International Journal of Quantum Chemistry最新文献

{"title":"Effect of pressure on the phase stability, elastic anisotropy, and physical properties of CuZr structures","authors":"Yongmei Zhang,&nbsp;Xiaopan Wang,&nbsp;Yuqi Gao,&nbsp;Xiuqing Zhang","doi":"10.1002/qua.27459","DOIUrl":"10.1002/qua.27459","url":null,"abstract":"<p>The effect of hydrostatic pressure on the relative stabilities of the four main structures in CuZr has been estimated using first-principles calculations. The results indicate that hydrostatic pressure induces the <i>B</i>19′ → <i>B</i>19 transformation at ~40 GPa and <i>Cm</i> → <i>B</i>19 transformation at ~68 GPa. At 0 GPa, these CuZr structures exhibit analogous values of <i>B</i>, <i>G</i>, and <i>E</i> and small difference in <i>σ</i>. However, the differences between these structures become appreciable in <i>B</i>, <i>G</i>, <i>E</i>, and <i>σ</i> values. 3D graphs of Young's modulus reflect the elasticity is directional. Pressure promotes the increase of elastic anisotropy degree of <i>B</i>2. For <i>B</i>19′ and <i>Cm</i>, the variation trends under pressure firstly decrease, then slightly increase, while that is opposite for <i>B</i>19. The quasi-harmonic Debye model is used to evaluate the effects of temperature and pressure on the thermodynamic properties (heat capacity, thermal expansion coefficient, Debye temperature, and Grüneisen parameter) of the CuZr structures.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141885489","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":"Pharmacoinformatics and quantum chemicals-based analysis of aromatic molecule decanal as a potent drug against breast cancer","authors":"Karthick Arumugam,&nbsp;Kaliraj Chandran,&nbsp;Azar Zochedh,&nbsp;Sabah Ansar,&nbsp;Asath Bahadur Sultan,&nbsp;Yedluri Anil Kumar,&nbsp;Thandavarayan Kathiresan","doi":"10.1002/qua.27451","DOIUrl":"10.1002/qua.27451","url":null,"abstract":"<p>This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti-cancer potential. Initially, the drug-likeness features of decanal was predicted and the outcomes confirmed that it is non-toxic and follows Lipinski's rule. Through basis set 6-311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT-IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio-reactivity of decanal was determined by using the HOMO-LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl-2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after <i>in vitro</i> and clinical evaluation.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863553","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":"Approximate solutions for diatomic molecules under combined potentials in a global monopole and Aharonov–Bohm flux field","authors":"Sujay Kumar Nayek,&nbsp;Barnali Dutta,&nbsp;Bhumika Pradhan","doi":"10.1002/qua.27460","DOIUrl":"10.1002/qua.27460","url":null,"abstract":"&lt;p&gt;Bound state energy eigensolutions of nine different diatomic molecules, specifically, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;H&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{H}}_2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, TiH, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;N&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{N}}_2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, CO, NO, ScH, CrH, HCl and LiH, placed in a point-like global monopole, have been calculated by solving the time-independent Schrödinger equation (SE). The molecules are confined by the Aharonov–Bohm (AB) flux field and the interaction potential among the charged particles is governed by the combined screened modified Kratzer potential (SMKP) plus Hulthén potential model. Three other special cases of the interaction potential have also been discussed here. Asymptotic iteration method has been used for the mathematical calculations. It is difficult to solve the SE exactly for any non-zero values of the azimuthal quantum number &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;l&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ l $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; due to the presence of the centrifugal barrier term. The well-known Pekeris approximation technique for the terms &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfrac&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;r&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mfrac&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ frac{1}{r^2} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfrac&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;r&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mfrac&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ frac{1}{r} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; has taken into consideration fo","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863551","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":"The weakly bound states in Gaussian wells: From the binding energy of deuteron to the electronic structure of quantum