26 citations · 78 across the 15 of their papers we have counts for
16 papers
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…
Practical Considerations for Finite Concentrations Molecular Dynamics Simulations
Xiaoxu Ruan, Fabrice Roncoroni, David Prendergast +1
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) e…
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…
Single-Molecule Vibrational Characterization of Binding Geometry Effects on Isocyanide-Metal Interactions
Liya Bi, Zhe Wang, Krista Balto +5
Isocyanide-metal binding is governed by sigma-donation and pi-back-bonding, which affects the energy of the isocyanide stretching mode-a characteristic probe for ligand-metal inter…
Molecular-Scale Insights into the Heterogeneous Interactions Between an m-Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles
Liya Bi, Yufei Wang, Zhe Wang +8
The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific…