Search Results (594)

Intermediate-band photovoltaics promise single-junction efficiencies that exceed the Shockley and Queisser limit, yet viable material platforms and device geometries remain under debate. Here, we perform comprehensive two-dimensional device-scale simulations using Silvaco Atlas TCAD to analyze p-i-n In_0.20Ga_0.80N solar cells in which the intermediate band is supplied by In_0.35Ga_0.65N quantum dots located inside the intrinsic layer. Quantum-dot diameters from 1 nm to 10 nm and areal densities up to 116 dots per period are evaluated under AM 1.5G, one-sun illumination at 300 K. The baseline pn junction achieves a simulated power-conversion efficiency of 33.9%. The incorporation of a single 1 nm quantum-dot layer dramatically increases efficiency to 48.1%, driven by a 35% enhancement in short-circuit current density while maintaining open-circuit voltage stability. Further increases in dot density continue to boost current but with diminishing benefit; the highest efficiency recorded, 49.4% at 116 dots, is only 1.4 percentage points above the 40-dot configuration. The improvements originate from two-step sub-band-gap absorption mediated by the quantum dots and from enhanced carrier collection in a widened depletion region. These results define a practical design window centred on approximately 1 nm dots and about 40 dots per period, balancing substantial efficiency gains with manageable structural complexity and providing concrete targets for epitaxial implementation. Full article

Conjecture $\mathcal{O}$ (and the Gamma Conjectures), introduced by Galkin, Golyshev, and Iritani stand as pivotal open problems in the quantum cohomology of Fano manifolds, bridging algebraic geometry, mathematical physics, and representation theory. These conjectures aim to decode the structural essence of quantum multiplication by uncovering profound connections between spectral properties of quantum cohomology operators and the underlying geometry of Fano manifolds. Conjecture $\mathcal{O}$ specifically investigates the spectral simplicity and eigenvalue distribution of the operator associated with the first Chern class $c_1$ in quantum cohomology rings, positing that its eigenvalues govern the convergence and asymptotic behavior of quantum products. Full article

The development of novel platinum-based anticancer agents remains a critical objective in medicinal inorganic chemistry, particularly in light of resistance and toxicity limitations associated with cisplatin. In this study, the synthesis, structural characterization, quantum chemical analysis, and cytotoxic evaluation of four new acetylplatinum(II) complexes (cis-[Pt(COMe)₂(PASO₂)₂], cis-[Pt(COMe)₂(DAPTA)₂], trans-[Pt(COMe)Cl(DAPTA)₂], and trans-[Pt(COMe)Cl(PASO₂)]: 1–4, respectively) bearing cage phosphine ligands PASO₂ (2-thia-1,3,5-triaza-phosphaadamantane 2,2-dioxide) and DAPTA (3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane) are presented. The coordination geometries and NMR spectral features of the cis/trans isomers were elucidated through multinuclear NMR and DFT calculations at the B3LYP/6-311++G(d,p)/LanL2DZ level, with strong agreement between experimental and theoretical data. Quantum Theory of Atoms in Molecules (QTAIM) analysis was applied to investigate bonding interactions and assess the covalent character of Pt–ligand bonds. Cytotoxicity was evaluated against five human cancer cell lines. The PASO₂-containing complex in cis-configuration, 1, demonstrated superior activity against thyroid (8505C) and head and neck (A253) cancer cells, with potency surpassing that of cisplatin. The DAPTA complex 2 showed enhanced activity toward ovarian (A2780) cancer cells. These findings highlight the influence of ligand structure and isomerism on biological activity, supporting the rational design of phosphine-based Pt(II) anticancer drugs. Full article

