相关论文: Active-Spin-State-Derived Descriptor for Hydrogen …
Two-dimensional transition metal dichalcogenides are among the most promising materials for water-splitting catalysts. While a variety of methods have been applied to promote the hydrogen evolution reaction on the transition metal…
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…
Motivated by the lack of direct evidence with inelastic neutron scattering of the well documented bound state of Heisenberg ferromagnets, we use the time-dependent Thermal Density Matrix Renormalization Group algorithm to study the…
In the framework of the first Born approximation, we present a semirelativistic theoretical study of the inelastic excitation ($1s_{1/2}\longrightarrow 2s_{1/2}$) of hydrogen atom by electronic impact. The incident and scattered electrons…
The effective interaction between the itinerant spin degrees of freedom in the paramagnetic phases of hole doped quantum Heisenberg antiferromagnets is investigated theoretically, based on the single-band t-J model on 1D lattice, at zero…
Interaction of electric fields with biological cells is indispensable for many physiological processes. Thermal electrical noise in the cellular environment has long been considered as the minimum threshold for detection of electrical…
We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic t-J Heisenberg model on the honeycomb lattice. Employing a generalized mean-field approximation for arbitrary…
We investigate the properties of CuVOF$_4$(H$_2$O)$_6$$\cdot$H$_2$O, in which two different spin species, Cu(II) and V(IV), form antiferromagnetic spin-1/2 dimers with weak interdimer coupling provided via hydrogen bonding. Using…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
Magnetic systems can exhibit thermally activated transitions whose timescales are often described by an Arrhenius law. However, robust predictions of such timescales are only available for certain cases. Inspired by the harmonic theory of…
To properly discover a charged Higgs Boson ($H^\pm$) requires its spin and couplings to be determined. We investigate how to utilize $\ttbar$ spin correlations to analyze the $H^\pm$ couplings in the decay $t\to bH^+\to b\tau^+\nu_\tau$.…
We report spin wave and DMRG studies of the ground and low-lying excited states of uniform and dimerized alternating spin chains. The DMRG procedure is also employed to obtain low-temperature thermodynamic properties of the system. The…
We present numerical calculations of the energetic separation between different spin states (singlet, triplet and quintet) for a simplified model of a deoxy-myoglobin protein using the variational quantum eigensolver (VQE) algorithm. The…
An understanding of the precise nature of a chemical reactivity descriptor is of utmost interest to quantum chemists. In the present investigation an attempt has been made to analyze whether the electrophilicity index is a reliable…
We present a joint experimental and theoretical study of spin coherence properties of 39K, 85Rb, 87Rb, and 133Cs atoms trapped in a solid parahydrogen matrix. We use optical pumping to prepare the spin states of the implanted atoms and…
We compute the zero temperature dynamical structure factor $S({\bf q},\omega)$ of the triangular lattice Heisenberg model (TLHM) using a Schwinger boson approach that includes the Gaussian fluctuations ($1/N$ corrections) of the saddle…
Motivated by recent inelastic neutron scattering experiment we examine magnetic properties of LiV2O4. We consider a model which describes the half-filled localized A1g spins interacting via frustrated antiferromagnetic Heisenberg exchange…
We employ real-space variational quantum Monte Carlo methods with resonating valence bond many-body wave functions to investigate electron correlation effects in the Kagome system $Zn_xCu_{4-x}O_6$. Using three trial wave functions of the…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
We demonstrate an electrically controlled high-spin (S=5/2) to low-spin (S=1/2) transition in a three-terminal device incorporating a single Mn2+ ion coordinated by two terpyridine ligands. By adjusting the gate-voltage we reduce the…