Search Results - "Archer, Kaye A"

Accurate Predictions of Water Cluster Formation, (H2O) n=2−10 by Shields, Robert M, Temelso, Berhane, Archer, Kaye A, Morrell, Thomas E, Shields, George C

“…An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster system. The use of the MP2 method and correlation…”
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Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections by Temelso, Berhane, Archer, Kaye A, Shields, George C

“…For (H2O) n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low…”
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Accurate predictions of water cluster formation, (H₂O)(n=2-10) by Shields, Robert M, Temelso, Berhane, Archer, Kaye A, Morrell, Thomas E, Shields, George C

“…An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster system. The use of the MP2 method and correlation…”
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Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications by Temelso, Berhane, Morrell, Thomas E, Shields, Robert M, Allodi, Marco A, Wood, Elena K, Kirschner, Karl N, Castonguay, Thomas C, Archer, Kaye A, Shields, George C

“…The role of the binary nucleation of sulfuric acid in aerosol formation and its implications for global warming is one of the fundamental unsettled questions…”
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Structural and electronic properties of ultrathin picene films on the Ag(100) surface by Kelly, Simon J., Sorescu, Dan C., Wang, Jun, Archer, Kaye A., Jordan, Kenneth D., Maksymovych, Petro

“…Using scanning tunneling microscopy and electronic structure calculations, we investigated the assembly and electronic properties of picene molecules on the…”
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Proton-coupled electron transfer in [pyridine·(H2O)n]−, n=3, 4, clusters by Archer, Kaye A., Jordan, Kenneth D.

“…[Display omitted] •Mixing of valence-bound and dipole-bound anionic diabatic states in [C5H5N·(H2O)3]−.•Valence-bound structures stabilized with increasing…”
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Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters by Archer, Kaye A., Jordan, Kenneth D.

“…The equation-of-motion method is used to map out one-dimensional potentials for proton coupled electron transfer in the [pyridine • (H2O)n]–, n = 3, 4,…”
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