Computational and Theoretical Chemistry最新文献

{"title":"Mechanistic insights into axial ligation effects on electron transfer and selective C−H activation catalyzed by iron-oxo analogues","authors":"Yang Zeng ,&nbsp;Xue Jiang ,&nbsp;Yujun Si ,&nbsp;Lijun Yang","doi":"10.1016/j.comptc.2025.115146","DOIUrl":"10.1016/j.comptc.2025.115146","url":null,"abstract":"<div><div>Iron(IV)-oxo porphyrin (Cpd I) is the main catalytically active intermediate in the cytochrome P450 enzymatic cycle. During the C(sp³)-H bond activation, the Cpd I abstracts hydrogen atom from substrate, forming a transient Fe(III)-hydroxo (Cpd II) species and substrate radical. In this study, DFT reported the regioselectivity of C<img>H activation and the effect of axial ligand, using experimentally characterized hemes containing L = none, imidazole, SCH₃, OCH₃, Cl, and CN to simulate no axial ligand, His, Cys, Ser, and inorganic ligands for comparison. The results show that axial ligands can affect the spin density of complex and exhibit lower energy barrier for C2<img>H activation compared to C4<img>H in lidocaine. Ligands OCH₃ and SCH₃ demonstrate superior regioselectivity for C2<img>H activation. For Cpd II, the ligands CN, SCH₃ and OCH₃ are advantageous for C1<img>H abstraction. The findings enhance understanding of the ligand effect in Cpd I and provide novel insights into P450 enzyme catalytic mechanisms.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115146"},"PeriodicalIF":3.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444684","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-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons","authors":"Maria Milena Regina E. Cavalcante ,&nbsp;Rosemarie B. Marques ,&nbsp;Ricardo R. Martins ,&nbsp;Evandro Paulo S. Martins ,&nbsp;Agmael M. Silva ,&nbsp;Marcelo L. Pereira Jr. ,&nbsp;Antonio de Macedo-Filho","doi":"10.1016/j.comptc.2025.115138","DOIUrl":"10.1016/j.comptc.2025.115138","url":null,"abstract":"<div><div>The monoterpene hydrocarbons limonene, sabinene, <span><math><mi>α</mi></math></span>-phellandrene, and <span><math><mi>β</mi></math></span>-phellandrene are organic compounds produced by plants during adaptation, defense, and reproduction processes, with their concentrations varying according to physical and chemical factors. These compounds were identified as the group with the highest percentage in the essential oil of the leaves of <em>Croton heliotropiifolius</em> Kunth, whose extract shows potential as a drug candidate. To better understand these compounds’ properties, we studied the quantum-chemical descriptors of these four molecules. In addition, thermodynamic and electronic properties of the chemical structures of the monoterpene hydrocarbons were obtained using the Density Functional Theory (DFT) formalism. This study provides new insights into the analyzed systems. It establishes correlations between structure, property, and activity, allowing the investigated monoterpene compounds to be screened and selected for the design of future drugs based on essential oils derived from these molecules. It also assists in identifying ideal preparation and administration methods for your products suitable for outpatient, hospital, and home use.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115138"},"PeriodicalIF":3.0,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453281","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 π-linkers and electron accepting substitutions on phenothiazine-based D-A-π-A dyes for DSSC applications: A DFT and TDDFT study","authors":"Brahim Hachlaf ,&nbsp;Omar Britel ,&nbsp;Nuha Wazzan ,&nbsp;Adil Touimi Benjelloun ,&nbsp;Taoufiq Saffaj","doi":"10.1016/j.comptc.2025.115097","DOIUrl":"10.1016/j.comptc.2025.115097","url":null,"abstract":"<div><div>This research introduces the design of a novel series of D-A-π-A organic dyes, achieved by modifying the external acceptor and various π_i-spacers based on the synthesized dye PTZ15R, aiming to improve the photovoltaic performance of dye-sensitized solar cells (DSSCs). The influence of changing the external acceptor and various π-spacers on the properties of these sensitizers was theoretically investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to reveal structure-property relationships. Calculations show that replacing the carboxylic group with cyanoacrylic acid and benzene (π_original) with electron-deficient groups (PTZ15AD1 to PTZ15AD9) significantly reduces the energy gap and broadens the absorption spectrum for all investigated dyes, which will result in higher V_OC and J_SC than the reference PTZ15R. These findings suggest that the newly designed dyes are promising sensitizers for DSSCs, with dye PTZ15AD6 being particularly noteworthy due to its planar structure, small energy gap, longer absorption wavelength, excellent chemical reactivity parameters, higher NLO properties, and more significant dipole moment both in isolated and adsorbed states. This theoretical investigation aims to provide new strategies for synthesizing and predicting efficient sensitizers for DSSCs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115097"},"PeriodicalIF":3.0,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438065","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":"Transverse electric field as a controller of the magnitude of electric current through a doped anthracene island","authors":"A.C.L. Moreira,&nbsp;J.A.B. Silva,&nbsp;A.J.L. Oliveira","doi":"10.1016/j.comptc.2025.115139","DOIUrl":"10.1016/j.comptc.2025.115139","url":null,"abstract":"<div><div>In this work we propose a theoretical study of an interplay between impurities effects and transversal electric field (TEF) in charge transport through a two terminals device composed by a pure anthracene and a doped one. We use the Landauer approach, with the electronic structure treated at a density functional theory (DFT) level and model the self-energy with complex absorbing potentials. For the pure anthracene, the effect of the applied TEF is less significant than for the doped anthracene, where the dipole moment is high and the transverse field trends to rotate it. The changes in the geometry of the system alter the electronic structure in such manner that delocalized molecular orbitals can appear, thus opening transport channels. Our results reveal how the impurity on the anthracene island facilitates the control of the electrical current.