International Journal of Quantum Chemistry最新文献

{"title":"Exploring Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics of Halide Double Perovskites Li2YAuX6 (X = Br or I) for Energy Harvesting: A DFT and AIMD Approach","authors":"Noura Dawas Alkhaldi,&nbsp;Ahmad Ayyaz,&nbsp;Shereen M. Al-Shomar,&nbsp;Fekhra Hedhili,&nbsp;Hissah Saedoon Albaqawi,&nbsp;Selma Abdelrahman,&nbsp;Nwuyer A. Al-Shammari,&nbsp;Q. Mahmood","doi":"10.1002/qua.70103","DOIUrl":"https://doi.org/10.1002/qua.70103","url":null,"abstract":"<div>\u0000 \u0000 <p>Herein, the structural features, mechanical stability, electronic response, optical properties, and thermoelectric aspects of Li₂YAuX₆ (X = Br or I) are examined via first-principles computations. The Born-Huang criterion, formation energy, and tolerance factor ensure the mechanical, thermal, and structural stabilities. Several elastic characteristics have been obtained, including elastic constants, moduli, ductility, wave velocities, Debye temperature, and melting points. The data on elastic features indicate that Li₂YAuBr₆ and Li₂YAuI₆ possess ductility and sufficient flexibility to be employed in flexible solar devices. Moreover, the estimated band gap values for Li₂YAuBr₆ and Li₂YAuI₆ are 2.65 and 2.15 eV, respectively. The obtained band structures demonstrate the semiconducting nature with indirect band gaps. The density of states has been ascertained to determine the contributing states in electronic transitions. The optical features have been calculated to evaluate the response of both materials to incoming light photons. Li₂YAuBr₆ is effective at photon absorption over the ultraviolet (UV) spectrum, whereas Li₂YAuI₆ demonstrates visible and UV light absorption, making them suitable for photovoltaics. Thermoelectric aspects have been calculated to analyze the performance of materials for deployment in wasted heat conversion technologies. The minimum heat conduction and increased power factor lead to considerable ZT values of 0.79 and 0.81. These findings suggest that these materials have great promise for application in photovoltaic and thermoelectric systems.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144915077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single Water Molecules Release Hydrogen on the Surface of Ga5 and Ga4Be Clusters","authors":"Kai Diao,&nbsp;Wenlei Cao,&nbsp;Yi He,&nbsp;Xuxu Shen,&nbsp;Jiang Fan,&nbsp;Shunping Shi,&nbsp;Deliang Chen","doi":"10.1002/qua.70097","DOIUrl":"https://doi.org/10.1002/qua.70097","url":null,"abstract":"<div>\u0000 \u0000 <p>This study addresses the global rise in energy demand and the environmental challenges posed by fossil fuel usage, such as greenhouse gas emissions and pollution. It explores the potential of cluster catalysts, specifically gallium (Ga) and beryllium (Be) clusters, for splitting water molecules to generate hydrogen. Using density functional theory (DFT), we conducted an in-depth analysis of the interactions between Ga₅ and Ga₄Be clusters with water molecules and the mechanisms of hydrogen production. The results indicate that while Be doping slightly reduces the binding energy and structural stability of the clusters, it significantly decreases the band gap, promoting electron transfer and enhancing catalytic activity. Adsorption energy calculations reveal that Be doping notably increases the adsorption strength of water molecules on the cluster surface, particularly through the formation of Be-O chemical bonds. This enhanced adsorption effect facilitates the breaking of O-H bonds in water molecules, significantly lowering the reaction energy barrier and transforming the process from an energy-driven to a spontaneous exothermic reaction. Furthermore, the resulting hydrogen molecules are adsorbed on the cluster surface through van der Waals forces, making them easy to desorb. This indicates that the catalytic system is highly efficient in hydrogen production and holds strong potential for practical applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144915076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A New Green's Function Formalism for Kinetic Energy Density Functional for Atomic and Molecular System: Emergence of N-Dependence Using Model Potentials","authors":"Priya,&nbsp;Mainak