Computational and Theoretical Chemistry最新文献_第9页

Theoretical conformational analysis of cyclopropanecarboxylic acid fluoride and cyclopropanecarboxylic acid chloride in lowest excited electronic states and investigation of possible torsion–inversion coupling 氟化环丙羧酸和氯化环丙羧酸最低激发态的理论构象分析及可能的扭转-反转耦合研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-19 DOI: 10.1016/j.comptc.2025.115435

Georgii A. Akimov, Vadim A. Bataev, Ilya O. Glebov

{"title":"Theoretical conformational analysis of cyclopropanecarboxylic acid fluoride and cyclopropanecarboxylic acid chloride in lowest excited electronic states and investigation of possible torsion–inversion coupling","authors":"Georgii A. Akimov, Vadim A. Bataev, Ilya O. Glebov","doi":"10.1016/j.comptc.2025.115435","DOIUrl":"10.1016/j.comptc.2025.115435","url":null,"abstract":"<div><div>A theoretical investigation of non-rigid cyclopropanecarboxylic acid fluoride (CPFA) and cyclopropanecarboxylic acid chloride (CPClA) molecules in the lowest excited singlet and triplet electronic states was performed using two multireference perturbation theories (MRPT): (single-state) SS-CASPT2/cc-pVTZ whose model space is one-dimensional and recently developed totally uncontracted CDAS-PT2/cc-pVTZ method that extends its model space to the complete active space. Vibrational anharmonic problems for torsion and inversion large amplitude motions (LAMs) were solved variationally in one- (1D) and two-dimensional (2D) approximations. For two MRPT methods employed results – equilibrium geometries, 1D potential energy surface sections, energies of lowest vibrational levels for LAMs – were compared. Both MRPTs show strong coupling between torsion and inversion motions and presence of the bifurcation points on some of the minimum energy paths. However, despite the good agreement of the complicated surface form and most calculated energy and geometry parameters, the <span><math><mi>CO</mi></math></span> and <span><math><mrow><mi>C</mi><mi>H</mi><mi>a</mi><mi>l</mi></mrow></math></span> bond are differently treated by different methods.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115435"},"PeriodicalIF":3.0,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886612","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}

引用次数: 0

Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation 煤层气储层井眼失稳微观机理的分子模拟研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-18 DOI: 10.1016/j.comptc.2025.115441

Chuanjiang Zheng , Yurong Li , Xiaobing Yan , Lei Tang , Yuanqiang Zhu , Xiaokang Xian , Wei Shi

{"title":"Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation","authors":"Chuanjiang Zheng , Yurong Li , Xiaobing Yan , Lei Tang , Yuanqiang Zhu , Xiaokang Xian , Wei Shi","doi":"10.1016/j.comptc.2025.115441","DOIUrl":"10.1016/j.comptc.2025.115441","url":null,"abstract":"<div><div>To investigate the micro-mechanism of borehole instability in coalbed methane reservoirs, diverse pore-structured reservoir models were constructed based on the structural characterization of demineralized coal. Subsequently, the behavior of coal-adsorbed water, adsorption energy and hydrogen bonding within adsorption system, and the mechanical properties of coal matrix with adsorbed water, were explored utilizing grand canonical ensemble Monte Carlo and molecular dynamics simulation. The findings demonstrate that the saturated adsorption capacity of reservoirs dominated by super-micropores is 2.04–99.5 times higher than that of ultra-micropores due to the fact that the adsorption sites coincide with the pore structure characteristics. And the adsorption potential energy distribution similar to the pore size distribution of coal matrix, highlighting the influence of pore structure on the interaction between water and coal. Furthermore, the average length of hydrogen bonds within reservoirs dominated by super-micropores is relatively short, indicating stronger intermolecular interactions within the adsorption system than that of ultra-micropores. Additionally, the coal-adsorbed water plays a pivotal role in borehole instability. For normal reservoirs, adsorbed water results in a decrease of 9.08–34.06 % in elastic modulus (<em>E</em>), weakening the mechanical properties of reservoir stratum during the drilling process. However, different internal stress status within coal seam led to distinct mechanisms of borehole instability, internal stress release within abnormal high-pressure reservoirs leads to coal matrix expansion, and changes in the pore structure cause a decrease of 31.24–75.97 % in <em>E</em>, substantial water filled in the loose pore structure of abnormal low-pressure reservoirs resists elastic deformation induced by external forces.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115441"},"PeriodicalIF":3.0,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144890828","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}

