Research
Research
Research
Research
617+ open-access research outputs.
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excitation calculations. T…
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylind…
While host-guest co-crystals are well established, and co-amorphous solids are recognized in materials science, the concept of a host-guest co-amorphous structure remains largely unexplored. A potenti…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) D…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials …
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimizat…
We solve the orientation recovery of a tumbling protein in the gas phase from single-event measurements of the spatial positions of its ions after an X-ray laser induced explosion. We simulate diffrac…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications includ…
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolyt…
Norrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and dent…
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple species -- in concen…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In…
We report a combined experimental and computational study of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of the propargyl radical, C$_3$H$_3^{\cdot}$. As a central intermediate in …
Radial asymmetry in a quadrupole mass filter (QMF), introduced by symmetric displacement of a diagonally opposite rod pair, modifies the confinement potential and alters the ion stability characterist…
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid multiple ionization. Her…
X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XA…
This work presents a study on the application of Time-Resolved Ambient Pressure X-ray Photoelectron Spectroscopy (TR-APXPS) in association with chemometric techniques, specifically Principal Component…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-bas…
Traditional x-ray photoelectron spectroscopy (XPS) relies upon a direct mapping between the photoelectron binding energies and the local chemical environment, which is well-characterized by an electro…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, a…
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