Sadhukhan","doi":"10.1002/qua.70098","DOIUrl":"https://doi.org/10.1002/qua.70098","url":null,"abstract":"<div>\u0000 \u0000 <p>An accurate expression of the kinetic energy density of an electronic distribution in terms of the single-particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing kinetic energy density functionals are generally expressed as modifications over kinetic energy of homogeneous electron gas and/or von Weizsäcker kinetic energy. A large class of these functionals also requires empirical parametrizations to make accurate predictions of the kinetic energy for atomic and molecular systems restricting their transferability. Moreover, the correct kinetic energy density which produces accurate local properties such as atomic shell structure is still an unsolved problem. In this work, we have developed an exact methodology that can be used to derive the kinetic energy of an electronic system of arbitrary spin multiplicity. One of the attractive features of this present analytical formalism is the possibility of systematic improvement of the kinetic energy by virtue of a novel perturbation series. Applying this methodology to simple model systems such as one-dimensional quantum harmonic oscillator and homogeneous electron gas produces a qualitatively correct <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 <annotation>$$ N $$</annotation>\u0000 </semantics></math>-dependence of kinetic energy as a result. A one-to-one correspondence between our formalism to the traditional Green's function formalism is also demonstrated.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144910441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Refractory Metals Enhanced the Mechanical and Thermodynamic Properties of B-Rich Region YB12 Borides","authors":"Yong Pan,&nbsp;Haibo Wang,&nbsp;Jin Zhang","doi":"10.1002/qua.70104","DOIUrl":"https://doi.org/10.1002/qua.70104","url":null,"abstract":"<div>\u0000 \u0000 <p>To improve the overall properties of YB₁₂ ceramics, the influence of refractory metals on the structural stability, Vicker hardness, elastic properties, elastic anisotropy, and thermodynamic properties of YB₁₂ boride is studied using first-principles calculations. The result shows that the structural stability of TM-doped YB₁₂ becomes better with decreasing the valence electronic density for these refractory metals. In particular, the calculated Vickers hardness of Re-doped YB₁₂ is 40.2 GPa, which is higher than that of YB₁₂ (36.21 GPa) and the other TM-doped YB₁₂. The high hardness of TM-doped YB₁₂ is demonstrated by the change of Poisson ratio (δ) and <i>B/G</i> ratio. Naturally, the high hardness of Re-doped YB₁₂ is that the refractory metal enhances the localized hybridization between B and B atoms in B₁₂ cage, which is demonstrated by the change of the B–B covalent bond. In addition, YB₁₂ and TM-doped YB₁₂ borides exhibit elastic isotropy. Finally, it is found that these refractory metals (except for Re) enhance the melting point of YB₁₂.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Cross-Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations","authors":"Lena Szczuczko,&nbsp;Katharina Boguslawski","doi":"10.1002/qua.70095","DOIUrl":"https://doi.org/10.1002/qua.70095","url":null,"abstract":"<div>\u0000 \u0000 <p>We present how to use web technologies to generate a cross-platform GUI. Specifically, we use <span>Electron</span> to build a cross-platform desktop application with JavaScript, HTML, and CSS for the PyBEST quantum chemistry package. The interface offers easy access to PyBEST's methods, including Hartree-Fock (HF), Second-order Møller-Plesset perturbation (MP2), pair Coupled Cluster Doubles (pCCD), various Coupled Cluster (CC) ansätze, and Equation of Motion (EOM) approaches. Key features include molecular geometry input, Hamiltonian configuration, and method-specific settings through a tab-based interface. The GUI simplifies input generation and provides built-in validation to prevent common user errors. This development significantly reduces the learning curve for quantum chemistry software, enabling researchers to focus on scientific research rather than technical setup.