A5043677243- Perovskite Materials and Applications
- Machine Learning in Materials Science
- Quantum Dots Synthesis And Properties
- Strong Light-Matter Interactions
- Magnetic and transport properties of perovskites and related materials
- Vector-borne infectious diseases
- Glycosylation and Glycoproteins Research
- Electronic and Structural Properties of Oxides
- Organic Light-Emitting Diodes Research
- Advanced Memory and Neural Computing
- Ferroelectric and Piezoelectric Materials
- Heat shock proteins research
- Solid-state spectroscopy and crystallography
- Insect and Pesticide Research
- Chalcogenide Semiconductor Thin Films
- 2D Materials and Applications
- Immunotherapy and Immune Responses
- Gas Sensing Nanomaterials and Sensors
- Chemokine receptors and signaling
North Dakota State University
2022-2025
University of Wisconsin–Whitewater
2012-2015
An exploration of the "on-the-fly" nonadiabatic couplings (NACs) for nonradiative relaxation and recombination excited states in 2D Dion–Jacobson (DJ) lead halide perovskites (LHPs) is accelerated by a machine learning approach. Specifically, ab initio molecular dynamics (AIMD) nanostructures composed heavy elements performed with use machine-learning force-fields (MLFFs), as implemented Vienna Ab Simulation Package (VASP). The force field parametrization established using on-the-fly...
The optical properties of the tetragonal phase BaTiO 3 have been studied using density functional methods, applying generalized gradient approximation at room temperature and a hybrid for static lattice analysis.
CCL19 and CCL21 are chemokines involved in the trafficking of immune cells, particularly within lymphatic system, through activation CCR7. Concurrent expression PSGL-1 CCR7 naive T-cells enhances recruitment these cells to secondary lymphoid organs by CCL21. Here solution structure is reported. It contains a canonical chemokine domain. Chemical shift mapping shows N-termini have overlapping binding sites for competitive. Implications mechanism PSGL-1's enhancement resting T-cell discussed.
Lead halide perovskites (LHP) are of interest for light-emitting applications due to the tunability their bandgap across visible and near-infrared spectrum (IR) coupled with efficient photoluminescence quantum yields (PLQY). It is widely speculated that photoexcited electrons holes spatially separate into large negative (electron) positive (hole) polarons. Polarons expected be optically active. With observed optoelectronic signatures expecting show potential excited states within polaronic...
Rocky Mountain spotted fever is caused by Rickettsia rickettsii infection. R. can be transmitted to mammals, including humans, through the bite of an infected hard-bodied tick family Ixodidae. Since genome contains only one cold-shock-like protein and given essential nature cold-shock proteins in other bacteria, structure from was investigated. With exception a short α-helix found between β-strands 3 4, solution has typical Greek-key five-stranded β-barrel most domains. Additionally,...
MLFF-based MD trajectories to compute NAC and excited-state dynamics. At each stage, results based on machine learning are compared traditional ab initio electronic dissipative The limits of this method explored as we increase the timescale calculation beyond those allowed by molecular dynamics determine effectiveness MLFF-MD when used for nonadiabatic simulations using atomistic models that include charge injection or an excited-stated potential energy surface is account changes due excitation.