Publications for Leo Radom
Publications for Leo Radom
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. <a
href="http://dx.doi.org/10.1021/acs.jctc.6b00007
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1002/asia.201501316"
>[More Information]</a>
3225-3232. <a
href="http://dx.doi.org/10.1021/acs.jpca.5b01652
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/cs501677b">[M
ore Information]</a>
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 Part B,
119(3), 783-788. <a
href="http://dx.doi.org/10.1021/jp505217q">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1039/c5cp06913k">[
More Information]</a>
Chan, B., Easton, C., Radom, L. (2015).
Outcome-changing effect of polarity reversal in
hydrogen-atom-abstraction reactions. The
Journal of Physical Chemistry Part A:
Molecules, Spectroscopy, Kinetics, Environment
and General Theory, 119(16), 3843-3847. <a
href="http://dx.doi.org/10.1021/acs.jpca.5b01890
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1039/c5cp07619f">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jacs.5b07237">[
More Information]</a>
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. <a
href="http://dx.doi.org/10.1002/jcc.23972">[Mor
e Information]</a>
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. <a
href="http://dx.doi.org/10.1039/c5cp01573a">[
More Information]</a>
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
Part A: Molecules, Spectroscopy, Kinetics,
Environment and General Theory, 119(13),
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. <a
href="http://dx.doi.org/10.1021/acs.jctc.5b00135
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1007/s00214-013-142
6-9">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp501256f">[Mo
re Information]</a>
Publications for Leo Radom
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. <a
href="http://dx.doi.org/10.1002/anie.201405360"
>[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct500506t">[Mo
re Information]</a>
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), &nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1039/c3cp00057e">[
More Information]</a>
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. <a
href="http://dx.doi.org/10.1002/anie.201304793"
>[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp310048f">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp312585r">[Mo
re Information]</a>
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.
<a
href="http://dx.doi.org/10.1039/c3cc43244k">[
More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp401248r">[Mo
re Information]</a>
Chan, B., Radom, L. (2013). W3X: A
cost-effective post-CCSD(T) composite
procedure. Journal of Chemical Theory and
Computation, 9(11), 4769-4778. <a
href="http://dx.doi.org/10.1021/ct4005323">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp3007409">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp301499y">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp302542z">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp306150u">[M
ore Information]</a>
Publications for Leo Radom
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. <a
href="http://dx.doi.org/10.1021/ja309273n">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct300603d">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct3004723">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1007/s00214-012-108
8-z">[More Information]</a>
Radom, L. (2012). DFT calculations on radicals
(Plenary lecture). Challenges in density matrix
and density functional theory, : &nbsp;.
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. <a
href="http://dx.doi.org/10.1021/ct300495m">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp3101927">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp3064245">[M
ore Information]</a>
Radom, L. (2012). Influence of connector groups
on the stabilities of radicals (Invited lecture).
244th National Meeting of the American
Chemical Society, &nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1002/qua.23210">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jo3021538">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ja207809b">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct300632p">[Mo
re Information]</a>
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, : &nbsp;.
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), &nbsp;: &nbsp;.
Radom, L. (2011). Adventures in free radical
chemistry: A computational approach (Physical
Chemistry Division Medal Lecture).
BioPhysChem 2011, &nbsp;: &nbsp;.
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.
<a
Publications for Leo Radom
href="http://dx.doi.org/10.1007/s00214-011-096
7-z">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1039/c1ob05196b">[
More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp203108e">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct100542x">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ja205962b">[Mo
re Information]</a>
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),
&nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1074/jbc.M111.23235
5">[More Information]</a>
Chan, B., Morris, M., Radom, L. (2011). O-H
Bond Dissociation Energies. Australian Journal
of Chemistry, 64(4), 394-402. <a
href="http://dx.doi.org/10.1071/CH11028">[Mor
e Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct200396x">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/tx100325z">[Mo
re Information]</a>
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, &nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1063/1.3640475">[Mo
re Information]</a>
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), : &nbsp;.
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. <a
href="http://dx.doi.org/10.1039/c1sc00247c">[M
ore Information]</a>
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.
<a
href="http://dx.doi.org/10.1139/V10-043">[Mor
e Information]</a>
Radom, L. (2010). Adventures in free radical
chemistry: A computation approach (Plenary
lecture). EUCHEM 2010 Conference on Organic
Free Radicals, &nbsp;: &nbsp;.
Radom, L. (2010). Adventures in free radical
chemistry: A computational approach. Molecular
Modelling 2010: Advances in Biomolecular and
Materials Modelling, &nbsp;: &nbsp;.
Radom, L. (2010). Analysis of the effect of
multiple substitution on the stability of
carbon-centered radicals (Invited lecture).
Publications for Leo Radom
Symposium on computational quantum
chemistry: Theory and interactions with
experiment, &nbsp;: &nbsp;.
Radom, L. (2010). Fritz down under (Invited
lecture). Molecular Quantum Mechanics 2010:
An International Conference in Honor or
Professor Henry F. Schaefer, &nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1021/ct100266u">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1002/anie.201001485"
>[More Information]</a>
Sandala, G., Smith, D., Radom, L. (2010).
Modeling the reactions catalyzed by coenzyme
B12-dependent enzymes. Accounts Of Chemical
Research, 43(5), 642-651. <a
href="http://dx.doi.org/10.1021/ar900260c">[Mo
re Information]</a>
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,
&nbsp;: &nbsp;.
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. <a
href="http://dx.doi.org/10.1021/ol900109b">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp9029437">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ol802826h">[M
ore Information]</a>
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. <a
href="http://dx.doi.org/10.1002/chem.200901002
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1002/chem.200802640
">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp9042864">[M
ore Information]</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.
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. <a
href="http://dx.doi.org/10.1021/jp9034826">[M
ore Information]</a>
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
Publications for Leo Radom
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. <a
href="http://dx.doi.org/10.1080/0026897090274
0571">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/jp803064k">[M
ore Information]</a>
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 (PNAS),
105(22), 7647-7651. <a
href="http://dx.doi.org/10.1073/pnas.080139310
5">[More Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ct8002942">[Mo
re Information]</a>
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. <a
href="http://dx.doi.org/10.1021/ja801869a">[Mo
re Information]</a>
Chan, B., Radom, L. (2008). Zeolite-Catalyzed
Hydrogenation of Carbon Dioxide and Ethene.
Journal of the American Chemical Society,
130(30), 9790-9799. <a
href="http://dx.doi.org/10.1021/ja800840q">[Mo
re Information]</a>
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.
Computational and Theoretical Chemistry,
811(1-3), 13-17.
Publications for Leo Radom
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. <a
href="http://dx.doi.org/10.1002/chem.200600127
">[More Information]</a>
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. <a
href="http://www.ncbi.nlm.nih.gov/entrez/query.
fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract
&list_uids=16928124">[More Information]</a>
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, 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.
Publications for Leo Radom
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.
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.
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.
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.
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
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, 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, 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.
Publications for Leo Radom
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, 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.
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.
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.
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.
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.
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.
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. <a
href="http://dx.doi.org/10.1002/pola.10854">[M
ore Information]</a>
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.,
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, 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
Publications for Leo Radom
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.