (APCTCC7). Australian Journal of Chemistry, 69(9), 931-932. [More Information]
Feketeova, L., Chan, B., Khairallah, G., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2015). Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation. Physical Chemistry Chemical Physics, 17(39), 25837-25844. [More Information]
Krechkivska, O., Wilcox, C., Chan, B., Jacob, R., Liu, Y., Nauta, K., Kable, S., Radom, L., Schmidt, T. (2015). H and D attachment to naphthalene: Spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations. The Journal of Physical Chemistry A, 119(13), 3225-3232. [More Information]
Amos, R., Heinroth, F., Chan, B., Ward, A., Zheng, S., Haynes, B., Easton, C., Masters, A., Maschmeyer, T., Radom, L. (2015). Hydrogen from Formic Acid via Its Selective Disproportionation over Nanodomain-Modified Zeolites. ACS Catalysis, 5(7), 4353-4362. [More Information]
Amos, R., Chan, B., Easton, C., Radom, L. (2015). Hydrogen-atom abstraction from a model amino acid: Dependence on the attacking radical. The Journal of Physical Chemistry B, 119(3), 783-788. [More Information]
Chan, B., Easton, C., Radom, L. (2015). Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions. The Journal of Physical Chemistry A, 119(16), 3843-3847. [More Information]
Mitchell, N., Malins, L., Liu, X., Thompson, R., Chan, B., Radom, L., Payne, R. (2015). Rapid additive-free selenocystine-selenoester peptide ligation. Journal of the American Chemical Society, 137(44), 14011-14014. [More Information]
Chan, B., Radom, L. (2015). W2X and W3X-L: Cost-effective approximations to W2 and W4 and kJ mol-1 accuracy. Journal of Chemical Theory and Computation, 11(5), 2109-2119. [More Information]
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, 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 A, 118(15), 2810-2819. [More Information]
Amos, R., Heinroth, F., Chan, B., Zheng, S., Haynes, B., Easton, C., Masters, A., Radom, L., Maschmeyer, T. (2014). Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate - A Non-Transition-Metal Catalysis System. Angewandte Chemie - International Edition, 53(42), 11275-11279. [More Information]
Chan, B., Gilbert, A., Gill, P., Radom, L. (2014). Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. Journal of Chemical Theory and Computation, 10(9), 3777-3783. [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 A, 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 A, 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 A, 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 A, 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 A, 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 A, 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 A, 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 A, 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 A, 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, 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, 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 A, 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, 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. [More Information]
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), 124306-1-124306-7. [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. [More Information]
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. [More Information]
Meyer, M., Chan, B., Radom, L., Kass, S. (2010). Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C=C-. 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. [More Information]
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 A, 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. [More Information]
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 A, 113(36), 9861-9873. [More Information]
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 A, 113(34), 9501-9510. [More Information]
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, 107(8-12), 1095-1105. [More Information]
Menon, A., Radom, L. (2008). Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and MÃ¸ller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches. The Journal of Physical Chemistry A, 112(50), 13225-13230. [More Information]
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 of the United States of America, 105(22), 7647-7651. [More Information]
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. [More Information]
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. [More Information]
Chan, B., Radom, L. (2008). Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene. Journal of the American Chemical Society, 130(30), 9790-9799. [More Information]
Merrick, J., Moran, D., Radom, L. (2007). An evaluation of harmonic vibrational frequency scale factors. The Journal of Physical Chemistry A, 111(45), 11683-11700. [More Information]
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 A, 111(51), 13638-13644. [More Information]
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. [More Information]
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. [More Information]
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. [More Information]
Zhong, G., Chan, B., Radom, L. (2007). Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study. Computational and Theoretical Chemistry, 811(1-3), 13-17. [More Information]
Chan, B., Radom, L. (2007). Uncatalyzed transfer hydrogenation of quinones and related systems: A theoretical mechanistic study. The Journal of Physical Chemistry A, 111(28), 6456-6467. [More Information]