In order to design new materials at atomic-length scales, there is a need to connect the fractal nature of fracture surfaces at the atomic scale using quantum mechanics modeling with that of the experimental data of fracture surfaces at macroscopic-length scales. We use a semi-empirical quantum mechanics simulation of fracture in amorphous silica to calculate a parameter identified as a critical characteristic length, $a_0$, which has been experimentally derived from the fractal nature of fracture for many materials that fail in a brittle matter. To our knowledge, there are no known simulation models other than our related research that use the fractal parameter $a_0$ to describe the fractal fracture of the fracture surface using quantum mechanical simulations. We provide evidence that $a_0$ can be calculated at both the atomic and macroscopic scale, making it a fundamental property of the structure and one of the elements of fractal fracture. We use a continuous random network model and reaction coordinate method to simulate fracture. We propose that fracture in amorphous silica occurs due to bond reconfiguration resulting in increased strain volume at the crack tip. We hypothesize two specific configurations leading to fracture from a four-fold ring reconfiguration to three-fold ring or (newly observed) five-fold ring configurations resulting in a change in volume. Finally, we define a reconfiguration fracture energy at the atomic level, which is approximately the value of the experimental fracture surface energy. Full article

The general framework of Entropic Dynamics (ED) is used to construct non-relativistic models of relational Quantum Mechanics from well-known inference principles—probability, entropy and information geometry. Although only partially relational—the absolute structures of simultaneity and Euclidean geometry are still retained—these models provide a useful testing ground for ideas that will prove useful in the context of more realistic relativistic theories. The fact that in ED the positions of particles have definite values, just as in classical mechanics, has allowed us to adapt to the quantum case some intuitions from Barbour and Bertotti’s classical framework. Here, however, we propose a new measure of the mismatch between successive states that is adapted to the information metric and the symplectic structures of the quantum phase space. We make explicit that ED is temporally relational and we construct non-relativistic quantum models that are spatially relational with respect to rigid translations and rotations. The ED approach settles the longstanding question of what form the constraints of a classical theory should take after quantization: the quantum constraints that express relationality are to be imposed on expectation values. To highlight the potential impact of these developments, the non-relativistic quantum model is parametrized into a generally covariant form and we show that the ED approach evades the analogue of what in quantum gravity has been called the problem of time. Full article

During atmospheric reentry, a significant number of chemical reactions are produced inside the high-temperature shock wave formed upstream of the spacecraft. Chemical reactions can significantly alter the flowfield structure surrounding the vehicle and affect surface properties, including heat transfer, pressure, and skin friction coefficients. In this scenario, the primary goal of this investigation is to evaluate the Quantum-Kinetic chemistry model for computing rarefied reactive gas flow over simple and complex geometries. The results are compared with well-established reaction models available for the transitional flow regime. The study focuses on two configurations, a sphere and the Orion capsule, analyzed at different altitudes to assess the impact of chemical nonequilibrium across varying flow rarefaction levels. Including chemical reactions led to lower post-shock temperatures, broader shock structures, and significant species dissociation in both geometries. These effects strongly influenced the surface heat flux, pressure, and temperature distributions. Comparison with results from the literature confirmed the validity of the implemented QK model and highlighted the importance of including chemical kinetics when simulating hypersonic flows in the upper atmosphere. Full article

The deamidation rate is relatively high for Asn residues with Phe as the C-terminal adjacent residue in γS-crystallin, which is one of the human crystalline lens proteins. However, peptide-based experiments indicated that bulky amino acid residues on the C-terminal side impaired Asn deamination. In this study, we hypothesized that the side chain of Phe affects the Asn deamidation rate and investigated the succinimide formation process using quantum chemical calculations. The B3LYP density functional theory was used to obtain optimized geometries of energy minima and transition states, and MP2 and M06-2X calculations were used to obtain the single-point energy. Activation barriers and rate-determining step changed depending on the orientation of the Phe side chain. In pathways where an interaction occurred between the benzene ring and the amide group of the Asn residue, the activation barrier was lower than in pathways where this interaction did not occur. Since the aromatic ring is oriented toward the Asn side in experimentally determined structures of γS-crystallin, the above interaction is considered to enhance the Asn deamidation. Full article

