相关论文: DDEC6: A Method for Computing Even-Tempered Net At…
Incorporation of guest additives within inorganic single crystals offers a unique strategy for creating nanocomposites with tailored properties. While anionic additives have been widely used to control the properties of crystals, their…
Proposing beneficial amino acid substitutions, whether for mutational effect prediction or protein engineering, remains a central challenge in structural biology. Recent inverse folding models, trained to reconstruct sequences from…
A method for determination of atomic dipole matrix elements of principal transitions from the value of dispersion coefficient C_6 of molecular potentials correlating to two ground-state atoms is proposed. The method is illustrated on atomic…
Neural network decoding algorithms are recently introduced by Nachmani et al. to decode high-density parity-check (HDPC) codes. In contrast with iterative decoding algorithms such as sum-product or min-sum algorithms in which the weight of…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Cryogenic electron microscopy (cryo-EM) provides a unique opportunity to study the structural heterogeneity of biomolecules. Being able to explain this heterogeneity with atomic models would help our understanding of their functional…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…
Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the…
The decay of electrical charge on a dielectric surface in nitrogen-C4F7N (Novec4710, C4) mixtures is investigated using measurement of electric field via in-situ electric field-induced second harmonic (EFISH) technique. The charge is…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The longitudinal nonreciprocal charge transport (NCT) in crystalline materials is a highly non-trivial phenomenon, motivating the design of next generation two-terminal rectification devices (e.g., semiconductor diodes beyond PN junctions).…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
This work demonstrates a large area process for atomically thin 2D semiconductors to unlock the technological upscale required for their commercial uptake. The new atomic layer deposition (ALD) and conversion technique yields large area…
Atomic electron tomography (AET) determines the three-dimensional (3D) coordinates and chemical identities of individual atoms from a series of scanning transmission electron microscopy images taken at different tilt angles. However, under…
We consider the problem of clustering nested or hierarchical data, where observations are grouped and there are both group-level and observation-level variables. In our motivating OneK1K dataset, observations consist of single-cell…
To benchmark a Monte Carlo model of the Auger cascade that has been developed at the Australian National University (ANU) against the literature data. The model is applicable to any Auger-electron emitting radionuclide with nuclear…