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. [More Information]
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 A, 110(28), 8942-8951. [More Information]
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. [More Information]
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 A, 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. [More Information]
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. [More Information]
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. [More Information]
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 A, 110(27), 8304-8315. [More Information]
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. [More Information]
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 A, 110(50), 13624-13631. [More Information]
Miller, D., Smith, D., Chan, B., Radom, L. (2006). Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures. Molecular Physics, 104(5 to 7), 777-794. [More Information]
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. [More Information]
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 A, 109(28), 6318-6325. [More Information]
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. [More Information]
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. [More Information]
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 A, 109(24), 5509-5517. [More Information]
Haworth, N., Sullivan, M., Radom, L., Wilson, A., Martin, J. (2005). Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry A, 109(40), 9156-9168. [More Information]
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 A, 109(33), 7558-7566. [More Information]
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 A, 109(30), 6735-6742. [More Information]
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. [More Information]
Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Radom, L. (2004). Gas-Phase Reactions Between Urea And CaÂ²+: The Importance Of Coulomb Explosions. The Journal of Physical Chemistry A, 108(46), 10080-10088. [More Information]
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. [More Information]
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 A, 108(15), 2874-2883. [More Information]
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. [More Information]
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. [More Information]
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. [More Information]
Chan, B., Radom, L. (2004). Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study Of The Hydrogenation Of Ethene. Australian Journal of Chemistry, 57(7), 659-663. [More Information]
Coote, M., Radom, L. (2003). Ab initio evidence for slow fragmentation in RAFT polymerization. Journal of the American Chemical Society, 125(6), 1490-1491. [More Information]
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. [More Information]
Coote, M., Collins, M., Radom, L. (2003). Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Molecular Physics, 101(9), 1329-1338. [More Information]
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. [More Information]
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. [More Information]
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 A, 107(29), 5617-5630. [More Information]
Henry, D., Beckwith, A., Radom, L. (2003). Homoanomeric effect in the 1,2-dimethoxyethyl radical. Australian Journal of Chemistry, 56, 429-436. [More Information]
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 A, 107(48), 10456-10461. [More Information]
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 A, 107(39), 7985-7990. [More Information]
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. [More Information]
Croft, A., Easton, C., Kociuba, K., Radom, L. (2003). Strategic use of amino acid N-substituents to limit Î±-carbon-centered radical formation and consequent loss of stereochemical integrity. Tetrahedron-Asymmetry, 14, 2919-2926. [More Information]
Barner-Kowollik, C., Coote, M., Davis, T., Radom, L., Vana, P. (2003). The reversible additionâ€“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 Râˆ’X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu). Organic Letters, 5(24), 4689-4692. [More Information]
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 A, 107(31), 6082-6090. [More Information]
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 A, 106(34), 7927-7936. [More Information]
Fischer, H., Radom, L. (2002). Factors controlling the addition of carbon-centered radicals to alkenes. Macromolecular Symposia, 182(0), 1-14. [More Information]
Coote, M., Wood, G., Radom, L. (2002). Methyl radical addition to CdS double bonds: Kinetic versus thermodynamic preferences. The Journal of Physical Chemistry A, 106, 12124-12138. [More Information]
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. [More Information]
Solling, T., Radom, L. (2001). A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons. Chemistry - A European Journal.
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(0), 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 A, 105(0), 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 A, 105(0), 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 A, 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, 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(0), 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.

