Revealing the key flavor components of Pixian Doubanjiang by molecular sensory science and flavor omics approaches and the interactions among flavor substances by quantum chemistry calculation.

Titanium carbide (TiC) and titanium nitride (TiN) crystals are known for their mechanical strength and thermal stability, making them useful where high temperature applications are required. In this study we have discussed that how these materials behave under thermal stress computing their second and third order elastic constants and Gruneisen parameters above room temperature in the temperature range 300 -1000 K. We have used computational approach using python codes based on the formulation originated from quantum mechanics. With the help of these python codes, we computed second and third-order elastic constants taking Coulomb potential as long range potential and Born-Mayer potential as short range potential. The variation in the values of these constants tells us about the material’s response when subjected to stress at elevated temperatures. We also computed absolute value of average Gruneisen parameters along different crystallographic directions <100>, <110> and <111> for longitudinal and shear waves. These parameters determine the lattice anharmonicity, which show how materials response under thermal stress. The values of average Gruneisen parameters for these materials along different crystallographic directions provide the information about the anisotropic behavior in relation to thermodynamic response. These results improve our understanding of how elastic and thermal behaviours interact in the materials under investigation, which further support the development of materials best suited to be used under extreme temperature conditions.

Editorial: Recent mathematical and theoretical progress in quantum mechanics

Abstract Quantum mechanics plays a key role in warm dense matter plasmas and high-energy fusion particles under extreme conditions. Real-time time-dependent orbital-free density functional theory (OFDFT) avoids the orthogonal operations on wavefunctions and the use of k -point sampling in the Brillouin zone, showing advantages over the Kohn-Sham DFT. With an appropriate dynamic kinetic energy potential, OFDFT is suitable for simulating dynamic properties of materials under extreme conditions, such as electronic stopping power in warm dense matter. We propose a revised form of the dynamic kinetic energy potential by introducing a scaling factor to refine the approximation of the dynamic Lindhard function’s derivative. Compared with the Kohn-Sham DFT results, the proposed method effectively mitigates the overestimation of the Bragg peak in the electronic stopping power observed in previous OFDFT results. By testing bulk materials including Al, Si, D, Li, and Mg up to 512 atoms, our results show that this method is efficient and applicable for studying stopping power in large-scale material systems.

This Perspective Article develops a conceptual framework in which space, time, gravity, and entanglement emerge from the behaviour of an underlying relational fabric. Rather than beginning with objects embedded in a pre‑existing geometry, the framework begins with patterns of correlation that gradually learn to organise themselves. In this view, distance is not fundamental but a statistical summary of how correlations weaken; entanglement is the substrate's earliest mode of coherence; and gravity is a large‑scale expression of how the fabric distributes and reorganises information. Drawing on developments in holography, entanglement‑geometry dualities, relational quantum mechanics, thermodynamic gravity, and tensor‑network models, this article argues that the universe behaves like a fabric that gradually learns to hold itself together. The result is a unified conceptual picture in which connection precedes separation, and the cosmos evolves by stabilising, forgetting, and reorganising its own correlations

A bstract We apply the quantum-mechanics bootstrap to supersymmetric quantum mechanics (SUSY QM) and to its matrix relative, the Marinari-Parisi model, which is conjectured to describe the worldvolume of unstable D 0 branes. Using positivity of moment matrices together with Heisenberg, gauge, and (zero-temperature) thermal constraints, we obtain rigorous bounds on ground-state data. In the cases where SUSY is spontaneously broken, we find bounds that apply to the lowest-energy normalizable eigenstate. For N = 1 SUSY QM with a cubic superpotential, we obtain tight bounds that agree well with available approximation methods. At weak coupling they match well with the semiclassical instanton contribution to SUSY-breaking ground-state energy, while at strong coupling they exhibit the expected scaling and match well with Hamiltonian truncation. For the SUSY matrix QM, we construct a 44 × 44 bootstrap matrix and obtain bounds at large N . At strong coupling, we obtain the expected E ~ κg 2/3 scaling of E with g and extract a lower bound on the coefficient κ > .196. At small coupling, the theory has a critical point g c where the two wells merge into one. We find a spurious kink at g = $$ \sqrt{2}{g}_c $$ 2 g c . We attribute this to truncation error and solver limitations, and discuss possible improvements.