dots","authors":"G. Rodriguez-Espejo,&nbsp;D. J. Nader,&nbsp;J. A. Segura-Landa,&nbsp;J. Ortiz-Monfil","doi":"10.1002/qua.27458","DOIUrl":"10.1002/qua.27458","url":null,"abstract":"<p>Gaussian potentials serve as a valuable tool for the comprehensive modeling of short-range interactions, spanning applications from Nuclear Physics to the artificial confinement of electrons within quantum dots. This study focuses on examining the lowest states within Gaussian wells, with particular emphasis on the weakly bound regime. The analysis delves into the asymptotic behavior of the exact wave function at both small and large distances, motivating the development of a few parametric Ansatz which is locally accurate and yields to a fast convergent basis set. To validate its efficacy, we assess its convergence rate using a toy model of Nuclear Physics, specifically for Deuteron. Furthermore, we employ the expansion of the energy close to the threshold to derive an analytical formula for the binding energy of the Deuteron whose accuracy improves as the effective parameter approaches the critical. To conclude our study, we test the ability of our Ansatz to describe relativistic corrections into a quantum dot and its performance as an orbital in the exploration of the electronic structure of a two-electron quantum dot.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27458","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study","authors":"Xinglong Feng,&nbsp;Sheng Jian,&nbsp;Huimin Chen,&nbsp;Jianhua Chen","doi":"10.1002/qua.27448","DOIUrl":"10.1002/qua.27448","url":null,"abstract":"<p>Pyrite is the most widely distributed sulfide mineral with a wide range of uses, and pyrite is mainly recovered by means of flotation in practical production, and the commonly used flotation collectors are mainly xanthates with good flotation performance. The adsorption behavior of commonly used collectors ethyl xanthate and butyl xanthate on the surface of pyrite is investigated by using the density functional tight bounding theory (DFTB). The results show that when a single reagent acts on the pyrite surface, butyl xanthate has a stronger effect than ethyl xanthate, and the adsorbed mineral surface shows obvious hydrophobicity. The interaction between ethyl xanthate and butyl xanthate had a stronger effect than that of a single reagent, and the simulation of the flotation environment at ordinary temperature using molecular dynamics revealed that the synergistic adsorption of the two different reagents on the surface of pyrite was more hydrophobic, that is, the synergistic adsorption of the combined collector of ethyl xanthate and butyl xanthate on the surface of pyrite was stronger. The results of the study are of great significance for the synergistic effect between the combined collector and the mineral.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863557","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":"Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries","authors":"Kuiyuan Chen,&nbsp;Yanyan Feng","doi":"10.1002/qua.27457","DOIUrl":"10.1002/qua.27457","url":null,"abstract":"<p>In this paper, the first-principles method is used to calculate the electronic structure of the intrinsic WSe₂ system and the Ca adsorbed WSe₂ system under shear deformation, and the diffusion barrier of Ca on WSe₂ is studied in depth. The results show that shear deformation can effectively reduce the band gap of WSe₂ system, and shear deformation can easily lead to the transition from semiconductor properties to metal properties. The adsorption of Ca leads to the change of the band structure of WSe₂. The contribution of Ca-d electrons leads to an increase in the peak in the range of 3–6 eV. The shear deformation reduces the diffusion barrier of Ca on the WSe₂ surface. This paper provides an improvement method for the application of WSe₂ in the field of battery.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863558","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":"Quantitative structure-property relationship techniques for predicting carbon dioxide solubility in ionic liquids using machine learning methods","authors":"Widad Benmouloud,&nbsp;Imane Euldji,&nbsp;Cherif Si-Moussa,&nbsp;Othmane Benkortbi","doi":"10.1002/qua.27450","DOIUrl":"10.1002/qua.27450","url":null,"abstract":"<p>Ionic liquids (ILs) are considered unique and attractive types of solvents with great potential to capture carbon dioxide (CO₂) and reduce its emissions into the atmosphere. On the other hand, carrying out experimental measurements of CO₂ solubility for each new IL is time-consuming and expensive. Whereas, the possible combinations of cations and anions are numerous. Therefore, the preparation and design of such processes requires simple and accurate models to predict the solubility of CO₂ as a greenhouse gas. In the present study, two different models, namely: artificial neural network (ANN) and support vector machine optimized with dragonfly algorithm (DA-SVM) were used in order to establish a quantitative structure–property relationship (QSPR) between the molecular structures of cations and anions and the CO₂ solubility. More than 10 116 CO₂ solubility data measured in various ionic liquids (ILs) at different temperatures and pressures were collected. 