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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., Â .
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., Â .
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), Â .
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, Gold Coast, Queensland, Australia: 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.
Radom, L., Sullivan, M., Haworth, N., Wilson, A., Curtiss, L., Martin, J. (2004). Thermochemistry of calcium-containing molecules: An examination of the performance of high-level theoretical procedures. The 228th ACS National Meeting, Washington, DC: American Chemical Society.

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Other

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

By Year

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2023

Head-Gordon, M., Gilbert, A., Loos, P., Radom, L. (2023). Introduction to the Peter M. W. Gill special issue. Molecular Physics, 121(9-10), e2219934. [More Information]

2022

Perrin, C., Agranat, I., Bagno, A., Braslavsky, S., Fernandes, P., Gal, J., Lloyd-Jones, G., Mayr, H., Murdoch, J., Nudelman, N., Radom, L., et al (2022). Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021). Pure and Applied Chemistry, 94(4), 353--534. [More Information]

2019

Chan, B., Radom, L. (2019). An ONIOM Investigation of the Effect of Conformation on Bond Dissociation Energies in Peptides. Journal of Computational Chemistry, 40(1), 82-88. [More Information]
Carroll, L., Karton, A., Radom, L., Davies, M., Pattison, D. (2019). Carnosine and carcinine derivatives rapidly react with hypochlorous acid to form chloramines and dichloramines. Chemical Research in Toxicology, 32(3), 513-525. [More Information]

2018

Kovacevic, B., Baric, D., Babic, D., Bilic, L., Hanzevacki, M., Sandala, G., Radom, L., Smith, D. (2018). Computational tale of two enzymes: Glycerol dehydration with or without B12. Journal of the American Chemical Society, 140(27), 8487-8496. [More Information]
Chan, B., Easton, C., Radom, L. (2018). Effect of hydrogen bonding and partial deprotonation on the oxidation of peptides. The Journal of Physical Chemistry A, 122(6), 1741-1746. [More Information]
Chan, B., Radom, L. (2018). Modelling the effect of conformation on hydrogen-atom abstraction from peptides. Australian Journal of Chemistry, 71(4), 257-264. [More Information]
Chan, B., Rintelman, J., Wood, G., Radom, L., Gordon, M. (2018). Solvation of the glycyl radical. The Journal of Physical Chemistry A, 122(36), 7212-7217. [More Information]

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2017

Mitchell, N., Sayers, J., Kulkarni, S., Clayton, D., Goldys, A., Ripoll-Rozada, J., Barbosa Pereira, P., Chan, B., Radom, L., Payne, R. (2017). Accelerated protein synthesis via one-pot ligation-deselenization chemistry. Chem, 2(5), 703-715. [More Information]
Hush, N., Radom, L. (2017). David Parker Craig 1919-2015. Historical Records of Australian Science, 28(2), 159-170. [More Information]
O'Connor, G., Chan, B., Sanelli, J., Cergol, K., Dryza, V., Payne, R., Bieske, E., Radom, L., Schmidt, T. (2017). Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry. Chemical Science, 8(2), 1186-1194. [More Information]
Chan, B., Moran, D., Easton, C., Radom, L. (2017). Impact of hydrogen bonding on the susceptibility of peptides to oxidation. Chemistry: An Asian Journal, 12(13), 1485-1489. [More Information]
Feketeova, L., Chan, B., Khairallah, G., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2017). Watson-Crick base pair radical cation as a model for oxidative damage in DNA. Journal of Physical Chemistry Letters, 8(13), 3159-3165. [More Information]

