Agricultural clusters play a powerful role in promoting the agricultural transformation and rejuvenation of rural areas. However, no in-depth exploration has been made on how agricultural clusters form and evolve, especially in the context of China&r...
Photosynthetic water splitting, when synergized with hydrogen production catalyzed by hydrogenases, emerges as a promising avenue for clean and renewable energy. However, theoretical calculations have faced challenges in elucidating the low-lying spi...
The objective of this research is to determine how proximity between organizations promotes the intensity of relationships and facilitates the exchange of information and knowledge in the relationship between the parent firm and the spin-off and its...
Spin Hamiltonians, like the Heisenberg model, are used to describe the magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities, such as heat capacities, magnetic susceptibilities or neutron-scattering sp...
The bipartite entanglement of a quantum spin-1 Heisenberg diamond cluster in the presence of the external magnetic field is quantified through the negativity, which is calculated for spin pairs from a diagonal and a side of the diamond spin cluster t...
Cluster molecular magnets prove their potential for applications in quantum technologies, encouraging studies of quantum entanglement in spin systems. In the paper we discuss quantum entanglement properties of pentamer cluster composed of spins
Spin models like the Heisenberg Hamiltonian effectively describe the interactions of open-shell transition-metal ions on a lattice and can account for various properties of magnetic solids and molecules. Numerical methods are usually required to find...
Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree–Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site–spin product state for the restoration...
The involvement of spin symmetry in the evaluation of zero-field energy levels in polynuclear transition metal and lanthanide complexes facilitates the division of the large-scale Hamiltonian matrix referring to isotropic exchange. This method is bas...
Magnetic and magnetocaloric properties of a spin-1 Heisenberg diamond cluster with two different coupling constants are investigated with the help of an exact diagonalization based on the Kambe’s method, which employs a local conservation of co...
Magnetic field sensors based on the giant magnetoresistance (GMR) effect have a number of practical current and future applications. We report on a modeling of the magnetoresistive response of moving spin-valve (SV) GMR sensors combined in certain cl...
Clustering ball spinning (CBS) forming is a novel approach to manufacturing a complex curved surface. In order to explore the forming limit of magnesium alloy in the CBS forming process, the modified GTN model was incorporated into the FE simulation...
Density functional theory calculations found that spin density distributions of platinum clusters adsorbed on nanometer-size defective graphene patches with zigzag edges deviate strongly from those in the corresponding bare clusters, due to strong Pt...
The electron–electron, or zero-field interaction (ZFI) in the electron paramagnetic resonance (EPR) of high-spin transition ions in metalloproteins and coordination complexes, is commonly described by a simple spin Hamiltonian that is second-or...
Methods for the synthesis of binuclear [Cu(hfac)2LEt]2 and tetranuclear [[Cu(hfac)2]4(LEt)2] heterospin compounds based on copper hexafluoroacetylacetonate [Cu(hfac)2] and 2-(4-ethylpyridin-3-yl)-4,5-bis(spirocyclopentyl)-4,5-dihydro-1H-imidazole-3-o...
While either a spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation
In this work, we have observed that some chiral boron clusters (
The present article is a short overview of the theoretical modeling of spin transitions in polymetallic compounds. As distinguished from many insightful reviews on this topic, the present work is focused on the nature of cooperative interaction of th...
We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the atomic di...
Advances in quantum computing technology have been made in recent years due to the evolution of spin clusters. Recent studies have tended towards spin cluster subgeometries to understand more complex structures better. These molecular magnets provide...
Empirical laws proposed for the decline in star spin with time have heretofore been tested using ambiguous fitting models. We develop an analytical inverse model that uses histogram data to unequivocally determine the physical law governing how dwarf...
The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projec...
An account of symmetry is very fruitful in studies of quantum spin systems. In the present paper we demonstrate how to use the spin SU(2) and the point symmetries in optimization of the theoretical condensed matter tools: the exact diagonalization, t...
Using the density-matrix renormalization group method and quantum Monte Carlo simulation, we studied numerically the energy spectrum and thermodynamics of the quantum Heisenberg spin model for narrow graphene nanoribbons and their derivatives with pe...
We analyzed recent experimental data on the disassembly of
The molecular cluster system [Fe
We evaluate a coupled oscillator solver by applying it to square lattice (N × N) Ising spin problems for N values up to 50. The Ising problems are converted to a classical coupled oscillator model that includes both positive (ferromagnetic-like) and...
We have presented in this paper a new cluster Ansatz for the wave operator for open-shell and/or quasidegenerate states, which takes care of strong relaxation and correlation effects in a compact and efficient manner. This Ansatz allows contraction a...
