D
Damian Moran
Researcher at University of Sydney
Publications - 36
Citations - 4124
Damian Moran is an academic researcher from University of Sydney. The author has contributed to research in topics: Aromaticity & Radical. The author has an hindex of 24, co-authored 36 publications receiving 3790 citations. Previous affiliations of Damian Moran include University of Erlangen-Nuremberg & Macquarie University.
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Journal ArticleDOI
An Evaluation of Harmonic Vibrational Frequency Scale Factors
TL;DR: A near-linear relationship between the magnitude of the scale factor and the proportion of exact exchange is revealed and hybrid DFT calculations using a modified B3-LYP functional are probed.
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Popular Theoretical Methods Predict Benzene and Arenes To Be Nonplanar
Damian Moran,Andrew C. Simmonett,Franklin E. Leach,Wesley D. Allen,Paul von Ragué Schleyer,Henry F. Schaefer +5 more
TL;DR: Detailed mathematical analysis reveals that an insidious, geometry-dependent, two-electron basis set incompleteness error (BSIE) is responsible for the problem and that balanced, correlation-consistent constructions of basis sets are generally required to ensure reliable predictions for arenes with correlated wave functions.
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The oxidation states of copper and iron in mineral sulfides, and the oxides formed on initial exposure of chalcopyrite and bornite to air
TL;DR: In this article, the X-ray absorption fine structure (NEXAFS) spectra for chalcopyrite, bornite, chalcocite, covellite, pyrrhotite and pyrite have been determined from single-piece natural mineral specimens.
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Towards graphite: magnetic properties of large polybenzenoid hydrocarbons.
TL;DR: The geometries of four different series of D(6h)-symmetric polybenzenoid hydrocarbons up to and including C(222)H(42) have been optimized at the B3LYP/6-31G(d) level of theory, indicating constant magnetic field development within a series.
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Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures
TL;DR: The high-level theoretical results are used to recommend alternative experimental BDEs for propyne, acetaldehyde, and acetic acid and to evaluate the performance of the comparatively less expensive DFT procedures.