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2016

Chan, B., Karton, A., Easton, C., Radom, L. (2016). Alpha-hydrogen abstraction by OH and SH radicals from amino acids and their peptide derivatives. Journal of Chemical Theory and Computation, 12(4), 1606-1613. [More Information]
Easton, M., Chan, B., Masters, A., Radom, L., Maschmeyer, T. (2016). Beyond the halogen bound: Examining the limits of extended polybromide networks through quantum-chemical investigations. Chemistry: An Asian Journal, 11(5), 682-686. [More Information]
Easton, M., Ward, A., Chan, B., Radom, L., Masters, A., Maschmeyer, T. (2016). Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts. Physical Chemistry Chemical Physics, 18(10), 7251-7260. [More Information]
Chan, B., Radom, L. (2016). Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols. Journal of Chemical Theory and Computation, 12(8), 3774-3780. [More Information]
Krechkivska, O., Wilcox, C., Troy, T., Nauta, K., Chan, B., Jacob, R., Reid, S., Radom, L., Schmidt, T., Kable, S. (2016). Hydrogen-atom attack on phenol and toluene is ortho-directed. Physical Chemistry Chemical Physics, 18(12), 8625-8636. [More Information]
Wetmore, S., Radom, L. (2016). Introduction. Canadian Journal of Chemistry, 94(12), vii-viii. [More Information]
Chan, B., Goerigk, L., Radom, L. (2016). On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals. Journal of Computational Chemistry, 37(2), 183-193. [More Information]
Karimi, M., Ignasiak, M., Chan, B., Croft, A., Radom, L., Schiesser, C., Pattison, D., Davies, M. (2016). Oxidation of disulphide bonds is markedly affected by structure and environment: Implications for protein modification. Free Radical Biology and Medicine, 96(S1), S22-S31. [More Information]
Poad, B., Reed, N., Hansen, C., Trevitt, A., Blanksby, S., Mackay, E., Sherburn, M., Chan, B., Radom, L. (2016). Preparation of an ion with the highest calculated proton affinity: Ortho-diethynylbenzene dianion. Chemical Science, 7(9), 6245-6250. [More Information]
Karimi, M., Ignasiak, M., Chan, B., Croft, A., Radom, L., Schiesser, C., Pattison, D., Davies, M. (2016). Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability. Scientific Reports, 6, 1-12. [More Information]
Chan, B., Karton, A., Raghavachari, K., Radom, L. (2016). Restricted-Open-Shell G4(MP2)-Type Procedures. The Journal of Physical Chemistry A, 120(46), 9299-9304. [More Information]
Osburn, S., Chan, B., Ryzhov, V., Radom, L., O'Hair, R. (2016). Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach. The Journal of Physical Chemistry A, 120(41), 8184-8189. [More Information]
Yu, C., Radom, L., Wong, M. (2016). Seventh Asia-Pacific conference of theoretical and computational chemistry (APCTCC7). Australian Journal of Chemistry, 69(9), 931-932. [More Information]

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2015

Feketeova, L., Chan, B., Khairallah, G., Steinmetz, V., Maitre, P., Radom, L., O'Hair, R. (2015). Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation. Physical Chemistry Chemical Physics, 17(39), 25837-25844. [More Information]
Krechkivska, O., Wilcox, C., Chan, B., Jacob, R., Liu, Y., Nauta, K., Kable, S., Radom, L., Schmidt, T. (2015). H and D attachment to naphthalene: Spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations. The Journal of Physical Chemistry A, 119(13), 3225-3232. [More Information]
Amos, R., Heinroth, F., Chan, B., Ward, A., Zheng, S., Haynes, B., Easton, C., Masters, A., Maschmeyer, T., Radom, L. (2015). Hydrogen from Formic Acid via Its Selective Disproportionation over Nanodomain-Modified Zeolites. ACS Catalysis, 5(7), 4353-4362. [More Information]
Amos, R., Chan, B., Easton, C., Radom, L. (2015). Hydrogen-atom abstraction from a model amino acid: Dependence on the attacking radical. The Journal of Physical Chemistry B, 119(3), 783-788. [More Information]
Chan, B., Easton, C., Radom, L. (2015). Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions. The Journal of Physical Chemistry A, 119(16), 3843-3847. [More Information]
Mitchell, N., Malins, L., Liu, X., Thompson, R., Chan, B., Radom, L., Payne, R. (2015). Rapid additive-free selenocystine-selenoester peptide ligation. Journal of the American Chemical Society, 137(44), 14011-14014. [More Information]
Chan, B., Radom, L. (2015). W2X and W3X-L: Cost-effective approximations to W2 and W4 and kJ mol-1 accuracy. Journal of Chemical Theory and Computation, 11(5), 2109-2119. [More Information]

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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, 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 A, 118(15), 2810-2819. [More Information]
Amos, R., Heinroth, F., Chan, B., Zheng, S., Haynes, B., Easton, C., Masters, A., Radom, L., Maschmeyer, T. (2014). Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate - A Non-Transition-Metal Catalysis System. Angewandte Chemie - International Edition, 53(42), 11275-11279. [More Information]
Chan, B., Gilbert, A., Gill, P., Radom, L. (2014). Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. Journal of Chemical Theory and Computation, 10(9), 3777-3783. [More Information]

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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 A, 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 A, 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 A, 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]

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2012

Chan, B., Radom, L. (2012). Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. The Journal of Physical Chemistry A, 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 A, 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 A, 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 A, 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., Â .
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 A, 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 A, 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, 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., Â .