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115139"},"PeriodicalIF":3.0,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427597","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":"Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation","authors":"Klinton Brito K. ,&nbsp;Sudharsan J.B. ,&nbsp;Srinivasan M. ,&nbsp;Prammitha Rajaram ,&nbsp;Prasath M. ,&nbsp;Nivetha G.F.","doi":"10.1016/j.comptc.2025.115124","DOIUrl":"10.1016/j.comptc.2025.115124","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this study, we investigate the spintronic and thermoelectric properties of half-Heusler alloys &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) using density functional theory. Initially, we have optimized the cubic structure of the considered crystal alloys for various magnetic phases. Through calculations, we obtained that minimum ground state energy in ferro-magnetic phase. Following we have confirmed both the structural and mechanical stability of the alloys. Using generalized gradient approximation, we studied the electronic properties of the alloys &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) and we obtained the band gap in spin up channel. For &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, the calculated band gap value is 0.77 eV, 1.09 eV for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and the band gap value of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; is 0.29 eV in spin up channel. The presence of band gap only in the spin up channel confirms the half-metallic nature of the considered alloys. Also, the band gap are indirect in nature for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; alloys whereas for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; the direct band gap is observed. The positive integer total magnetic moment values of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) confirms the ferro magnetic nature of the materials. We have also studied the transport properties of the alloys &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) with the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; values 0.52, 0.6 and 0.29 respectively. Our results shows that the half-Heusler alloys &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;mi&gt;f&lt;/mi&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Z&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) are suitable ","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115124"},"PeriodicalIF":3.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403199","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":"Liquid-liquid equilibrium at high pressures of water/n-Decane system using Monte Carlo simulation","authors":"Arturo Elías-Domínguez,&nbsp;Dulce Y. Medina-Velázquez,&nbsp;Friné López-Medina,&nbsp;Fernando Pérez-Villaseñor,&nbsp;Ángel Castro-Agüero,&nbsp;Arturo Ortíz-Arroyo,&nbsp;Maria V. Hernandez-Ruiz","doi":"10.1016/j.comptc.2025.115140","DOIUrl":"10.1016/j.comptc.2025.115140","url":null,"abstract":"<div><div>Liquid-liquid equilibrium (LLE) of two- and three-component systems containing short molecules has been previously studied by Monte Carlo simulations in the NPT ensemble with two simulation boxes; for systems with long-chain molecules have also been studied, but at low pressures and considering three simulation boxes, the third is a vapor phase that contains ghost molecules and acts only as a transfer medium between the two liquid phases. In this paper, the LLE at high pressures of the water/n-decane binary system is calculated using only two simulation boxes by the NPT-Gibbs ensemble combined with the Configurational Bias Monte Carlo method (CBMC). Besides, the molecular potential models used, and the simulation details allowed us to calculate the LLE properties of the system studied: the densities of the two phases in equilibrium, their compositions, and potential energies. The water/n-decane mixture is characterized by differences in molecular size and polarity, forming a highly non-ideal system. This is probably the reason for the difficulty of studying the LLE of water/n-alkane binary systems by Monte Carlo simulation, so to the best of our knowledge, this is the first study of the LLE of a binary water/n-alkane system using Monte Carlo simulation. Simulations were done at 573.2 K (from 121 to 303 <em>bar</em>) and 593.2 <em>K</em> (from 154 to 300 <em>bar),</em> and under these conditions, experimental data from the LLE is available, obtaining good predictions from simulations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115140"},"PeriodicalIF":3.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427598","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":"Exploring thermoelectric conduction in new graphene-based molecular junctions dispositive: A computational perspective","authors":"Jonathan A. Da Silva ,&nbsp;Gabriela Monteiro B. Da Silva ,&nbsp;Roberta P. Dias ,&nbsp;Augusto Cesar L. Moreira ,&nbsp;Julio C.S. Da Silva","doi":"10.1016/j.comptc.2025.115141","DOIUrl":"10.1016/j.comptc.2025.115141","url":null,"abstract":"<div><div>This study investigates graphene-based materials as potential candidates for molecular junction devices in thermoelectric applications. Using Density Functional Theory, Landauer-Büttiker scattering theory, and the complex absorbing potential technique, we examined molecular systems with pyrene as the conductive wire and graphene or aza-graphene as electrodes. The calculated conductance values (6.20 × 10⁻⁴ G₀ and 1.80 × 10⁻⁵ G₀ for graphene and aza-graphene systems, respectively) reveal a tenfold increase in the graphene system due to transport through the LUMO orbital. The thermoelectric power values (0.5–2.5 μV·K⁻¹) were comparable to those of gold-based systems. Chemical modifications, such as the insertion of NO₂ into pyrene, further enhanced conductance. These findings underline the molecular structure's critical role in determining transport properties and place graphene-based systems as viable thermoelectric materials.