In this publication, we report on the study of the magnetic anisotropy of the cubane type tetranuclear cluster of Ni(II), [Ni4(L)4(MeOH)4] (H2L = salicylidene-2-ethanolamine; MeOH = methanol), by the means of angular-resolved magnetometry and polariz...
In this paper, we focus on the properties of local energy minima and energy barriers in immobilized dense clusters of magnetic nanoparticles. Understanding of these features is highly interesting both for the fundamental physics of disordered systems...
Polycyclic aromatic hydrocarbons (PAHs), such as naphthalene, are potential health risks due to their carcinogenic and mutagenic effects. Bacteria from the genus Rhodococcus are able to metabolise a wide variety of pollutants such as alkanes, aromati...
Herein, the collective effects of spin polarization in a degenerate electron gas of an arbitrary space dimension are discussed. We consider these low-dimensional systems in light of potential wells (rectangular or cylindrical), and as a two- or one-d...
Spin-crossover clusters with iron(II) high nuclearity are rare. By using 3,5-bis(pyridin-2-yl)-1,2,4-triazole (bptH) as the ligand with two bidentate chelating sites, we successfully obtained three pentanuclear iron(II) cluster helicate compounds [{F...
Ferromagnetic cluster spin wave theory (FCSWT) provides an exact and concise description of the low-energy excitations from the ferromagnetic ground state in finite magnetic systems, such as bounded magnetic molecules. In particular, this theory is a...
Cotton gin trash (CGT) is composed of fibre residues, leaves, dust particles, soil, and other materials derived during the ginning and yarn-spinning process in processing industries. In the cotton-spinning industrial clusters, farmers are using CGT a...
Molecular magnets provide a playground of interesting phenomena and interactions that have direct applications for quantum computation and magnetic systems. A general understanding of the underlying geometries for molecular magnets therefore generate...
The empirical Lewis picture of the chemical bond dominates the view chemists have of molecules, of their stability and reactivity. Within the mathematical framework of quantum mechanics, all this chemical information is hidden in the many-particle wa...
Ibuprofen is a non-steroidal anti-inflammatory drug (NSAID) with analgesic and antipyretic effects. Understanding the molecular mechanisms of drug interaction with cell membranes is important to improving drug delivery, uptake by cells, possible side...
This publication reviews recent advances in polarized neutron diffraction (PND) studies of magnetic anisotropy in coordination compounds comprising d or f elements and having different nuclearities. All these studies illustrate the extent to which PN...
The new polyoxometalate [Co7(OH)6(H2O)2(CH3COO)4(PW9O34)2]13− (1) has been synthesized and characterized by IR, UV-Vis-NIR, TGA-TDA, X-ray single crystal analysis, and magnetic studies; 1 consists of two trilacunary heptadentate B-α-[PW9O...
Analysis of the EPR of dilute transition-ion complexes and metalloproteins in random phases, such as frozen solutions, powders, glasses, and gels, requires a model for the spectral ‘powder’ shape. Such a model comprises a description of t...
An analysis of alternative expressions of the state–specific (SS) multi–reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It...
The theory of Frame transformation relations between the states of Born Oppenheimer and the weak coupling approximations is developed for polyatomic molecules. The symmetry relations are a generalization of the frame transformation relations derived...
We study the topological defects and spin structures of rotating SU(3) spin–orbit-coupled spin F
We investigate emergent conductive phenomena triggered by collinear antiferromagnetic orderings. We show that an up-down-zero spin configuration in a triangle cluster leads to linear and nonlinear spin conductivities even without the relativistic spi...
Using the unique combination of atomically resolved atom probe tomography (APT) and volume averaged neutron (resonance) spin echo (NRSE and NSE) experiments, the influence of nano-scaled clusters on the spin relaxation in spin glasses was studied. Fo...
The double-cubane cluster (DCC) refers to an [Fe8S9] iron-sulfur complex that is otherwise only known to exist in nitrogenases. Containing a bridging µ2-S ligand, the DCC in the DCC-containing protein (DCCP) is covalently linked to the protein scaffo...
The S2 state produces two basic electron paramagnetic resonance signal types due to the manganese cluster in oxygen-evolving complex, which are influenced by the solvents, and cryoprotectant added to the photosystem II samples. It is presumed that a...
The physics of high-
Spherical nanoclusters with countable member atoms and delocalized valence orbitals are superatoms with properties analogous to those of simple atoms. This is reflected, in particular, in their optical spectra and magnetic properties, in a similar se...
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