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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, 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 A, 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, 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. [More Information]
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), 124306-1-124306-7. [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), Â .
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]

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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. [More Information]
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. [More Information]
Meyer, M., Chan, B., Radom, L., Kass, S. (2010). Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C=C-. 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, .

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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. [More Information]
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 A, 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. [More Information]
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 A, 113(36), 9861-9873. [More Information]
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, Gold Coast, Queensland, Australia: 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 A, 113(34), 9501-9510. [More Information]
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, 107(8-12), 1095-1105. [More Information]

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2008

Menon, A., Radom, L. (2008). Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and MÃ¸ller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches. The Journal of Physical Chemistry A, 112(50), 13225-13230. [More Information]
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 of the United States of America, 105(22), 7647-7651. [More Information]
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. [More Information]
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. [More Information]
Chan, B., Radom, L. (2008). Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene. Journal of the American Chemical Society, 130(30), 9790-9799. [More Information]

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2007

Merrick, J., Moran, D., Radom, L. (2007). An evaluation of harmonic vibrational frequency scale factors. The Journal of Physical Chemistry A, 111(45), 11683-11700. [More Information]
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 A, 111(51), 13638-13644. [More Information]
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. [More Information]
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. [More Information]
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. [More Information]
Zhong, G., Chan, B., Radom, L. (2007). Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study. Computational and Theoretical Chemistry, 811(1-3), 13-17. [More Information]
Chan, B., Radom, L. (2007). Uncatalyzed transfer hydrogenation of quinones and related systems: A theoretical mechanistic study. The Journal of Physical Chemistry A, 111(28), 6456-6467. [More Information]

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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. [More Information]
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 A, 110(28), 8942-8951. [More Information]
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. [More Information]
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 A, 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. [More Information]
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. [More Information]
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. [More Information]
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 A, 110(27), 8304-8315. [More Information]
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. [More Information]
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 A, 110(50), 13624-13631. [More Information]
Miller, D., Smith, D., Chan, B., Radom, L. (2006). Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures. Molecular Physics, 104(5 to 7), 777-794. [More Information]

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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. [More Information]
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 A, 109(28), 6318-6325. [More Information]
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. [More Information]
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. [More Information]
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 A, 109(24), 5509-5517. [More Information]
Haworth, N., Sullivan, M., Radom, L., Wilson, A., Martin, J. (2005). Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry A, 109(40), 9156-9168. [More Information]
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 A, 109(33), 7558-7566. [More Information]
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 A, 109(30), 6735-6742. [More Information]

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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. [More Information]
Corral, I., Mo, O., Yanez, M., Salpin, J., Tortajada, J., Radom, L. (2004). Gas-Phase Reactions Between Urea And CaÂ²+: The Importance Of Coulomb Explosions. The Journal of Physical Chemistry A, 108(46), 10080-10088. [More Information]
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. [More Information]
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 A, 108(15), 2874-2883. [More Information]
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. [More Information]
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. [More Information]
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. [More Information]
Radom, L., Sullivan, M., Haworth, N., Wilson, A., Curtiss, L., Martin, J. (2004). Thermochemistry of calcium-containing molecules: An examination of the performance of high-level theoretical procedures. The 228th ACS National Meeting, Washington, DC: American Chemical Society.
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, 57(7), 659-663. [More Information]

