Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’...
Electronic and spin structures of open-shell molecules and clusters were investigated as possible building blocks for the construction of one- and two-dimensional quantum spin alignment systems which exhibited several characteristic quantum propertie...
The two coordination compounds of cobalt were designed and synthesized. The substrates were carefully selected to allow gentle tuning of the molecular structure of the designed compounds. The crystal, molecular and supramolecular structure of studied...
Based on the rotational symmetry of isolated quantum systems, Racah’s algebra plays a significant role in nuclear, atomic and molecular physics, and at several places elsewhere. For N-particle (quantum) systems, for example, this algebra helps carry...
A procedure to obtain relativistic expressions for photoionisation angular distribution parameters using the helicity formulation is discussed for open-shell atoms. Electric dipole and quadrupole transition matrix elements were considered in the pres...
One of the central concepts in the principles of Industry 4.0 relates to the methodology for designing and implementing the digital shell of the manufacturing process components. This concept, the Asset Administration Shell (AAS), embodies a systemat...
Diradical character is one of the characteristic quantities of functional open-shell molecules. Prof. Nakano devotedly studied the relationship between diradical character and material properties of open-shell molecules; now, we can use the diradical...
While the photophysics of closed-shell organic molecules is well established, much less is known about open-shell systems containing interacting radical pairs. In this work, we investigate the ultrafast excited state dynamics of a singlet verdazyl di...
Degenerate third-order nonlinear optical (NLO) responses of organic molecules have a wide range of applications in science and engineering because they relate to the intensity-dependent refractive index (IDRI) and nonlinear absorption (NLA), such as...
A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence...
We applied our analysis, based on a linear response function of density and spin density, to two typical transition metal complex systems-the reaction centers of P450, and oxygen evolving center in Photosystem II, both of which contain open-shell tra...
The structure, bonding, and properties of diradicals, triradicals, and polyradicals have been investigated using broken symmetry (BS) molecular orbital (MO) and BS density functional theory (DFT) methods, which are regarded as the first steps in the...
Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhod...
Non-perturbative approaches to linear and nonlinear responses (NLR) of atoms, molecules, and molecular aggregates are reviewed in relation to low and high harmonic generations (HG) by laser fields. These response properties are effective for the gene...
Accurate potential energy curves (PECs) are determined for the twenty-two electronic states of LiRb. In contrast to previous studies, the applied approach relies on the first principle calculations involving correlation among all electrons. The curre...
The energy-dependent population of fine quantum states in single electron capture (SEC) reflects the intrinsic collision dynamics. Here we report experimental studies of Ar7+ ions colliding with He in the energy range of 1.05–17.5 keV/u. Owing...
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...
In this work, we present fully
The exchange coupling, represented by the J parameter, is of tremendous importance in understanding the reactivity and magnetic behavior of open-shell molecular systems. In the past, it was the subject of theoretical investigations, but these studies...
Several interesting physical phenomena and industrial applications explained by the dressed photon have been reported in recent years. These require a novel concept in an off-shell science that deviates from the conventional optics, satisfying energy...
Since the synthesis of ferrocene in 1951, metallocenes have attracted attention, making the accurate prediction of their electronic structure and ionization energy crucial for understanding their photophysical and electrochemical behavior in material...
High precision atomic data are indispensable for studies of fundamental symmetries, tests of fundamental physics postulates, developments of atomic clocks, ultracold atom experiments, astrophysics, plasma science, and many other fields of research. W...
This paper analyzes how special relativity changes the equation for the many-body-induced current density starting from the Foldy–Wouthuysen diagonalization of the Dirac–Coulomb Hamiltonian. This current density differs from that obtained...
Computational electron paramagnetic resonance (EPR) spectroscopy is an important field of applied quantum chemistry that contributes greatly to connecting spectroscopic observations with the fundamental description of electronic structure for open-sh...
Geometric and electronic structure changes in the copper (Cu) centers in bilirubin oxidase (BOD) upon a four-electron reduction were investigated by quantum mechanics/molecular mechanics (QM/MM) calculations. For the QM region, the unrestricted densi...
Metal-free two-dimensional (2D) polymers built from open-shell π-conjugated units offer a promising platform for realizing correlation-driven magnetism without transition metal elements. Here, we present a systematic first-principles study of phen...
Iron(III) oxide and cobalt(III) oxide can form distinct spatial and spin configurations. Kite, spindle, and linear geometries have been shown to be stable for the specified electron configurations; however, these oxides generally favor higher open-sh...