We present novel proofs of the Riemann hypothesis by extending the standard complex Riemann zeta function into a quaternionic algebraic framework. Utilizing λ-regularization, we construct a symmetrized form that ensures analytic continuation and restores critical-line reflection symmetry, a key structural property of the Riemann ξ(s) function. This formulation reveals that all nontrivial zeros of the zeta function must lie along the critical line Re(s) = 1/2, offering a constructive and algebraic resolution to this fundamental conjecture. Our method is built on convexity and symmetrical principles that generalize naturally to higher-dimensional hypercomplex spaces. We also explore the broader implications of this framework in quantum statistical physics. In particular, the λ-regularized quaternionic zeta function governs thermodynamic properties and phase transitions in Bose–Einstein condensates. This quaternionic extension of the zeta function encodes oscillatory behavior and introduces critical hypersurfaces that serve as higher-dimensional analogues of the classical critical line. By linking the spectral features of the zeta function to measurable physical phenomena, our work uncovers a profound connection between analytic number theory, hypercomplex geometry, and quantum field theory, suggesting a unified structure underlying prime distributions and quantum coherence. Full article

[1,4,7,10-Tetraazacyclododecano-κ⁴N^1,4,7,10(3-)]silicon(IV) chloride was synthesized from 1,4,7,10-tetraazacyclododecane (cyclen), n-butyl lithium, and silicon tetrachloride. The crystal structure analysis reveals that this cationic compound is a dimer in the solid state with pentacoordinate silicon atoms. The compound was characterized by melting point, IR, and NMR spectroscopy. The quantum chemical analysis shows that this compound might be an interesting precursor to generate a mononuclear silicon (IV) complex with unusual reactivity due to nearly planar tetracoordinate coordination geometry at the silicon atom. Full article

We investigate a generalized quantum Schrödinger equation in a comb-like structure that imposes geometric constraints on spatial variables. The model is extended by the introduction of nonlocal and fractional potentials to capture memory effects in both space and time. We consider four distinct scenarios: (i) a time-dependent nonlocal potential, (ii) a spatially nonlocal potential, (iii) a combined space–time nonlocal interaction with memory kernels, and (iv) a fractional spatial derivative, which is related to distributions asymptotically governed by power laws and to a position-dependent effective mass. For each scenario, we propose solutions based on the Green’s function for arbitrary initial conditions and analyze the resulting quantum dynamics. Our results reveal distinct spreading regimes, depending on the type of non-locality and the fractional operator applied to the spatial variable. These findings contribute to the broader generalization of comb models and open new questions for exploring quantum dynamics in backbone-like structures. Full article

In this work, we undertake a comprehensive study of the functional measure of gravitational path integrals within a general framework involving non-trivial configuration spaces. As in Riemannian geometry, the integration over non-trival configuration spaces requires a metric. We examine the interplay between the functional measure and the dynamics of spacetime for general configuration-space metrics. The functional measure gives an exact contribution to the effective action at the one-loop level. We discuss the implications and phenomenological consequences of this correction, shedding light on the role of the functional measure in quantum gravity theories. In particular, we describe a mechanism in which the graviton acquires a mass from the functional measure without violating the diffeomorphism symmetry nor including Stückelberg fields. Since gauge invariance is not violated, the number of degrees of freedom goes as in general relativity. For the same reason, Boulware–Deser ghosts and the vDVZ discontinuity do not show up. The graviton thus becomes massive at the quantum level while avoiding the usual issues of massive gravity. Full article