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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. [More Information]
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. [More Information]
Coote, M., Collins, M., Radom, L. (2003). Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Molecular Physics, 101(9), 1329-1338. [More Information]
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. [More Information]
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. [More Information]
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 A, 107(29), 5617-5630. [More Information]
Henry, D., Beckwith, A., Radom, L. (2003). Homoanomeric effect in the 1,2-dimethoxyethyl radical. Australian Journal of Chemistry, 56, 429-436. [More Information]
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 A, 107(48), 10456-10461. [More Information]
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 A, 107(39), 7985-7990. [More Information]
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. [More Information]
Croft, A., Easton, C., Kociuba, K., Radom, L. (2003). Strategic use of amino acid N-substituents to limit Î±-carbon-centered radical formation and consequent loss of stereochemical integrity. Tetrahedron-Asymmetry, 14, 2919-2926. [More Information]
Barner-Kowollik, C., Coote, M., Davis, T., Radom, L., Vana, P. (2003). The reversible additionâ€“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 Râˆ’X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu). Organic Letters, 5(24), 4689-4692. [More Information]
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 A, 107(31), 6082-6090. [More Information]

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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 A, 106(34), 7927-7936. [More Information]
Fischer, H., Radom, L. (2002). Factors controlling the addition of carbon-centered radicals to alkenes. Macromolecular Symposia, 182(0), 1-14. [More Information]
Coote, M., Wood, G., Radom, L. (2002). Methyl radical addition to CdS double bonds: Kinetic versus thermodynamic preferences. The Journal of Physical Chemistry A, 106, 12124-12138. [More Information]
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. [More Information]

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2001

Solling, T., Radom, L. (2001). A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons. Chemistry - A European Journal.
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(0), 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 A, 105(0), 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 A, 105(0), 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 A, 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, 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(0), 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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Selected Grants

2017

Maintaining Intersect member access to the NCI peak supercomputing facility, Hawkes E, Wilkins M, Ferry M, Lewis G, Radom L, Muller D, Ford M, Kennedy E, Cairns M, Samali B, Anderson I, Lee S, Unmack P, King G, Smith B, Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF)

2015

Maintaining and enhancing merit-based access to the NCI National Facility, Botten L, Pitman A, Muller D, Coote M, Leinweber D, Greentree A, Mark A, Hogg A, Zanotti J, Smith S, Bernhardt D, Russo S, Soria J, Izgorodina E, Radom L, Stampfl C, Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF)
Exploitation of unusual patterns of reactivity of peptides towards radicals, Easton C, Radom L, Australian Research Council (ARC)/Discovery Projects (DP)

2013

Renewing Intersects share of the National Computational Infrastructures peak facility, Lewis G, Muller D, Radom L, Stampfl C, Reimers J, Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF)

2011

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)

2010

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 A, Rose A, Gillies S, Harrison P, Waters D, Leedham G, Murison R, Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF)
Computational studies of processes related to organic nanostructure formation on silicone surfaces, Radom L, DiLabio G, DVC Research/International Visiting Research Fellowship (IVRF)

2009

Hydrogen Bonding, Hydrogen Transfer, Hydrogenation and Hydrogenolysis: A Computational Quantum Chemistry Investigation, Radom L, Australian Research Council (ARC)/Discovery Projects (DP)

2007

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

2005

Acquisition of a large memory high performance computing system for the ac3 Research Consortium, Botten L, McPhedran R, Radom L, Robinson P, Stampfl C, Australian Research Council (ARC)/Linkage Infrastructure, Equipment and Facilities (LIEF)
Free Radical Chemistry and Biotechnology, Davies M, Davies M, Radom L, Australian Research Council (ARC)/ARC Centres of Excellence
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, Davies M, Radom L, Australian Research Council (ARC)/ARC Centres of Excellence

2004

Free Radicals in Chemistry and Biology: A Computational Quantum Chemistry Investigation, Radom L, Australian Research Council (ARC)/Discovery Projects (DP)

2002

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

Faculty of Science

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Professor Emeritus Leo Radom

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Four winners at RACI awards

Three RACI awards for our chemistry researchers