Published in J Phys Chem A on September 22, 2007
Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities. Chem Rev (2011) 1.13
Switching radical stability by pH-induced orbital conversion. Nat Chem (2013) 1.09
Reactive nitrogen species reactivities with nitrones: theoretical and experimental studies. Chem Res Toxicol (2012) 0.78
Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC. J Chem Theory Comput (2010) 0.77
Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals. J Mol Model (2016) 0.75
Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys (2006) 6.51
Revealing model dependencies in "Assessing the RAFT equilibrium constant via model systems: an EPR study". Macromol Rapid Commun (2011) 1.39
Regioselectivities of (4 + 3) cycloadditions between furans and oxazolidinone-substituted oxyallyls. Org Lett (2010) 1.15
Switching radical stability by pH-induced orbital conversion. Nat Chem (2013) 1.09
Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. J Phys Chem A (2006) 1.05
Stereoselectivities and regioselectivities of (4 + 3) cycloadditions between allenamide-derived chiral oxazolidinone-stabilized oxyallyls and furans: experiment and theory. J Am Chem Soc (2011) 1.03
Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants. J Am Chem Soc (2008) 0.98
The effects of substrate orientation on the mechanism of a phosphotriesterase. Org Biomol Chem (2005) 0.98
Adaptable hetero Diels-Alder networks for fast self-healing under mild conditions. Adv Mater (2014) 0.97
Comment on the correct use of continuum solvent models. J Phys Chem A (2010) 0.97
One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study. J Phys Chem A (2007) 0.94
Experimental and theoretical studies of the redox potentials of cyclic nitroxides. J Org Chem (2008) 0.92
Revising the mechanism of polymer autooxidation. Org Biomol Chem (2010) 0.92
Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization. J Am Chem Soc (2004) 0.89
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. J Phys Chem A (2005) 0.88
Veterinary students' perceptions of their learning environment as measured by the Dundee Ready Education Environment Measure. BMC Res Notes (2014) 0.87
Infrared characterization of the guanine radical cation: finger printing DNA damage. J Phys Chem B (2010) 0.87
Caring for an individual with autism disorder: a qualitative analysis. J Intellect Dev Disabil (2009) 0.86
Steric and solvation effects in ionic S(N)2 reactions. J Am Chem Soc (2009) 0.85
Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile. J Phys Chem A (2007) 0.85
Competing S(N)2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes. Chem Commun (Camb) (2010) 0.85
Control of regioselectivity and stereoselectivity in (4 + 3) cycloadditions of chiral oxyallyls with unsymmetrically disubstituted furans. J Org Chem (2012) 0.85
Estimation of standard reduction potentials of halogen atoms and alkyl halides. J Phys Chem B (2010) 0.85
Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions. J Am Chem Soc (2013) 0.85
A comparison of methods for measuring relative radical stabilities of carbon-centred radicals. Phys Chem Chem Phys (2010) 0.83
Torquoselective ring opening of fused cyclobutenamides: evidence for a cis,trans-cyclooctadienone intermediate. J Am Chem Soc (2014) 0.83
Computational design of cyclic nitroxides as efficient redox mediators for dye-sensitized solar cells. Chemistry (2012) 0.83
Modular mesoionics: understanding and controlling regioselectivity in 1,3-dipolar cycloadditions of Münchnone derivatives. J Am Chem Soc (2013) 0.83
Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. J Am Chem Soc (2004) 0.82
Influence of base and structure in the reversible covalent conjugate addition of thiol to polycyclic enone scaffolds. Org Lett (2013) 0.82
Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. J Am Chem Soc (2006) 0.82
Computational electrochemistry: prediction of liquid-phase reduction potentials. Phys Chem Chem Phys (2014) 0.81
Significant differences in the electrochemical behavior of the alpha-, beta-, gamma-, and delta-tocopherols (vitamin E). J Phys Chem B (2006) 0.81
First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl. Chem Commun (Camb) (2010) 0.81
First-principles prediction of the pK(a)s of anti-inflammatory oxicams. J Phys Chem A (2010) 0.81
Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis. Mol Biosyst (2016) 0.81
Origin of the unusual ultraviolet absorption of Arsenicin A. J Phys Chem A (2011) 0.80
Experimental and theoretical insights into the mechanisms of sulfate and sulfamate ester hydrolysis and the end products of type I sulfatase inactivation by aryl sulfamates. J Org Chem (2014) 0.80
Borna disease virus: evidence of naturally-occurring infection in cats in Australia. APMIS Suppl (2008) 0.80
Thermodynamic parameters of electrochemical oxidation of L-DOPA: experimental and theoretical studies. J Phys Chem B (2012) 0.79
Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study. J Am Chem Soc (2011) 0.79
Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization. J Am Chem Soc (2008) 0.79