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144888432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exponential Harmonic Index and Its Applications in Structure Property Modeling","authors":"Kinkar Chandra Das,&nbsp;Manar Alharbi,&nbsp;Jayanta Bera","doi":"10.1002/qua.70099","DOIUrl":"https://doi.org/10.1002/qua.70099","url":null,"abstract":"<div>\u0000 \u0000 <p>Topological indices, invariant under symmetry transformations that preserve a graph's connectivity, are fundamental tools in mathematical chemistry. By capturing intrinsic symmetries and connectivity patterns, these indices provide insightful analyses of molecular stability, reactivity, and other fundamental properties, making them indispensable in cheminformatics and theoretical chemistry. Among these, the harmonic index (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>H</mi>\u0000 </mrow>\u0000 <annotation>$$ H $$</annotation>\u0000 </semantics></math>) is important in both chemistry and mathematics. It is a modification of the Randić index, widely recognized as a highly effective invariant in investigations of structure–property relationships. The <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>H</mi>\u0000 </mrow>\u0000 <annotation>$$ H $$</annotation>\u0000 </semantics></math> index of a graph <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>G</mi>\u0000 </mrow>\u0000 <annotation>$$ G $$</annotation>\u0000 </semantics></math> is formulated as \u0000\u0000 </p><div><span><span><!--FIGURE--><span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>H</mi>\u0000 <mo>=</mo>\u0000 <mi>H</mi>\u0000 <mo>(</mo>\u0000 <mi>G</mi>\u0000 <mo>)</mo>\u0000 <mo>=</mo>\u0000 <munder>\u0000 <mrow>\u0000 <mo>∑</mo>\u0000 </mrow>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>v</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>i</mi>\u0000 </mrow>\u0000 </msub>\u0000 <msub>\u0000 <mrow>\u0000 <mi>v</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>j</mi>\u0000 </mrow>\u0000 </msub>\u0000 <mo>∈</mo>\u0000 <mi>E</mi>\u0000 <mo>(</mo>\u0000 <mi>G</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 </munder>\u0000 <mfrac>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144888433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Ca2+ and Mg2+ Ions on the Surface Properties and Reagent Adsorption of Hemimorphite (Zn4[Si2O7](OH)2·H2O): DFT and MD Study","authors":"Zheng Li,&nbsp;Zhiqiang Wu,&nbsp;Ye Chen","doi":"10.1002/qua.70100","DOIUrl":"https://doi.org/10.1002/qua.70100","url":null,"abstract":"<div>\u0000 \u0000 <p>Hemimorphite (Zn₄[Si₂O₇](OH)₂·H₂O) is one of the sources of zinc metal, which is commonly recovered through flotation. The presence of Ca²⁺ and Mg²⁺ ions could inevitably impact the flotation process, yet the mechanism remains unclear. In this paper, the influence of the adsorption of [Ca(H₂O)₆]²⁺ and [Mg(H₂O)₆]²⁺ on the surface properties and reagent interactions of hemimorphite was investigated using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The results indicate that [Ca(H₂O)₆]²⁺ is chemically adsorbed through Ca-O bonding under both acidic and alkaline conditions, while [Mg(H₂O)₆]²⁺ is physically adsorbed through hydrogen bonding under acidic conditions but chemically adsorbed under alkaline conditions. Based on the work function results, [Ca(H₂O)₆]²⁺ enhances surface stability under acidic conditions, depressing sodium oleate adsorption, whereas [Mg(H₂O)₆]²⁺ has minimal impact. Under alkaline conditions, [Mg(H₂O)₆]²⁺ is more effective than [Ca(H₂O)₆]²⁺ in promoting sodium oleate adsorption. Additionally, mean square displacement results reveal that [Ca(H₂O)₆]²⁺ increases surface hydrophobicity under both acidic and alkaline conditions. However, [Mg(H₂O)₆]²⁺ decreases surface hydrophobicity under acidic conditions, while the opposite occurs under alkaline conditions. These findings elucidate the differences in mechanisms by which Ca²⁺ and Mg²⁺ ions influence the direct flotation of hemimorphite, providing a microscopic perspective for the direct flotation of hemimorphite.