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Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…
This paper investigates the conditions for the stability and emergence of patterns in a new three-component reaction-diffusion system. The system describes the coexistence and interaction of water reservoirs, vegetation, and bushfire…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
Transverse-momentum-dependent (TMD) gluon distributions have different operator definitions, depending on the process under consideration. We study that aspect of TMD factorization in the small-x limit, for the various unpolarized TMD gluon…
Mg alloys are promising lightweight structural materials due to their low density and excellent mechanical properties. However, their limited formability and ductility necessitate improvements in these properties, specifically through…
The understanding of the fusion probability is of particular importance to reveal the mechanism of producing superheavy elements. We present a microscopic study of the compound nucleus formation by combining time-dependent density…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
The dynamics of the jamming transition in a three-dimensional granular system under vertical vibration is studied using diffusing-wave spectroscopy. When the maximum acceleration of the external vibration is large, the granular system…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
We explore the thermodynamic geometry of a simple system that models the bistable dynamics of nucleic acid hairpins in single molecule force-extension experiments. Near equilibrium, optimal (minimum-dissipation) driving protocols are…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation.…
We report new ground-state structures and phase transitions in $\Sigma$5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. $\Sigma$5 tilt GBs have been extensively investigated over the past…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Deformation twinning in hexagonal crystals is often considered as a way to palliate the lack of independent slip systems. This mechanism might be either exacerbated or shut down in small-scale crystals whose mechanical behavior can…
Diffusion can be strongly affected by ballistic flights (long jumps) as well as long-lived sticking trajectories (long sticks). Using statistical inference techniques in the spirit of Granger causality, we investigate the appearance of long…
Break junctions provide tip-shaped contact electrodes that are fundamental components of nano and molecular electronics. However, the fabrication of break junctions remains notoriously time-consuming and difficult to parallelize. Here we…
To treat the problem of growing protoplanetary disc solids across the meter barrier, we consider a very simplified two-component coagulation-fragmentation model that consists of macroscopic boulders and smaller dust grains, the latter being…
Atomic Layer Deposition (ALD) is a promising technique for producing Josephson junctions (JJs) with lower defect densities for qubit applications. A key problem with using ALD for JJs is the interfacial layer (IL) that develops underneath…