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"10.1063/1.2042632", volume = "87" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120917-160257223, title = {Reply to comment by Röckmann and Kaiser on "Evidence for O-atom exchange in the O(^1D) + N\_2O reaction as the source of mass-independent isotopic fractionation in atmospheric N\_2O"}, journal = "Geophysical Research Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120917-160257223", id = "record", issn = "0094-8276", doi = "10.1029/2005GL022669", volume = "32" } @article{https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp05, title = "An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:XUXjcp05", id = "record", issn = "0021-9606", doi = "10.1063/1.1812257", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:KANjcp04, title = "Hydrogen storage in LiAlH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:KANjcp04", id = "record", issn = "0021-9606", doi = "10.1063/1.1795731", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-130607331, title = "Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-130607331", id = "record", issn = "0002-7863", doi = "10.1021/ja036498x", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468, title = "Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170408-151049468", id = "record", issn = "0002-7863", doi = "10.1021/ja036498x", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20120917-155609598, title = "Evidence for O-atom exchange in the O(^1D) + N\_2O reaction as the source of mass-independent isotopic fractionation in atmospheric N\_2O", journal = "Geophysical Research Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20120917-155609598", id = "record", issn = "0094-8276", doi = "10.1029/2004GL020950", volume = "31" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-095432581, title = "Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-095432581", id = "record", issn = "0002-7863", doi = "10.1021/ja034126i", volume = "126" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170510-110330755, title = "Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters", journal = "Journal of Physical Chemistry B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170510-110330755", id = "record", issn = "1520-6106", doi = "10.1021/jp030716r", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191009-110326970, title = "Quantum Mechanical–Rapid Prototyping Applied to Methane Activation", journal = "Topics in Catalysis", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191009-110326970", id = "record", issn = "1022-5528", doi = "10.1023/a:1024872320512", volume = "23" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170509-161314947, title = "Computational Insights on the Challenges for Polymerizing Polar Monomers", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170509-161314947", id = "record", issn = "0002-7863", doi = "10.1021/ja0157705", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20151001-101403571, title = "An NMR and Quantum-Mechanical Investigation of 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