26 citations · 78 across the 15 of their papers we have counts for
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Full Minimal Coupling All-Electron Real-Time TDDFT for X-Ray-Matter Interactions
Daniel Schacher, Tod A. Pascal, Craig P. Schwartz +1
Standard real-time time-dependent density functional theory (RT-TDDFT) couples light to matter through a spatially uniform (dipole) vector potential, an approximation that breaks d…
The Surface Sensitivity of X-ray Second Harmonic Generation as a Function of Energy
Daniel Schacher, Tod A. Pascal, Keith V. Lawler +1
The surface sensitivity and probe depth in the x-ray regime of diamond for second harmonic generation (SHG) was investigated both analytically and computationally with velocity gau…
Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals
Dong Le, Wade Shipley, Alexandria Do +17
Organic surface ligands are integral components of nanocrystals and nanoparticles that have a strong influence on their physicochemical properties, their interaction with the envir…
The Phase Diagram of Carbon Dioxide from Correlation Functions and a Many-body Potential
Amanda A. Chen, Alexandria Do, Tod A. Pascal
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Ther…
Polarization-Resolved Extreme Ultraviolet Second Harmonic Generation from LiNbO
Can B. Uzundal, Sasawat Jamnuch, Emma Berger +17
Second harmonic generation (SHG) spectroscopy ubiquitously enables the investigation of surface chemistry, interfacial chemistry as well as symmetry properties in solids. Polarizat…
Direct observation of symmetry-breaking in a 'ferroelectric' polar metal
Emma Berger, Sasawat Jamnuch, Can Uzundal +17
Ferroelectric materials contain a switchable spontaneous polarization that persists even in the absence of an external electric field. The coexistence of ferroelectricity and metal…
Ångström-resolved Interfacial Structure in Organic-Inorganic Junctions
Craig P. Schwartz, Sumana L. Raj, Sasawat Jamnuch +18
Charge transport processes at interfaces which are governed by complex interfacial electronic structure play a crucial role in catalytic reactions, energy storage, photovoltaics, a…