13 significant PaDEL descriptors (E2M, MATS8S, TDB6I, TDB1S, ATSC4V, MATS8M, ATSC7V, Gats2S, Gats5S, Gats5C, ATSC6V, DE, and Lobmax), temperature and pressure were considered as the model input data. For the test set data (2023 data point), the estimated mean absolute error (MAE) and <i>R</i>² for the ANN model are of 0.0195 and 0.9828 and 0.0219 and 0.9745 for the DA-SVM model. The results obtained showed that both models can reliably predict the solubility of CO₂ in ILs with a slight superiority of the ANN model. Examination of sensitivity and outlier diagnosis examinations confirmed that the QSPR model optimized using the ANN algorithm is better suited to correlate and predict this property.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863554","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":"Two-dimensional ammonia-linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study","authors":"Kun Shen,&nbsp;Junjie Ning,&nbsp;Rui Zhao,&nbsp;Kunqi Gao,&nbsp;Xiangyu Yin,&nbsp;Linxi Hou","doi":"10.1002/qua.27453","DOIUrl":"10.1002/qua.27453","url":null,"abstract":"<p>As one of the most potent greenhouse gases, SF₆ has a significant economic and environmental impact on the purification and recovery of exhaust gases from the semiconductor industry. The adsorption and separation performance of SF₆ on a two-dimensional covalent organic framework TAT-COFs-1-AB with different functional groups (<span></span>SO₃H, <span></span>Et, <span></span>NH₂, <span></span>OMe, <span></span>OH, <span></span>H) was investigated by using grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. The results show that the adsorption at low pressure depends on the interactions between the SF₆ and COF frameworks, while at high pressure it is mainly affected by the porosity. The highest adsorption capacity of 8.44 mmol/g (298 K, 100 kPa) is exhibited by TAT-COF-1-AB-H, which has the highest porosity. Chemical functionalization was found to be effective in enhancing the SF₆/N₂ selectivity. Among all the functionalized COFs, TAT-COF-1-AB-NH₂, with the highest specific surface area and strong heat of adsorption, showed the highest selectivity. The simulation of self-diffusion also shows consistent results with the GCMC simulation. The findings highlight that the adsorption capacity is influenced by substituent and porosity, with SF₆ showing a consistent preference for adsorption at hollow sites, as evidenced by binding energy and charge transfer analyses.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141863555","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":"Aromaticity of tropylium derivatives: When and why might captodative structures be preferred over the isomeric push-pull structures?","authors":"Bagrat A. Shainyan","doi":"10.1002/qua.27449","DOIUrl":"10.1002/qua.27449","url":null,"abstract":"<p>An intriguing question in the general problem of aromaticity is whether captodative aromatic systems with the donor and acceptor substituents at the same carbon of the CC bond can be more stable than the π-conjugated push-pull counterparts? The analysis of electronic, magnetic, and structural criteria of aromaticity showed that for conventional organic substituents XO, TfN, (NC)₂C, (NO₂)₂C, Tf₂C, the push-pull tropylidene derivatives [tropylium]⁺<span></span>CHCH<span></span>X⁻ are expectedly more stable than their captodative isomers [tropylium]⁺C(X⁻)CH₂, with the lowest Δ<i>E</i> for the most strong acceptor Tf₂C. A different behavior is observed for XMHlg₃ (MB, Al; HlgF, Cl). They are not only structurally and magnetically most aromatic in both series but show the inverse stability of the push-pull and captodative isomers, the latter being more stable by up to 10 kcal/mol (in gas).The difference between the MHlg₃ groups and conventional organic groups is that in the latter the electron density is transferred to the π-system of the substituent, while the former can accept it only to the σ*(C<span></span>M) orbital. Thus, when the electron donor and acceptor effects are separated between the σ and π systems, captodative isomers can be more stable than their push-pull isomers with more extended conjugation.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 15","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141778984","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":"Cover Image, Volume 124, Issue 12","authors":"S. Salehfar,&nbsp;S. M. Azami","doi":"10.1002/qua.27444","DOIUrl":"10.1002/qua.27444","url":null,"abstract":"<p>The cover image is based on the Research Article <i>Asymmetric electronic deformation in graphene molecular capacitors</i> by S. Salehfar et al., https://doi.org/10.1002/qua.27426.</p><p>[Correction added on 25 July 2024, after first online publication: Cover has been replaced.]\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27444","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141778783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}