相关论文: Coordination Engineering in Zirconium-Nitrogen-Fun…
We report the complex magnetic phase diagram and electronic structure of Cr2(Te1-xWx)O6 systems. While compounds with different x values possess the same crystal structure, they display different magnetic structures below and above xc =…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Neutrinos are particles that interact rarely, so identifying them requires large detectors which produce lots of data. Processing this data with the computing power available is becoming even more difficult as the detectors increase in size…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
The relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,…
Spin-orbit coupling is a single-particle phenomenon known to generate topological order, and electron-electron interactions cause ordered many-body phases to exist. The rich interplay of these two mechanisms is present in a broad range of…
Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia…
The Josephson junction is a crucial element in superconducting devices, and niobium is a promising candidate for the superconducting material due to its large energy gap relative to aluminum. AlO$_x$ has long been regarded as the highest…
Complementing STM/S, U/XPS, and APECS, BOLS-NEP theory enabled ZPS (USA patent) distils atomistic, dynamic, local, and quantitative information of bond relaxation and associated energetics, localization, quantum entrapment, and polarization…
The suppression of heavy quarkonium polarization at high transverse momentum ($p_T$) remains a persistent puzzle in quantum chromodynamics (QCD). We propose an effective open-quantum-system paradigm demonstrating that the heavy quark spin…
A collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the multigroup setting. The algorithm uses discrete energy and angle grids at two different resolutions and…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-based catalysts. In this study, magnetic…
Honeycomb layered tellurates represent a burgeoning class of multi-functional materials with fascinating crystal-structural versatility and a rich composition space. Despite their multifold capabilities, their compositional diversity…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
Motivated by recent progress in the spurion analysis of non-invertible selection rules (NISRs) arising from near-group fusion algebras, we further generalize the framework to a class of NISRs obtained from $\mathbb{Z}_2$ orbifolding of a…
Using density-functional theory calculations, the atomic and electronic structure of single-layer WS_2 attached to Zr and Co contacts are determined. Both metals form stable interfaces that are promising as contacts for injection of n-type…
Coherent coupling between single quantum objects is at the heart of modern quantum physics. When coupling is strong enough to prevail over decoherence, it can be used for the engineering of correlated quantum states. Especially for…
Entanglement is a crucial resource for achieving quantum advantages in quantum computation, quantum sensing, and quantum communication. As shown in this Letter, entanglement is also a valuable resource for the coherent control of the large…
Many robots are not equipped with a manipulator and many objects are not suitable for prehensile manipulation (such as large boxes and cylinders). In these cases, pushing is a simple yet effective non-prehensile skill for robots to interact…