Abstract Completely positive transformations play an important role in the description of state changes in quantum mechanics, including the time evolution of open quantum systems. One useful tool to describe them is the so-called Choi isomorphism, which maps completely positive transformations to positive semi-definite matrices. Accordingly, there are numerous proposals to generalize the Choi isomorphism. In the present paper, we show that the 1976 paper of Gorini, Kossakowski, and Sudarshan (GKS) already holds the key for a further generalization and study the resulting GKS isomorphism. As an application, we compute the GKS matrix of the time evolution of a general open quantum system up to second order in time.

Wigner's Friend-type paradoxes challenge the assumption that events are absolute—that when we measure a system, we obtain a single result, which is not relative to anything or anyone else. These paradoxes highlight the tension between quantum theory and our intuitions about reality being observer independent. Building on a recent result that developed these paradoxes into a no-go theorem, namely, the , we introduce the , a time-ordered analog of it. In this framework, we replace the usual locality assumption with and show that, when combined with the assumptions of (AOE), , and , we obtain a Causal Time-Symmetric Friendliness inequality. We then show that quantum mechanics violates this inequality and is therefore incompatible with at least one of these assumptions. To probe which assumption might be incompatible, we then examine whether AOE in its entirety is essential for this no-go result. We propose a weaker, operational form of AOE that still leads to inequalities that quantum mechanics violates. This result shows that even under relaxed assumptions, quantum theory resists reconciliation with classical notions of absolute events, reinforcing the foundational significance of Wigner's Friend-type paradoxes in timelike scenarios.

This paper provides a tutorial exposition of how the standard machinery of thermodynamic formalism and large deviations theory can be applied to formalize a specific class of interpretational frameworks for quantum mechanics—specifically, those based on a binary observable with velocity register. We present no new theorems. Our contribution is pedagogical: we demonstrate that the ‘equilibrium velocity’ concept, often introduced ad hoc in physical interpretations of quantum measurement, has a precise mathematical formulation via Gibbs state theory and large deviations. We acknowledge that the underlying mathematical apparatus is entirely classical.

Nanoporous materials including zeolites, metal-organic frameworks, and covalent organic frameworks offer high tunability and surface area, making them ideally suited to address global challenges such as CO2 capture and conversion, utilization of renewable feedstocks, and air purification. Molecular modeling is essential to enable atomic-scale design for optimal performance. Chemical transformations in these materials include not only catalytic reactions, but also local or global structural rearrangements and are strongly dependent on extreme operating conditions typical for industrial processes. The performance of industrial catalysts is governed by complex reaction networks and multiscale phenomena like diffusion and reactions, spanning a broad range of timescales and length scales. Recent advances at the intersection of quantum mechanics, statistical physics, and machine learning have significantly improved our ability to model complex chemical transformations in industrial catalysts and nanoporous materials. Herein, we review current modeling strategies and highlight future directions for predictive, multiscale simulations of nanoporous catalysts under realistic conditions.

There has been a burgeoning interest in the concepts of relationality and temporality within the field of International Relations (IR) in recent years. This shift is driven by the recognition among many mainstream IR scholars that the global landscape has increasingly been characterised by profound uncertainty and unpredictability. A significant amount of recent works focusing upon the IR frameworks emphasise the relationality of actors. This is because the more pressing questions arise not from a desire to solve the problem of ‘uncertainty and unpredictability’ but from a need to critically examine how these concepts are problematised. One ideological current premised on this uncertain and unpredictable world is the discussion presented in this article, which originates at the intersection of three academic disciplines: Mahāyāna Buddhism, quantum theory, and IR. In this article, I critically examine the image of ontology historically assumed by contemporary IR and make every effort to further develop a new methodology grounded on Mahāyāna Buddhism supported by quantum mechanics for this purpose and I will present the potential implications of this integrated worldview for contemporary world politics, suggesting how these insights can contribute to a deeper and more nuanced understanding of global ethics.