引用次数: 0

Computational screening of metal-doped borospherene B40 for 5-fluorouracil drug delivery 5-氟尿嘧啶给药金属掺杂硼球B40的计算筛选

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-18 DOI: 10.1016/j.comptc.2025.115443

Bin Liu , Yan Chen , Jia-Ling He , Juan Wu , Jing-Hua Chen , Wei-Ming Sun

{"title":"Computational screening of metal-doped borospherene B40 for 5-fluorouracil drug delivery","authors":"Bin Liu , Yan Chen , Jia-Ling He , Juan Wu , Jing-Hua Chen , Wei-Ming Sun","doi":"10.1016/j.comptc.2025.115443","DOIUrl":"10.1016/j.comptc.2025.115443","url":null,"abstract":"<div><div>The interaction between B<sub>40</sub>M (M = K ∼ Zn) nanocages and 5-fluorouracil (5-Fu) anticancer drug has been systematically investigated using density functional theory (DFT) in this study. The different doping modes and spin multiplicity have been explored to screen out the most stable B<sub>40</sub>M. Among these considered boron-based nanocages, B<sub>40</sub>M (M = K, Ti, V, and Fe) exhibit remarkable adsorption energies (<em>E</em><sub>ad</sub> = −18.91 ∼ −20.41 kcal/mol) toward 5-Fu. It is found that the K<img>O2 bond formed between B<sub>40</sub>K and 5-Fu shows typical ionic characteristics, while the M-O bonds between B<sub>40</sub>M (M = Ti, V, and Fe) and 5-Fu exhibit both of ionic and covalent bonding characteristics. Interestingly, the <em>E</em><sub>ad</sub> value of 5-Fu@B<sub>40</sub>V decreases from −20.34 to −9.61 kcal/mol in a weakly acidic environment. Based on these findings, the B<sub>40</sub>M (M = K, Ti, V, and Fe) nanocages are identified as promising drug carriers for 5-Fu and even other drugs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115443"},"PeriodicalIF":3.0,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880386","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}

引用次数: 0

Using Se and Ga concentration to adjust the structural, magnetic, electronic and mechanical characteristics of Co2MnGe alloy: A Monte Carlo and DFT approach 利用Se和Ga浓度调节Co2MnGe合金的结构、磁性、电子和力学特性：蒙特卡罗和DFT方法

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-16 DOI: 10.1016/j.comptc.2025.115440

G. Kadim, R. Masrour

{"title":"Using Se and Ga concentration to adjust the structural, magnetic, electronic and mechanical characteristics of Co2MnGe alloy: A Monte Carlo and DFT approach","authors":"G. Kadim, R. Masrour","doi":"10.1016/j.comptc.2025.115440","DOIUrl":"10.1016/j.comptc.2025.115440","url":null,"abstract":"<div><div>Co<sub>2</sub>MnGe<sub>1-x</sub>Y<sub>x</sub> (Y= Ga and Se with x = 0, 0.25, 0.50 and 0.75) compounds structural, electronic, magnetic, and optical characteristics are examined using Monte Carlo simulation and first-principles calculations using the generalized gradient approximation. These compounds computed structural characteristics indicate that when Se and Ga substitution x increase, the lattice constants marginally increase as well. At their optimal lattice constants, the band structure computations predict that these compounds are half-metallic ferrimagnets for Se substitution and half-metallic ferromagnets for Ga substitution. The atomic and total magnetic moments remain unchanged when the Ge atom is partially replaced by Se and Ga. The calculated magnetic moment values of our compounds accord well with both theoretical and experimental findings. Large spin polarization and half-metallicity are desired for applications in spintronics. At H = 4 T, the specific heat and magnetic entropy changes reach their maximums of 75.30 J mol<sup>−1</sup> K<sup>−1</sup> and 0.72 J kg<sup>−1</sup> K<sup>−1</sup>.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115440"},"PeriodicalIF":3.0,"publicationDate":"2025-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865049","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}

引用次数: 0

Reversible assembly of Cu4X sites to integrate a dynamic reaction pathway for electrochemical nitrate reduction 可逆组装Cu4X位，整合电化学还原硝酸盐的动态反应途径

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-15 DOI: 10.1016/j.comptc.2025.115437

