Search Results - "Miller, Ericka Roy"

Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory by Miller, Ericka Roy, Hoehn, Sean J, Kumar, Abhijith, Jiang, Dehua, Parker, Shane M

“…J. Chem. Phys. 161, 034105 (2024) We simulate the photodynamics of gas-phase cyclobutanone excited to the S$_2$ state using fewest switches surface hopping…”
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Scalable Synthesis and Characterization of Multilayer γ‑Graphyne, New Carbon Crystals with a Small Direct Band Gap by Desyatkin, Victor G., Martin, William B., Aliev, Ali E., Chapman, Nathaniel E., Fonseca, Alexandre F., Galvão, Douglas S., Miller, Ericka Roy, Stone, Kevin H., Wang, Zhong, Zakhidov, Dante, Limpoco, F. Ted, Almahdali, Sarah R., Parker, Shane M., Baughman, Ray H., Rodionov, Valentin O.

“…γ-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through the insertion of two-carbon acetylenic…”
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Numerically Stable Resonating Hartree-Fock by Miller, Ericka Roy, Parker, Shane M

“…The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given…”
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