A classical fluid splitter produces the same patterns of energy redistribution as a Stern–Gerlach quantum device, with rotationally invariant coefficients of correlation between molecular paths. Alternative settings express a cosine squared relationship, leading to Tsirelson-type Bell violations with outcome independence. This result confirms the Correspondence Principle of quantum mechanics, where individual detection events express system-level properties according to Born’s Rule. Kochen–Specker contextuality and Bell Locality are not formally contradicted, but their interpretation is in question. Current definitions of “Local Realism” are limited to intrinsic particle properties. In contrast, quantum-like correlations require the acknowledgement of ensemble effects on dynamically inseparable entities, even when those entities are observed one at a time.

Abstract Entanglement is a fundamental feature of quantum mechanics and a key resource for quantum information processing. Among multipartite entangled states, Dicke states | D k n 〉 are distinguished by their permutation symmetry, which provides robustness against particle loss and enables applications for quantum communication and computation. Although Dicke states have been realized in various platforms, most optical implementations rely on postselection, which destroys the state upon detection and prevents its further use. A heralded optical scheme is therefore highly desirable. Here, we present a linear-optical heralded scheme for generating arbitrary Dicke states | D k n 〉 with 3 n + k photons through the framework of the linear quantum graph (LQG) picture. By mapping the scheme design into the graph-finding problem, and exploiting the permutation symmetry of Dicke states, we overcome the structural complexity that has hindered previous approaches. Our results provide a resource-efficient pathway toward practical heralded preparation of Dicke states for quantum technologies.

A bstract In the paper, a family of conformal four-point ladder diagrams in arbitrary space-time dimensions is considered. We use the representation obtained via explicit calculation using the operator approach and conformal quantum mechanics to study their properties such as symmetries, loop and dimensional shift identities. In even dimensions, latter allows one to reduce the problem to the two-dimensional case, where notable factorization holds. Additionally, for a specific choice of propagator powers, we show that the representation can be written in the form of linear combinations of classical polylogarithms (with coefficients that are rational functions) and explore the structure of the resulting expressions.

Abstract We show that the Schrödinger equation can be solved exactly based only on classical least action. Fundamental postulates of quantum mechanics can in turn be derived directly from this construction. The results extend to the relativistic Klein-Gordon, Pauli, and Dirac equations, and suggest a smooth transition between physics across scales. Most quantum mechanics problems have classical versions which involve multiple least action solutions. The associated classical multipaths stem either from the initial position or momentum distribution, or from branch points, generated, e.g. by a multiply connected manifold (double slit experiment), by spatial inequality constraints (particle in a box), or by a singularity (Coulomb potential). We show that the exact Schrödinger wave function ψ can be constructed by combining this classical multi-valued action ϕ with the classical density ρ, computed analytically from ϕ along each extremal action path. The construction is general and does not involve any semi-classical approximation. Quantum wave collapse at measurement can be derived from the classical density change. Entanglement corresponds to a sum of classical particle actions mapping to a tensor product of spinors. The results also provide a simpler computational alternative to Feynman path integrals, as they use only a minimal subset of classical paths.

The accurate prediction of absorption and emission spectra of molecular compounds using quantum mechanical (QM) methods is essential for understanding and designing laser materials, especially when experimental data are limited or inaccessible or when the syntheses are time- and resource-consuming. In this work, a numerical framework is developed to simulate the laser properties of molecular compounds from first principles. The methodology integrates QM calculations in combination with thermal sampling and a Gaussian Mixture Model-based Nuclear Ensemble Approach (GMM-NEA) for spectra reconstruction, and a spectrally resolved spatiotemporal laser simulation model. The GMM-NEA method is extended to include spontaneous and stimulated emission processes, enabling the generation of spectroscopic input for laser modeling. The framework is validated using two boron hydrides, anti-B18H22 and Et4-anti-B18H18, which exhibit contrasting laser behaviors, while possessing very similar absorption and emission properties. High-level multireference multiconfigurational QM calculations (CASSCF/MS-CASPT2) are employed, and the results show excellent agreement with experimental data. The present framework identifies excited-state absorption as the primary factor responsible for the absence of lasing in Et4-anti-B18H18. This approach represents not only a potentially predictive in-silico screening of candidate laser compounds but also offers deeper physical insight into the behavior of novel laser materials.

