Related papers: Differentiating Three-Dimensional Molecular Struct…
Accessing precisely to the phase variation of electronic wave-packet (EWP) provides unprecedented spatiotemporal information of microworld. A radial interference pattern at near-zero energy has been widely observed in experiments of…
Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…
A relationship between the Coulomb inclusive break-up probability and the radiative capture reaction rate for weakly-bound three-body systems is established. This direct link provides a robust procedure to estimate the reaction rate for…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
We study the formation of highly excited neutral atoms during the break-up of strongly-driven molecules. Past work on this significant phenomenon has shown that during the formation of highly excited neutral atoms ($\mathrm{H^{*}}$) during…
Ion Coulomb crystals are ordered structures formed by laser-cooled ions in traps that are characterized by interparticle distances of several micrometers and energy scales on the order of $\mu$eV. Their crystalline structure emerges from…
Models to account for the observed experimental results for low-energy nuclear reactions in palladium-deuteride systems are presented along with calculated results. The crucial idea is a mechanism of improved probability for the needed…
We have simulated the formation of large-scale structure arising from COBE-normalized spectra computed by convolving a primordial double-inflation perturbation spectrum with the CDM transfer function. Due to the broken scale invariance…
While deep learning has seen many recent applications to drug discovery, most have focused on predicting activity or toxicity directly from chemical structure. Phenotypic changes exhibited in cellular images are also indications of the…
We use a three-body Continuum Discretized Coupled Channel (CDCC) model to investigate Coulomb and nuclear effects in breakup and reaction cross sections. The breakup of the projectile is simulated by a finite number of square integrable…
Using electron tomography in combination with spatially resolved electron energy-loss spectroscopy at high energy resolution, we are able to map the valency of the Ce ions in CeO$_{2-x}$ nanocrystals. Our three-dimensional results show a…
By performing a joint theoretical and experimental investigation on the high-order above-threshold ionization (HATI) spectrum, the dominant role of the 3rd-return-recollision trajectories in the region near the cutoff due to the ionic…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
Structured illumination microscopy (SIM) achieves doubled spatial resolution by exciting the specimen with a high-contrast, high-frequency sinusoidal pattern. Such an excitation pattern can be generated by interference between multiple…
In the context of future electron-ion collision experiments, particularly the Electron-Ion Collider (EIC) and the Electron-Ion Collider in China (EicC), investigating exclusive photoproduction processes is of paramount importance. These…
The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…
The dynamics of biomolecules are crucial for our understanding of their functioning in living systems. However, current 3D imaging techniques, such as cryogenic electron microscopy (cryo-EM), require freezing the sample, which limits the…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…