相关论文: Generating and grading 34 Optimized Norm-Conservin…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
To accurately predict the synthesis cross-sections of superheavy elements, identifying the optimal projectile-target combinations and the evaporation channels at specific collision energies, we have attempted to utilize high-quality…
Constitutive models play a crucial role in materials science as they describe the behavior of the materials in mathematical forms. Over the last few decades, the rapid development of manufacturing technologies have led to the discovery of…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…
We have addressed the study of non-leptonic weak decays of heavy hadrons ($\Lambda_b, \Lambda_c, B$ and $D$), with external and internal emission to give two final hadrons, taking into account the spin-angular momentum structure of the…
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…
Quantum nanostructures offer crucial applications in electronics, photonics, materials, drugs, etc. For accurate design and analysis of nanostructures and materials, simulations of the Schrodinger or Schrodinger-like equation are always…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
The formulation of a new prism finite element is presented for the nonlinear analysis of solid shells subject to large strains and large displacements. The element is based on hierarchical, heterogeneous, and anisotropic shape functions. As…
Computational formulations for large strain, polyconvex, nearly incompressible elasticity have been extensively studied, but research on enhancing solution schemes that offer better tradeoffs between accuracy, robustness, and computational…
A new adaptive weighted essentially non-oscillatory WENO-$\theta$ scheme in the context of finite difference is proposed. Depending on the smoothness of the large stencil used in the reconstruction of the numerical flux, a parameter…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Hydrogen-rich superhydrides are believed to be very promising high-T$_c$ superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high…
Audio-Visual Source Localization (AVSL) is the task of identifying specific sounding objects in the scene given audio cues. In our work, we focus on semi-supervised AVSL with pseudo-labeling. To address the issues with vanilla hard…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…