Insights into the reversible oxygen reduction reaction in a series of phosphonium-based ionic liquids. Phys Chem Chem Phys (2014) 0.79
Rigid body Brownian dynamics as a tool for studying ion channel blockers. J Phys Chem B (2012) 0.78
Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. J Phys Chem A (2010) 0.78
Transformation of alpha-tocopherol (vitamin E) and related chromanol model compounds into their phenoxonium ions by chemical oxidation with the nitrosonium cation. J Org Chem (2005) 0.78
Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. Phys Chem Chem Phys (2007) 0.78
Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis. J Org Chem (2011) 0.78
Intra-abdominal actinomycetoma in a cat. J Feline Med Surg (2009) 0.78
Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. J Org Chem (2013) 0.78
Catalytic wittig reactions of semi- and nonstabilized ylides enabled by ylide tuning. Angew Chem Int Ed Engl (2014) 0.78
Comparison of the kinetics and thermodynamics for methyl radical addition to C=C, C=O, and C=S double bonds. J Am Chem Soc (2004) 0.77
Intimate partner violence screening among migrant/seasonal farmworker women and healthcare: a policy brief. J Community Health (2014) 0.77
Synthetic studies towards the mulberry Diels-Alder adducts: H-bond accelerated cycloadditions of chalcones. Org Biomol Chem (2012) 0.77
Opposing auxiliary conformations produce the same torquoselectivity in an oxazolidinone-directed Nazarov cyclization. J Am Chem Soc (2013) 0.77
Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1- and 4-positions. Org Biomol Chem (2011) 0.77
Phospha-Münchnones: electronic structures and 1,3-dipolar cycloadditions. J Org Chem (2010) 0.77
First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium. J Phys Chem A (2008) 0.77
Validation of the distal effect of electron-withdrawing groups on the stability of peptide enolates and its exploitation in the controlled stereochemical inversion of amino acid derivatives. J Org Chem (2011) 0.77
The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates. J Am Chem Soc (2010) 0.76
Antimalarial Isocyano and Isothiocyanato Sesquiterpenes with Tri- and Bicyclic Skeletons from the Nudibranch Phyllidia ocellata. J Nat Prod (2015) 0.76
The role of exchange in systematic DFT errors for some organic reactions. Phys Chem Chem Phys (2009) 0.76
EBC-219: a new diterpene skeleton, crotinsulidane, from the Australian rainforest containing a bridgehead double bond. Angew Chem Int Ed Engl (2014) 0.76
Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions. Beilstein J Org Chem (2012) 0.75
Improving the sensitivity of Salmonella testing in horses: how good is good enough? Vet J (2010) 0.75
Determination of the absolute redox potential of Rutin: experimental and theoretical studies. Biophys Chem (2007) 0.75
New insights into the mechanism of amine/nitroxide cycling during the hindered amine light stabilizer inhibited oxidative degradation of polymers. J Am Chem Soc (2012) 0.75
Selective and non-selective determination of heavy metal ions in flowing solutions by fast stripping cyclic voltammetry. Anal Sci (2004) 0.75
Computational study of the chemistry of 3-phenylpropyl radicals. J Phys Chem A (2011) 0.75
Is the bisphenol A biradical formed in the pyrolysis of polycarbonate? J Phys Chem A (2011) 0.75
Wavelength Dependence of Light-Induced Cycloadditions. J Am Chem Soc (2017) 0.75
The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study. Org Biomol Chem (2015) 0.75
Thioketone spin traps as mediating agents for free radical polymerization processes. Chem Commun (Camb) (2006) 0.75
Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents. Biochemistry (2014) 0.75
Hammett correlations in the chemistry of 3-phenylpropyl radicals. J Phys Chem A (2011) 0.75
Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers. Phys Chem Chem Phys (2016) 0.75
Some comments on valence bond representations for the radical exchange reaction X*+R:Y-->X:R+Y*. J Phys Chem A (2007) 0.75
Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions. Chem Commun (Camb) (2015) 0.75
New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation. Phys Chem Chem Phys (2013) 0.75
Effects of substituents on the stability of phosphoranyl radicals. J Phys Chem A (2005) 0.75
Protonated alcohols are examples of complete charge-shift bonds. J Org Chem (2014) 0.75
Comparison of G3 and G4 theories for radical addition and abstraction reactions. J Phys Chem A (2009) 0.75
Effects of substituents on the stabilities of phosphonyl radicals and their hydroxyphosphinyl tautomers. J Phys Chem A (2007) 0.75
Reversible cyclopropane ring-cleavage reactions within etheno-bridged [4.3.1]propelladiene frameworks leading to aza- and oxa-[5.6.5.6]fenestratetraenes. Chemistry (2012) 0.75
Should dithiophosphinate esters function as RAFT agents? Org Lett (2005) 0.75
Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution. J Phys Chem B (2009) 0.75
Intermolecular potential energy surface for CS2 dimer. J Comput Chem (2010) 0.75
Ionic and Neutral Mechanisms for C-H Bond Silylation of Aromatic Heterocycles Catalyzed by Potassium t-Butoxide. J Am Chem Soc (2017) 0.75