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#TitleJournalYearCitations
1W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol–1 AccuracyJournal of Chemical Theory and Computation2015106
2Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen PeroxideJournal of Biological Chemistry201197
3Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer ReactionsJournal of Physical Chemistry A201292
4W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational CostJournal of Chemical Theory and Computation201279
5Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures—A CaveatJournal of Chemical Theory and Computation201271
6BDE261: A Comprehensive Set of High-Level Theoretical Bond Dissociation EnthalpiesJournal of Physical Chemistry A201262
7Modeling the Reactions Catalyzed by Coenzyme B12-Dependent EnzymesAccounts of Chemical Research201058
8The Elusive 5′-Deoxyadenosyl Radical in Coenzyme-B12-Mediated ReactionsJournal of the American Chemical Society201257
9W3X: A Cost-Effective Post-CCSD(T) Composite ProcedureJournal of Chemical Theory and Computation201354
10Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical ProceduresJournal of Physical Chemistry A201350
11Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite ProtocolsJournal of Chemical Theory and Computation201650
12NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark‐quality W2w dataInternational Journal of Quantum Chemistry201246
13Accurate Computation of Cohesive Energies for Small to Medium-Sized Gold ClustersJournal of Chemical Theory and Computation201339
14Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactionsTheoretical Chemistry Accounts201137
15Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical StudyJournal of Physical Chemistry A201132
16Effect of Protonation State and Interposed Connector Groups on Bond Dissociation Enthalpies of Alcohols and Related SystemsJournal of Physical Chemistry A201430
17One-Electron Reduction of N-Chlorinated and N-Brominated Species Is a Source of Radicals and Bromine Atom FormationChemical Research in Toxicology201129
18Approaches for Obtaining Accurate Rate Constants for Hydrogen Abstraction by a Chlorine AtomJournal of Physical Chemistry A201229
19Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite ProceduresJournal of Chemical Theory and Computation201226
20On the Importance of Ribose Orientation in the Substrate Activation of the Coenzyme B12‐Dependent MutasesChemistry - A European Journal200923
21Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N–Cl and N–Br BondsJournal of Physical Chemistry A201322
22Heteroatomic Deprotonation of Substituted Methanes and Methyl Radicals: Theoretical Insights into Structure, Stability, and ThermochemistryJournal of Physical Chemistry A201221
23O - H Bond Dissociation EnergiesAustralian Journal of Chemistry201120
24The Carbon-Skeleton Rearrangement in Tropane Alkaloid BiosynthesisJournal of the American Chemical Society200819
25Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational costTheoretical Chemistry Accounts201418
26Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient CorrectionJournal of Chemical Theory and Computation201216
27Ab Initio Investigation of the Fragmentation of 5,5-Diamino-Substituted 1,4,2-OxathiazolesOrganic Letters200911
28On the Reaction of Glycerol Dehydratase with But‐3‐ene‐1,2‐diolChemistry - A European Journal200910
29Proton-bound homodimers involving second-row atomsTheoretical Chemistry Accounts20127