A5029905960- Molecular Junctions and Nanostructures
- Machine Learning in Materials Science
- Acoustic Wave Resonator Technologies
- Quantum Dots Synthesis And Properties
- Ferroelectric and Piezoelectric Materials
- Surface and Thin Film Phenomena
- Ferroelectric and Negative Capacitance Devices
- Multiferroics and related materials
- Advanced Chemical Physics Studies
- GaN-based semiconductor devices and materials
- Photochemistry and Electron Transfer Studies
- Metal and Thin Film Mechanics
- Spectroscopy and Quantum Chemical Studies
University of Michigan
2022-2025
Leipzig University
2020-2021
Philipps University of Marburg
2020-2021
Rice University
2019
Computational modeling of organic interface formation on semiconductors poses a challenge to density functional theory-based description due structural and chemical complexity. A hierarchical approach is presented, where parts the are successively removed in order increase computational efficiency while maintaining necessary accuracy. First, benchmark performed probe validity this for three model reactions five dispersion corrected functionals. Reaction energies generally well reproduced by...
Abstract Computational modeling of organic interface formation on semiconductors poses a challenge to density functional theory‐based description due structural and chemical complexity. A hierarchical approach is presented, where parts the are successively removed in order increase computational efficiency while maintaining necessary accuracy. First, benchmark performed probe validity this for three model reactions five dispersion corrected functionals. Reaction energies generally well...
Singlet-paired coupled cluster doubles (CCD0) is a modification of symmetry-adapted (CCD) that simplifies the excitation operator in order to better describe static correlation, but at cost missing fraction dynamical correlation. Methods recover correlation missed by CCD0 using density functional theory (DFT) have been developed for closed-shell systems and found accurately number ground-state properties singlet molecules. In this work, we extend these CCD0+DFT models use open-shell...
Wurtzite ferroelectrics possess transformative potential for next-generation microelectronics. A comprehensive understanding of their ferroelectric properties and domain energetics is crucial tailoring characteristics exploiting functional in practical devices. Despite burgeoning interest, the exact configurations, electronic structures walls wurtzite remain elusive. In this work, we elucidate atomic configurations electric-field-induced ScGaN. By combining transmission electron microscopy...
Computational modeling of organic interface formation on semiconductors poses a challenge to density functional theory-based description due structural and chemical complexity. A hierarchical approach is presented, where parts the are successively removed in order increase computational efficiency while maintaining necessary accuracy. First, benchmark performed probe validity this for three model reactions five dispersion corrected functionals. Reaction energies generally well reproduced by...
ScxAl1-xN alloys at certain compositions have enhanced piezoelectric response which allows the coercive electric field for ferroelectric polarization switching to be below its dielectric breakdown limit. Therefore, strain and tunability of would grant further applications in electronic optoelectronic devices that not possible with AlN. In this work, we performed first-principles calculations based on hybrid density functional theory (DFT) special quasi-random structure (SQS) methodology...
Computational modeling of organic interface formation on semiconductors poses a challenge to density functional theory-based description due structural and chemical complexity. A hierarchical approach is presented, where parts the are successively removed in order increase computational efficiency while maintaining necessary accuracy. First, benchmark performed probe validity this for three model reactions five dispersion corrected functionals. Reaction energies generally well reproduced by...