The electronic structure of coordination compounds with lanthanide ions is studied by means of density functional theory (DFT) calculations. This work deals with the electronic structure and properties of open-shell systems based on the calculation o...
The results of a study of the contact interaction of an open shell and a chrome-plated shaft with elastomeric filler installed coaxially are presented. The considered contact system is a model of the original design of the shell damper of dry frictio...
Thermal stability of core-shell structured nanoparticles is of vital importance to their practical applications at elevated temperature. Understanding the evolution of chemical distribution and the crystal structure of core-shell nanostructures with...
The small-system method (SSM) exploits the unique feature of finite-sized open systems, whose thermodynamic quantities scale with the inverse system size. This scaling enables the calculation of properties in the thermodynamic limit of macroscopic sy...
Translating knowledge into formal representation for the purpose of building an expert system is a daunting task for domain experts and requires information technology (IT) competence and software developer support. The availability of open and robus...
Soft tissue infections in open fractures or burns are major cause for high morbidity in trauma patients. Sustained, long-term and localized delivery of antimicrobial agents is needed for early eradication of these infections. Traditional (topical or...
Determining the geometric characteristics of even complex cross-sections of steel beams is not a major challenge nowadays. The problem arises when openings of various shapes and sizes appear at more or less regular intervals along the length of the b...
The VIP collaboration is performing high sensitivity tests of the Pauli Exclusion Principle for electrons in the extremely low cosmic background environment of the underground Gran Sasso National Laboratory INFN (Italy). In particular, the VIP-2 Open...
The generation of solid-density plasmas in a controlled manner using an X-ray free electron laser (XFEL) has opened up the possibility of diagnosing the atomic properties of hot, strongly coupled systems in novel ways. Previous work has concentrated...
This research aims to deepen the understanding of the interaction mechanisms between microwave and matter in a metal-ceramic system based on in situ synchrotron radiation computed tomography. A special internal “core-shell” microstructure was discove...
This study introduces a novel approach for fabricating ZnS/Al2O3/TaSe2 heterostructured core/shell nanowires (NWs) through the selenization of a metallic Ta thin film precursor. The synthesis process involves a meticulously designed four-step protoco...
A hydrogel system with the ability to control the delivery of multiple drugs has gained increasing interest for localized disease treatment and tissue engineering applications. In this study, a triple-drug-loaded model based on a core/shell fiber sys...
The rapid evolution of 5G technology, while offering substantial benefits, concurrently presents complex cybersecurity challenges. Current cybersecurity systems often fall short in addressing challenges such as the lack of realism of the 5G network,...
Oysters have the potential to be a part of more sustainable farming systems, such as multitrophic systems integrated into biofloc systems, due to their filtration activity, which enables them to act as organic consumers. However, the stress experienc...
In the context of Industry 4.0, lot of effort is being put to achieve interoperability among industrial applications. As the definition and adoption of communication standards are of paramount importance for the realization of interoperability, durin...
Modularised wall panels are increasingly used in building and construction. A new double-skin composite (DSC) wall system technology uses clinch seams to combine two roll-formed open section profiles into a hollow steel shell that is then filled with...
To realize the efficient utilization of biochar and construction solid waste in building materials production, a novel core–shell aggregate concept is proposed, in which artificial aggregates are prepared by encapsulating coarse-particle bamboo...
Low-Earth-orbit (LEO) megaconstellations are transforming satellite communications from sparse, ground-controlled infrastructures into dense, dynamic, and increasingly autonomous space networks, while their global coverage capability is fundamentally...
Computer-interpretable Guideline (CIG) systems are important tools for ensuring healthcare practice quality and standardization. They usually provide a tool to acquire CIGs, and one to execute them on specific patients. Current CIG systems rely on th...
Smart Network Interface Cards (SmartNICs) represent a paradigm shift in system architecture by offloading packet processing and selected application logic from the host CPU to the network interface itself. This architectural evolution reduces end-to-...
A simple and effective way to prepare multi-walled carbon nanotubes (MWNT)//silica hybrid microcapsules (colloidosomes) is presented. These microcapsules have been generated by emulsion templating in a biphasic oil-in-water (o/w) system. Two trialkox...
A new system for the easy loading and NIR light-triggered release of drugs is introduced. It consists of poly(ε-caprolactone) (PCL) hollow nanoparticles with surface openings containing a biodegradable fatty acid with phase-change ability and...
Bowl-shaped gold nanoparticles (BAuNPs) are of significant interest due to their tunable localized surface plasmon resonance (LSPR) properties. This report presents a new synthesis method that uses hemispherical hydrogen nanobubbles on planar, non-co...
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