Haizeng Song , Yilu Wu , Yang Shao , Yuan Zhu , Huaju Song , Yun Shan

{"title":"Reversible assembly of Cu4X sites to integrate a dynamic reaction pathway for electrochemical nitrate reduction","authors":"Haizeng Song , Yilu Wu , Yang Shao , Yuan Zhu , Huaju Song , Yun Shan","doi":"10.1016/j.comptc.2025.115437","DOIUrl":"10.1016/j.comptc.2025.115437","url":null,"abstract":"<div><div>Electrochemical nitrate reduction to ammonia plays an important role in developing new-type energy conversion technologies, which is however facing the difficulty of complex reaction kinetics and high rate-limiting potentials. Distinct from traditional nanostructures, herein, we suggest a reversible assembly of Cu<sub>4</sub>X (X = F, Cl, Br, I) by anchoring X ions in electrolyte onto the Cu surfaces, in which the X ion migration and redistribution during nitrate reduction reaction can effectively regulate the Gibbs free energies of rate-limiting intermediates, finally leading to a reintegration of the switchable reaction pathway. More interestingly, the anchored I atom with a lower diffusion energy than other halogens can donate some additional charges to the adjacent Cu sites in favor of the electronic delocalization and then enhance its antibonding interactions with the rate-limiting reactions. This work offers a reversible atomic assembly strategy to integrate some dynamic reactive site nets that sheds light on designing new-type catalysts.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115437"},"PeriodicalIF":3.0,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865046","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}

引用次数: 0

Strain engineering of SnS2/PtS2 layered heterojunction photocatalysts for landscape environmental remediation: theoretical calculations SnS2/PtS2层状异质结光催化剂在景观环境修复中的应变工程：理论计算

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-14 DOI: 10.1016/j.comptc.2025.115442

Yihan Zou , Azmiah Abd-Ghafar , Suhaila Abdul Rashid , Rohana binti Mohd Firdaus , Anqi Jiang

{"title":"Strain engineering of SnS2/PtS2 layered heterojunction photocatalysts for landscape environmental remediation: theoretical calculations","authors":"Yihan Zou , Azmiah Abd-Ghafar , Suhaila Abdul Rashid , Rohana binti Mohd Firdaus , Anqi Jiang","doi":"10.1016/j.comptc.2025.115442","DOIUrl":"10.1016/j.comptc.2025.115442","url":null,"abstract":"<div><div>Heterojunction photocatalysts have emerged as a promising approach for the remediation of environmental pollutants. In this investigation, SnS<sub>2</sub> monolayer and PtS<sub>2</sub> monolayer were employed to construct heterojunctions (SnS<sub>2</sub>/PtS<sub>2</sub>, SnS<sub>2</sub>/PtS<sub>2</sub>/SnS<sub>2</sub>, and PtS<sub>2</sub>/SnS<sub>2</sub>/PtS<sub>2</sub>). First-principles calculations were conducted to comprehensively analyze their structural stability, electronic properties, interlayer charge transfer mechanisms, and optical behavior. The results demonstrate that all examined heterojunctions possess robust structural stability. The indirect band gaps of these heterostructures range between 1.561 eV and 1.688 eV, exhibiting characteristic type-II band alignment. Optical analyses indicate that the SnS<sub>2</sub>/PtS<sub>2</sub>/SnS<sub>2</sub> heterojunction achieves superior light absorption efficiency within the visible spectrum. Furthermore, this heterojunction displays the lowest overpotential, indicative of enhanced photocatalytic water-splitting capabilities. These insights offer valuable guidance for the rational design of heterojunction photocatalysts.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115442"},"PeriodicalIF":3.0,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144861156","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}

引用次数: 0

“Probing the effect of acceptor moiety design in triphenylamine-based small molecules for enhancing the photovoltaic properties of perovskite solar cells” 探讨三苯胺基小分子受体片段设计对增强钙钛矿太阳能电池光伏性能的影响

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-12 DOI: 10.1016/j.comptc.2025.115436

Muhammad Fiaz Ahmad , Javed Iqbal , Waqar Ali Zahid , Lamia Abu El Maati , Muneerah Alomar , Samira Elaissi