Linear differential equations with variable coefficients arise naturally in various scientific and engineering contexts, including fluid dynamics, quantum mechanics, population models, and control systems. Unlike constant coefficient equations, these equations often resist closed-form solutions, making qualitative analysis essential. This paper presents a comprehensive study of the qualitative behaviour of linear differential equations with variable coefficients. It explores existence and uniqueness theorems, stability analysis, oscillatory behaviour, asymptotic properties, and transformation techniques. The paper emphasizes understanding solution behaviour without explicit solutions, using analytical tools such as comparison theorems, Lyapunov methods, and phase analysis. Applications and illustrative examples are also discussed to highlight practical relevance. Keywords: Stability Analysis, Oscillatory Behaviour, Asymptotic Behaviour, Lyapunov Stability, Sturm Comparison Theorem

Here, solution NMR, gas-phase hydrogen/deuterium back-exchange (HDbX)-trapped ion mobility spectrometry (TIMS), electron capture dissociation (ECD), quantum mechanical (QM) calculations, and molecular dynamics (MD) simulations were combined for comprehensive structural elucidation of the lasso peptide syanodin I. NMR and ECD MS/MS confirmed an entangled lasso structure with Gln13 as the plug residue maintaining the lasso thread. A maximal c•/c' ratio at Ala11 (c11•) was consistent with multiple long-range NOE correlations, identifying Ala11 in proximity to the macrolactam ring. ECD fragmentation patterns indicated a salt bridge between the C-terminus and the Gln13 side chain. TIMS resolved four distinct IMS bands for [M + 2H]2+ ions of syanodin I and its branched-cyclic analog over a similar collision cross-sectional range. HDX-MS revealed mass shifts of ∼17 and ∼20 deuteriums for the lasso and branched-cyclic forms, respectively, consistent with the folded nature of the branched-cyclic C-terminal region. HDbX-TIMS-MS experiments (t0 ∼ 0.72 to t9 ∼ 865 ms) resolved at least two distinct conformers within each IMS band, revealing intramolecular interactions inaccessible by TIMS alone. QM calculations determined the HDX rate and number of accessible hydrogens for Pro10 and Gln13; this information was used to inform the MD candidate assignment of the 2D-HDX-TIMS-MS results. This workflow provides a comprehensive framework for probing biomolecular conformational dynamics through complementary solution- and gas-phase approaches. The integration of solution-phase hydrogen/deuterium exchange (HDX) with ion mobility spectrometry-mass spectrometry (IMS-MS) offers powerful structural insights into the conformational dynamics of biological molecules.

Multi-scale in-silico toxicological assessment of Ti₃C₂ and Cr₂C MXene nanoparticles at human biological interfaces.

A graph-theoretical approach to the analysis of motion and rest in many-body systems is developed. Point bodies are represented as vertices of a complete bi-colored graph, termed the motion–rest graph (MRG). Two vertices are connected by a rust-colored edge when the corresponding bodies are at rest relative to each other; that is, when their mutual distance remains constant in time, bodies moving relative to each other are connected by a cyan edge. It is shown that the logical structure of the relation “to be at rest relative to each other” determines the combinatorial structure of the graph. For one-dimensional motion in classical mechanics and special relativity, this relation is reflexive, symmetric, and transitive, and therefore defines an equivalence relation. As a result, rust edges form disjoint complete cliques corresponding to rest-clusters, and the MRG becomes a semi-transitive complete bi-colored graph that is completely determined by the partition of the bodies into equivalence classes. It is proven that any such graph on five vertices necessarily contains a monochromatic triangle. For two- and three-dimensional motion, the transitivity of relative rest generally fails because constant mutual distance does not imply an equality of velocities in the presence of rotational degrees of freedom. In this case, the MRG is non-transitive, and the Ramsey threshold becomes the classical value R(3,3) = 6. The approach is extended to mixed sets containing moving bodies and reference points, including the center of mass of the system. Generalizations to general relativity and quantum mechanics are also discussed. In general relativity, transitivity of relative rest is generically lost because global rigid congruences do not generally exist. In quantum mechanics, exact transitivity survives only at the level of idealized delocalized eigenstates, whereas for physically realizable localized states, the notion of mutual rest becomes only approximate. The results demonstrate that the interplay between kinematics, logical properties of relational motion, and Ramsey-type combinatorial constraints gives rise to unavoidable ordered substructures in many-body systems.