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115141"},"PeriodicalIF":3.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427688","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 theoretical investigation of the competition between σ- and π-holes on the stability of cyclic complexes resulting from the interaction between PO₂Cl and HSX molecules (X = F, Cl, Br, and I)","authors":"Mohammadmehdi Moradkhani ,&nbsp;Ali Naghipour ,&nbsp;Yunes Abbasi Tyula ,&nbsp;Yosra Moradkhani ,&nbsp;Saeid Taghavi Fardood","doi":"10.1016/j.comptc.2025.115142","DOIUrl":"10.1016/j.comptc.2025.115142","url":null,"abstract":"<div><div>This research theoretically examined the interactions between PO₂Cl and HSX molecules (X = F, Cl, Br, I) at the MP2/aug-cc-pVTZ(PP) computational level. The MEP analysis showed that the PO₂Cl-C₂v symmetry had two π- and σ-hole regions contributing to the PnB and XB interactions, while the HSX molecules, with maximum potential regions on the H and S atoms participated in the HB-ChB interactions. Geometry optimization revealed three types of cyclic complexes: PnB -HB (Structure-I), ChB-ChB (Structure-II), and XB-XB (Structure-III). The interaction energy results demonstrated that structure-I complexes were the most stable, whereas structure-III complexes were the least stable. This stability could be attributed to the ability of π- and σ-holes to pull the electron cloud of electron-donating species toward themselves. The EDA analyses confirmed the key role of electrostatic and orbital interactions in the stability of the complexes. Various methods were used to thoroughly examine the properties of the complexes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115142"},"PeriodicalIF":3.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438064","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":"Enhanced gas sensing in transition metal-doped Ga2O3 monolayer","authors":"Zihan Chen ,&nbsp;Hui Feng ,&nbsp;Huahan Zhan ,&nbsp;Junyong Kang ,&nbsp;Yongliang Zhou","doi":"10.1016/j.comptc.2025.115145","DOIUrl":"10.1016/j.comptc.2025.115145","url":null,"abstract":"<div><div>We employed first-principles calculations to analyze the adsorption behaviors of four gases on pristine and transition metal (TM)-doped two-dimensional Ga₂O₃ (2DGO). The adsorption configurations, energies, electron transfer mechanisms, band structures, density of states, and desorption characteristics of 2DGO were examined to assess its potential as an adsorbent and gas sensor. The results revealed that pristine 2DGO exhibited the highest adsorption energy for ammonia (NH₃) among the studied gases. Furthermore, TM-doped 2DGO significantly enhanced its chemical interactions with carbon monoxide (CO), oxygen (O₂), and nitrogen dioxide (NO₂) gas molecules. Specifically, V-, Cr-, and Ni-doped 2DGO emerged as promising candidates for gas sensing applications involving O₂, NO₂, and CO/NH₃ detection, respectively, at specific temperatures.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115145"},"PeriodicalIF":3.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465543","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 first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application","authors":"M. Kashif Masood ,&nbsp;Wahidullah Khan ,&nbsp;Shumaila Bibi ,&nbsp;Omer Munir ,&nbsp;Shishir Timilsena ,&nbsp;Javaria Kanwal ,&nbsp;Javed Rehman ,&nbsp;Razan A. Alshgari","doi":"10.1016/j.comptc.2025.115144","DOIUrl":"10.1016/j.comptc.2025.115144","url":null,"abstract":"<div><div>Utilizing density functional theory (DFT), we carried out a comprehensive analysis of the novel CsXH₃ (X: Sc and Y) perovskite hydride's structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage properties. Through cohesive energy and elastic moduli calculations, we found that the CsXH₃ compounds demonstrated both mechanical and thermal stability. For Sc and Y, the lattice constants in the crystal structure of CsXH₃ (X: Sc and Y) compounds are 3.376 Å and 3.525 Å, respectively. Currently, the overall observations of band structure and electronic density of states are used to evaluate the metallic character of these compounds. These substances appear to be malleable materials, according to the B/G ratio (Pugh's ratio) study. Subsequent analysis indicated that the majority of their bond types are ionic. These compound features have led to the conclusion that they are non-magnetic order conductors. Furthermore, these materials have optical properties such as refractive index, dielectric function, absorption, and conductivity that show promise. According to our predictions, CsScH₃ is a better hydride with exact optical characteristics. Vibrational stability of these crystalline materials was studied using molecular dynamics simulations and phonon dispersion curves. In addition, the study evaluated the CsXH₃ compounds' ability to store hydrogen, resulting in 1.67 wt% for CsScH₃ and 1.35 wt% for CsYH₃. This discovery opens up new possibilities in the realm of hydrogen storage materials as it is the first analysis of CsXH₃ perovskite hydrides.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115144"},"PeriodicalIF":3.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421825","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}