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144881128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum-Mechanical Definition of the Classical Scalar Potential in Schrödinger-Pauli and Schrödinger Theory","authors":"Viraht Sahni","doi":"10.1002/qua.70096","DOIUrl":"https://doi.org/10.1002/qua.70096","url":null,"abstract":"<div>\u0000 \u0000 <p>According to the Bohr correspondence principle, the <i>external</i> temporal scalar potential in the classical equation of motion is replicated in quantum theory as a multiplicative operator. An equivalent quantum-mechanical definition of the scalar potential in Schrödinger-Pauli/Schrödinger theory is provided. The potential is a <i>known universal functional of the wave function</i>. At each instant of time, it is the work done in a conservative “classical” field representative of <i>internal</i> properties of the system: Pauli and Coulomb correlations, kinetic effects, the density, the Lorentz force, an internal magnetic component, and the current density response. The Hamiltonians are thus rewritten in a new physical manner indicative of these properties. An application to the triplet <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 </mrow>\u0000 </msup>\u0000 <mi>S</mi>\u0000 </mrow>\u0000 <annotation>$$ {2}^3S $$</annotation>\u0000 </semantics></math> state of a 2-electron semiconductor quantum dot in a magnetic field is provided. The significance of the definition to the Hohenberg-Kohn theorem, and its relationship to Quantum and Kohn-Sham density functional theory, is discussed.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 17","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144869239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From Perturbation Theory to Model Potential for Alkali Rare Gas Molecules","authors":"E. Hochard,&nbsp;J. Douady,&nbsp;L. Dontot,&nbsp;B. Gervais","doi":"10.1002/qua.70066","DOIUrl":"https://doi.org/10.1002/qua.70066","url":null,"abstract":"<div>\u0000 \u0000 <p>We present a derivation of an ab initio model potential (AIMP) based on the Van Vleck Perturbation theory. We applied the derivation to the specific case of a molecular system made of one alkali atom interacting with rare gas atoms. Our approach provides a formal background for the empirical potential often used to study this kind of molecular system and allows us to discuss their intrinsic limitations and some possible improvements. In particular, the use of AIMP, which keeps the nodal structure of the orbitals, allows us to take into account accurately the spin-orbit relativistic correction. Its application to alkali-rare gas diatomic molecules allows us to reproduce rather well the known experimental results and the best ab initio calculations at a lower computational cost.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 16","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unimolecular Decomposition Mechanism of the Pyrazolo-Triazine Fused-Ring Skeletons: Quantum Chemistry Modeling","authors":"Zixuan Yang,&nbsp;Enliang Liu,&nbsp;Junjun Zhao,&nbsp;Shuangfei Zhu,&nbsp;Shuhai Zhang","doi":"10.1002/qua.70094","DOIUrl":"https://doi.org/10.1002/qua.70094","url":null,"abstract":"<div>\u0000 \u0000 <p>To obtain the thermal decomposition mechanism and key intermediates of pyrazolo-triazine fused-ring skeletons (PT1∼PT10), the decay pathways were studied by using the M062X method for optimization and DLPNO-CCSD(T)/cc-pVTZ methods for energies. Results showed that the most stable structure of the pyrazolo-triazine fused-ring is characterized by a structure with two C<b><span></span></b>H bonds connected on the triazine ring (PT9). Notably, the H transfer has become the main reaction to promote the ring-opening reaction. The introduction of the O atom changes the dominant reaction pathway. Except for PT9 and PT10, the position arrangement of N atoms in the molecule significantly affects its decomposition path and stability. On the one hand, structures containing three or more N atoms directly connected are the most likely to undergo a ring-opening reaction, while other structures tend to undergo H transfer reactions. On the other hand, an increase in the number of N atoms directly connected further reduces the stability. These conclusions were expected to contribute significantly to the design and application of novel high energy density materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 15","pages":""},"PeriodicalIF":2.0,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725603","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}