A5045141090- Atomic and Molecular Physics
- Advanced Chemical Physics Studies
- Mass Spectrometry Techniques and Applications
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Laser-Matter Interactions and Applications
- Advanced Chemical Sensor Technologies
- Cold Atom Physics and Bose-Einstein Condensates
- Electron and X-Ray Spectroscopy Techniques
- Solid-state spectroscopy and crystallography
- Organoboron and organosilicon chemistry
- Machine Learning in Materials Science
- Elasticity and Wave Propagation
- Asymmetric Hydrogenation and Catalysis
- Insect Pheromone Research and Control
- X-ray Spectroscopy and Fluorescence Analysis
- Organometallic Complex Synthesis and Catalysis
- Spectroscopy and Quantum Chemical Studies
- Graphene research and applications
- Surface and Thin Film Phenomena
- Scientific Research and Discoveries
- Ion-surface interactions and analysis
- High-Velocity Impact and Material Behavior
- Olfactory and Sensory Function Studies
- Photochemistry and Electron Transfer Studies
Duke University
2022-2025
University of North Texas
2019
Wyoming Department of Education
2018
University of Wyoming
2018
Auburn University
2013-2015
Goethe University Frankfurt
2014-2015
We present kinematically complete measurements of the photo-double-ionization ethylene (double CC bond) and acetylene (triple hydrocarbons just above double-ionization threshold. discuss results in terms coincident kinetic energy photoelectrons nuclear kinetic-energy release recoiling ions. have incorporated quantum chemistry calculations to interpret which electronic states dication been populated trace various subsequent fragmentation channels. suggest pathways that involve ground excited...
Despite its ubiquity in nature, some details of the animal olfactory system remain unclear. One such mystery is mechanism by which receptors (ORs) recognize olfactant molecules they bind to. Some evidence indicates that ORs can distinguish between differ only isotopic composition, suggesting olfactants' vibrational modes may play a role their recognition. In 2023, first experimental structure human receptor—OR51E2—was produced, providing computational scientists an opportunity to shed...
The rational development of homogeneous catalytic systems for selective aerobic oxidations organics has been hampered by the limited available knowledge how oxygen reacts with important organometallic intermediates. Recently, several mechanisms insertion into late transition metal-hydride bonds have described. Contributing to this nascent understanding metal-hydrides, a detailed mechanistic study reaction IrIII hydride complex ( dm Phebox)Ir(OAc)(H) (1) in presence acetic acid, which...
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band gaps finite and bulk systems, level alignments, electron distributions interfaces. The localized orbital scaling correction (LOSC) was developed to correct error by using orbitals space energy. These span both the occupied unoccupied spaces can have...
The fragmentation pathways and dynamics of ethylene molecules after core ionization are explored using coincident measurements the Auger electron fragment ions by employing cold target recoil-ion momentum spectroscopy method. influence several factors on kinematics dissociation is studied. These include propensity rules, mechanisms, symmetry orbitals from which electrons originate, multiple scattering, conical intersections, interference, possible core-hole localization for double this...
Wannier functions are real-space representations of Bloch orbitals that provide a useful picture for chemical bonding and offer localized description single-particle wave functions. There is unitary freedom in the construction from orbitals, which can be chosen to produce have advantageous properties. A popular choice this minimization spatial variance, leads maximally We minimize weighted sum energy variances, yielding what we call dually Localization results associated with particular...
Pendent nucleophiles are essential partners in the cleavage and formation of bonds with hydrogen (e.g. protonation/deprotonation), but binding pendent group to metal potential trapping complexes inactive states a significant problem. The dipyridylmethane-based ligand framework bis(2-pyridyl)-N-pyrrolidinomethane (R,pyrCPy2), bearing hemilabile pyrrolidine moiety, has been synthesized type [(R,pyrCPy2)M(COD)]X (COD = 1,5-cyclooctadiene) were prepared. solution-phase dynamics relative...
We have studied the nondissociative and dissociative photo-double-ionization of 1,1-difluoroethylene using single photons energies ranging from 40 to 70 eV. Applying a coincident electron-ion three-dimensional momentum imaging technique, kinematically complete measurements been achieved. present branching ratios six reaction channels identified in experiment. Electron-ion energy maps relative electron emission angles are used distinguish between direct indirect mechanisms at few different...
Density functional theory (DFT) is a powerful tool for quantum-mechanical calculations, but practical calculations suffer systematic errors like incorrect charge densities and total energies in molecular dissociation, underestimated band gaps bulk materials, poor energy level alignment at interfaces. These problems are due to delocalization error. The localized orbital scaling correction (LOSC) removes error molecules effectively, screening of the Hartree-exchange-correlation response...
Despite its ubiquity in nature, some details of the animal olfactory system remain unclear. One such mystery is mechanism by which receptors (ORs) recognize olfactant molecules they bind to. Some evidence indicates that ORs can distinguish between differ only isotopic composition, suggesting olfactants' vibrational modes may play a role their recognition. In 2023, first experimental structure human receptor—OR51E2—was produced, providing computational scientists an opportunity to shed...
Resonant Auger decay driven Intermolecular Coulombic Decay through synchrotron radiation in gas phase carbon monoxided dimers and nitrogen has been studied. We report the first experiment where low-energy ICD-electron measured coincidence with ionic fragments ICD proved experimentally.
We have measured the photoelectron emission and dissociation of water in gas phase following double photoionization by a 57 eV photon. The momenta resulting dication ion fragments electrons were coincidence with Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS). dynamics process show marked dependence on both bond angle kinetic energy release distribution among fragments.