Search Results - "Harvey, Andrew J.A."

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions by Walker, Martin, Harvey, Andrew J. A, Sen, Ananya, Dessent, Caroline E. H

“…We present a comparative assessment of the performance of the M06 suite of density functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for…”
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UV laser spectroscopy of mass-selected ionic liquid building blocks in the gas-phase by Harvey, Andrew J.A., Sen, Ananya, Yoshikawa, Naruo, Dessent, Caroline E.H.

“…•First UV spectra of mass-selected gas-phase aggregates of ionic liquids.•Anionic and cationic aggregates of [BMIM+][Tf2N−] and [EMIM+][Tf2N−] have been…”
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Complexation of anions to gas-phase amino acids: Conformation is critical in determining if the global minimum is canonical or zwitterionic by Walker, Martin, Sen, Ananya, Harvey, Andrew J.A., Dessent, Caroline E.H.

“…•Br− can stabilize the zwitterionic form of arginine in an isolated cluster.•Zwitterionic and canonical minima are very close in energy for Br−·Arg.•The…”
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