{"title":"“Probing the effect of acceptor moiety design in triphenylamine-based small molecules for enhancing the photovoltaic properties of perovskite solar cells”","authors":"Muhammad Fiaz Ahmad , Javed Iqbal , Waqar Ali Zahid , Lamia Abu El Maati , Muneerah Alomar , Samira Elaissi","doi":"10.1016/j.comptc.2025.115436","DOIUrl":"10.1016/j.comptc.2025.115436","url":null,"abstract":"<div><div>Photovoltaic devices, particularly perovskite solar cells (PSCs), show great potential for meeting the world's growing energy needs. In this study, we have designed triphenylamine-based five hole-transporting materials (HTMs), namely <strong>PM1</strong>, <strong>PM2</strong>, <strong>PM3</strong>, <strong>PM4</strong>, and <strong>PM5</strong> for PSCs. Our findings show that <strong>PM1-PM5</strong> HTMs have more negative HOMO energies, low binding energies, high charge transfer flow, and superior solubility than the reference <strong>PR</strong>, which improves the performance of PSCs. The results of total amount of charge transfer (1.39 to 1.86 e), hole hopping rate (8.19 × 10<sup>13</sup> to 1.14 × 10<sup>14</sup> s<sup>−1</sup>), hole reorganization energy (0.2887 to 0.3112 eV), and hole transfer integral (0.2181 to 0.2539 eV) showed that <strong>PM1-PM5</strong> HTMs have superior hole transport potential for PSCs. The electronic excitation analyses indicated that <strong>PM1-PM5</strong> HTMs have stronger exciton dissociation, superior hole generation, low coupling, high photocurrent density, and superior charge transfer than the reference HTM. Moreover, the open-circuit voltage of <strong>PM1-PM5</strong> HTMs is higher than the <strong>PR</strong> HTM, demonstrating the intriguing potential to be used as novel HTMs in efficient PSCs. Thus, our remarkable results indicated that our investigations will illustrate the potential of <strong>PM1-PM5</strong> HTMs in manufacturing efficient PSCs for the solar industry.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115436"},"PeriodicalIF":3.0,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858390","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}

引用次数: 0

Discovery of potential PARP7 cyclic peptide inhibitors by De novo design and optimization 通过从头设计和优化发现潜在的PARP7环肽抑制剂

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-12 DOI: 10.1016/j.comptc.2025.115438

Yuqi Zhu , Aamir Mehmood , Daixi Li

引用次数: 0

Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope 离子液体分离正丁醇/乙酸正丁酯共沸物的多尺度探索

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-10 DOI: 10.1016/j.comptc.2025.115422

Fan Yang, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen

{"title":"Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope","authors":"Fan Yang, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen","doi":"10.1016/j.comptc.2025.115422","DOIUrl":"10.1016/j.comptc.2025.115422","url":null,"abstract":"<div><div>The development of green and efficient entrainers is critical for the extractive distillation process of alcohol-ester azeotropes. This study proposes a feasible method for separating the n-butanol (NBA) and n-butyl acetate (NBAC) azeotrope using acetate-based ionic liquids (ILs) as entrainers. Thermodynamic properties, including solvent capacity and selectivity, were first computed using the conductor-like screening model for real solvents (COSMO-RS) to identify three potential IL entrainers. A systematic quantum chemistry approach was then employed to explore the structure–activity relationships between azeotropic components and ILs. The results indicated that van der Waals and hydrogen bond (H-bond) interactions are the primary driving forces for separating the azeotropic mixture, with H-bond making a major contribution. Furthermore, phase equilibrium predictions revealed that the addition of ILs significantly impacts the phase behavior of the mixture systems. Among the tested ILs, tetrabutylammonium acetate ([N<sub>4444</sub>][Ac]) demonstrated the best separation performance. Finally, molecular dynamics simulations were conducted to explore intermolecular interactions in the actual solvent environment and further confirmed the presence of H-bonds between the [Ac]<sup>−</sup> and NBA. This study provides valuable insights into the development of entrainers and the industrial application of alcohol-ester azeotrope separation.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1253 ","pages":"Article 115422"},"PeriodicalIF":3.0,"publicationDate":"2025-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826622","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}

引用次数: 0

Theoretical insights into the effects of solvent polarity on the ESDPT behaviors for 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol fluorophore 溶剂极性对2,5-二（4,5-二苯基- 1h -咪唑-2-基）苯-1,4-二醇荧光团ESDPT行为影响的理论见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-08-09 DOI: 10.1016/j.comptc.2025.115434

Jiahe Chen , Jinfeng Zhao

引用次数: 0