相关论文: Active-Spin-State-Derived Descriptor for Hydrogen …
For the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase (HOD), the dioxygen (O2) dependent steps are rate-limiting along with a spin state crossover to the singlet spin state. Here, the primary triplet O2 molecule activation on…
In this work, we study the time evolution of a coherent spin state under the action of a non-hermitian hamiltonian. The hamiltonian is modeled by a one-axis twisting term plus a Lipkin-type interaction. We show that when the Lipkin…
All eigenstates and eigenvalues are determined for the spin- 1/2 $XXZ$ chain $H = 2J \sum_i ( S_{i}^{x} S_{i + 1}^{x} + S_{i}^{y} S_{i + 1}^{y} + \Delta S_i^z S_{i + 1}^{z})$ for rings with up to N=16 spins, for anisotropies $\Delta=0 ,…
We present a new selection rule for matrix elements of local spin operators in the $S=1/2$ ``Haldane-Shastry'' model. Based on this rule we extend a recent exact calculation \cite{H93} of the ground-state dynamical spin correlation function…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
The spin temperature of neutral hydrogen, which determines the 21 cm optical depth and brightness temperature, is set by the competition between radiative and collisional processes. In the high-redshift intergalactic medium, the dominant…
We perform inelastic neutron scattering measurements on the molecular nanomagnet Mn_12-acetate to measure the excitation spectrum up to 45meV (500K). We isolate magnetic excitations in two groups at 5-6.5meV (60-75K) and 8-10.5meV…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
The low concentration of proton donors in alkaline HER, subsequently leading to the extra water adsorption and dissociation steps, identifies the value of active sites (edge and basal sites) and crystal phases in lowering the extra…
The equations of perfect spin hydrodynamics are solved for the first time using a realistic (3+1)-dimensional hydrodynamic background, calibrated to reproduce a comprehensive set of hadronic observables, including rapidity distributions,…
The spin correlation parameters, polarization - $A_{N}$ and double spin correlation parameters - $A_{NN}$, are calculated in the framework of dynamical model (GKS) of the hadron-hadron interection in the whole region of small angles and for…
The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag,…
Recently experiments have shown very significant spin activity in biological molecules such as DNA, proteins, oligopeptides and aminoacids. Such molecules have in common their chiral structure, time reversal symmetry and the absence of…
We use a second-order rotational invariant Green's function method (RGM) and the high-temperature expansion (HTE) to calculate the thermodynamic properties, of the kagome-lattice spin-$S$ Heisenberg antiferromagnet with nearest-neighbor…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol electrooxidation and promote the…
We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic Heisenberg model on a stacked honeycomb lattice. Employing a generalized mean-field approximation for arbitrary…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…