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In the last several years, there has been a wealth of studies to clarify the role of thin layers of electrocatalysts on semiconducting photoelectrodes to the efficiency of the oxygen evolution reaction (OER). It has been shown that the…
In high-performance solar cells based on polymeric semiconductors, the mechanism of photocarrier generation on $<100$-fs timescales is yet to be unravelled. In particular the dynamics of early-time electronic coupling between excitons on…
Exciton-polaritons (EPs) arising from strong light-matter coupling offer new pathways for controlling optoelectronic properties. While typically requiring closed optical cavities for strong coupling, we demonstrate that 2D metal-organic…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
We report measurements on the H$^{+}$ + H$^{+}$ fragmentation channel following direct single-photon double ionization of neutral NH$_{3}$ at 61.5 eV, where the two photoelectrons and two protons are measured in coincidence using 3-D…
Hard X-ray (HXR) spectroscopy is the most direct method of diagnosing energetic electrons in solar flares. Here we present a technique which allows us to use a single HXR spectrum to determine an effectively stereoscopic electron energy…
Perovskite photovoltaics has witnessed an unprecedented increase in power conversion efficiency over the last decade. The choice of transport layers, through which photo-generated electrons and holes are transported to the electrodes, is a…
The $^6$He+$^{12}$C elastic scattering data at beam energies of 3, 38.3 and 41.6 MeV/nucleon are studied utilizing the microscopic optical potentials obtained by a double-folding procedure and also by using those inherent in the high-energy…
Operando synchrotron X-ray techniques have become essential tools for investigating rechargeable batteries as they provide real-time insights into electrochemical processes. However, the high brilliance of synchrotron radiation can alter…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Accurate tracking of the internal electrochemical states of lithium-ion battery during cycling enables advanced battery management systems to operate the battery safely and maintain high performance while minimizing battery degradation. To…
Electron energy-loss spectroscopy (EELS) performed in transmission electron microscopes is shown to directly render the photonic local density of states (LDOS) with unprecedented spatial resolution, currently below the nanometer. Two…
Single molecules that exhibit narrow optical transitions at cryogenic temperatures can be used as local electric-field sensors. We derive the single charge sensitivity of aromatic organic dye molecules, based on first principles. Through…
Above-treshold ionization (ATI) by femtosecond laser pulses centered at 515\,nm is studied for a gas mixture containing the Van-der-Waals complex Ar-H$_2$O. By detecting photoions and -electrons in coincidence, the ATI spectra for Ar,…
Organic light emitting devices and solar cells are machines that create, manipulate and destroy excited states in organic semiconductors. It is crucial to characterize these excited states, or excitons, to optimize device performance in…
Absolute photoionization cross-section measurements are reported for Se+ in the photon energy range 18.0-31.0 eV, which spans the ionization thresholds of the 4S_{3/2} ground state and the low-lying 2P_{3/2,1/2} and 2D_{5/2,3/2} metastable…
In situ scanning transmission electron microscopy (STEM) through liquids is a promising approach for exploring biological and materials processes. However, options for in situ chemical identification are limited: X-ray analysis is precluded…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…