In this paper, we analytically investigate a diatomic molecule subject to the Morse potential under the small oscillations regime, immersed in a medium with a point defect representing impurities or vacancies in an elastic system. Initially, we apply the small oscillations method to the Morse potential to obtain an analogue to the harmonic potential, and then we solve the generalized Schrödinger equation considering the geometric effects of the defect. The solutions obtained for the bound states reveal that the energy levels and the radial stability point of the molecule are modified by the presence of the defect, depending on the parameters associated with the geometry of the medium. In a second step, we analyze the thermodynamic properties of the system in contact with a thermal reservoir at finite temperature. We derive analytical expressions for the internal energy, Helmholtz free energy, entropy, and specific heat, showing that all these quantities are influenced by the presence of the point defect. The results demonstrate how structural defects alter the quantum and thermodynamic behavior of confined molecules, contributing to the understanding of systems in non-trivial elastic media. Full article

The rotational spectra of xanthene and its oxidation product xanthone were investigated by combining quantum chemical calculations with Fourier transform microwave spectroscopy in a jet-cooled environment. Xanthone was unexpectedly generated in the experiment when water was present in the reservoir of xanthene leading to the total disappearance of xanthene after few hours. Structurally, xanthone shows a near planar disposition, whereas xanthene exhibits a non-planar geometry with both benzene rings twisted out of the molecular plane. This geometry enables an inversion motion between two equivalent conformers, giving rise to a splitting in the ground vibrational state. A two-state analysis of the vibration–rotation interaction for the $v=0$ and $v=1$ states gives an energy separation between these states (inversion splitting) of $\Delta E_{01}=4689.7095\left(10\right)\mathrm{MHz}$. This large-amplitude motion leads to vibration–rotation coupling of energy levels. A symmetric double-minimum inversion potential function was determined, resulting in a barrier of about 45 cm⁻¹ in good agreement with that obtained by DFT quantum chemical calculations. Full article

This work investigates the dynamics of a charged scalar boson in the Melvin universe by solving the Klein–Gordon equation with minimal coupling in both inertial and non-inertial frames. Non-inertial effects are introduced through a rotating reference frame, resulting in a modified spacetime geometry and the appearance of a critical radius that limits the radial domain of the field. Analytical solutions are obtained under appropriate approximations, and the corresponding energy spectra are derived. The results indicate that both the magnetic field and non-inertial effects modify the energy levels, with additional contributions depending on the coupling between the rotation parameter and the quantum numbers. A numerical analysis is also presented, illustrating the behavior of the solutions for two characteristic magnetic field scales: one that may be considered extreme, of the order of the ones proposed to be produced in heavy-ion collisions, and another near the Planck scale. Full article

Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C₅N₂-based targeted drug carrier to study the delivery mechanism of anticancer drugs, particularly cisplatin, carmustine, and mechlorethamine, using density functional theory (DFT). The geometries of the drugs, the C₅N₂ substrate, and the drug@C₅N₂ complexes were optimized at the PBE0-D3BJ/def2SVP level of theory. Interaction energy was computed for the complexes which follow the trend, i.e., cisplatin@C₅N₂ (−27.60 kcal mol⁻¹) > carmustine@C₅N₂ (−19.69 kcal mol⁻¹) > mechlorethamine@C₅N₂ (−17.79 kcal mol⁻¹). The non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses confirmed the presence of van der Waals forces between the carmustine@C₅N₂ and mechlorethamine@C₅N₂ complexes, while weak hydrogen bonding has also been observed between the cisplatin@C₅N₂ complex. Electron localization function (ELF) analysis was performed to analyze the degree of delocalization of electrons within the complexes. The electronic properties of the analytes and the C₅N₂ substrate confirmed the enhanced reactivity of the complexes and illustrated electron density shift between the drugs and the C₅N₂ sheet. Recovery time was determined to assess the biocompatibility and the desorption behavior of the drugs. Moreover, negative solvation energies and increased dipole moments in a solvent phase manifested enhanced solubility and easy circulation of the drugs in biological media. Subsequently, this study illustrates that cisplatin@C₅N₂, carmustine@C₅N₂, and mechlorethamine@C₅N₂ complexes can be utilized as efficient drug delivery systems. Full article