International Journal of Quantum Chemistry最新文献_第9页

Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods” 对 "通过计算方法全面分析萘和珀烯二亚胺衍生物中的电子跃迁 "的更正

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-28 DOI: 10.1002/qua.27473

{"title":"Correction to “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods”","authors":"","doi":"10.1002/qua.27473","DOIUrl":"https://doi.org/10.1002/qua.27473","url":null,"abstract":"W. Hussain, M. S. Iqbal, H. Li, M. Sulaman, H. Guo, C. Li, Y. Sandali, A. Irfan, and H. S. Ali, “A Comprehensive Analysis of Electronic Transitions in Naphthalene and Perylene Diimide Derivatives Through Computational Methods,” International Journal of Quantum Chemistry 124, no. 1 (2024): e27223, 10.1002/qua.27223.During the assembly of Figure 27, the image intended to represent Figure D was incorrectly replaced by a duplicate of Figure E. This resulted in the erroneous presentation of Figure E twice and the omission of the correct Figure D.Additionally, a statement from Section 2.2 Computational Detail needs to be changed from: “The DOS data were shown using PyMOlyze 1.1, and the electron densities were calculated using Multiwfn 3.7 [43].” to “The DOS data were shown using PyMOlyze 1.1, and the electron density maps and non-covalent interaction (NCI) plots were generated using Multiwfn 3.7 [43] and visualized using VMD software (Ref. W. Humphrey, A. Dalke, and K. Schulten, “VMD: Visual Molecular Dynamics,” Journal of Molecular Graphics 14, no. 1 (1996): 33–38, 27–38.).”We apologize for this error.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 17","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27473","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089832","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}

引用次数: 0

Computationally Effective Approach for Studies of Mechanism and Thermodynamics of Heterogeneous Catalytic Processes on Metal Oxides 研究金属氧化物上异质催化过程的机理和热力学的有效计算方法

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-28 DOI: 10.1002/qua.27470

Ekaterina G. Ragoyja, Vitaly E. Matulis, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels

{"title":"Computationally Effective Approach for Studies of Mechanism and Thermodynamics of Heterogeneous Catalytic Processes on Metal Oxides","authors":"Ekaterina G. Ragoyja, Vitaly E. Matulis, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels","doi":"10.1002/qua.27470","DOIUrl":"https://doi.org/10.1002/qua.27470","url":null,"abstract":"<div>\u0000 \u0000 To understand the nature of heterogeneous catalytic processes and improve their efficiency, it is necessary to conduct both experimental and theoretical studies. At the same time, there is no unified approach to obtaining the necessary data using quantum chemistry methods. In this work, problems of the existing calculational approaches are analyzed. The obtained information is used to develop the original three-layer embedded cluster model approach, which is shown to be the most effective. The general algorithm for obtaining such models for various oxides is formulated. The sufficient accuracy of the proposed models in predicting geometric and energy characteristics, vibrational frequencies, activation barriers, and thermodynamic characteristics is verified. The specifics of calculating the thermodynamic characteristics of heterogeneous processes using the proposed cluster models is studied in detail. The developed approach is an effective tool for studying the mechanism of heterogeneous catalytic processes both by itself and in combination with experiment.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 17","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089830","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

Thermomagnetic Models for the Improved Rosen–Morse Oscillator 改进型罗森-莫尔斯振荡器的热磁模型

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-28 DOI: 10.1002/qua.27463

A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia

{"title":"Thermomagnetic Models for the Improved Rosen–Morse Oscillator","authors":"A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia","doi":"10.1002/qua.27463","DOIUrl":"https://doi.org/10.1002/qua.27463","url":null,"abstract":"<div>\u0000 \u0000 This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+), respectively. These results align well with other heat capacity models in existing literature.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 17","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142089831","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}

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Computational Study of Noncovalent Interactions on Addition of Small Molecule Units With Benzenoid Aromatic Rings 小分子单元与苯类芳香环添加时的非共价相互作用的计算研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-17 DOI: 10.1002/qua.27466

Rohan Sharma, Chayanika Kashyap, Drishti Baruah, Ilakshi Baruah, Pankaz K. Sharma

引用次数: 0

Optical Response of a Position-Dependent Optomechanical System With N-Type Four-Level Atoms 带有 N 型四级原子的位置相关光机械系统的光学响应

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-14 DOI: 10.1002/qua.27469

A. Qayyum

{"title":"Optical Response of a Position-Dependent Optomechanical System With N-Type Four-Level Atoms","authors":"A. Qayyum","doi":"10.1002/qua.27469","DOIUrl":"https://doi.org/10.1002/qua.27469","url":null,"abstract":"<div>\u0000 \u0000 Cavity optomechanics explores the interaction between light and mechanical systems through radiation pressure. This interdisciplinary field merges principles from quantum mechanics and quantum optics provides powerful tools for generating and controlling quantum states. In this research, we theoretically investigated a four-level N-atomic system within the context of optomechanics. The oscillating mirror possesses a mass that varies with position and exhibits a singularity. We analyzed the dynamics using Heisenberg–Langevin equations and calculated steady-state solutions, studied optical response through both analytical and numerical methods. The main focus of this study was optical response within the domain of position-dependent effective mass. Our findings revealed that the output field representing transmission exhibits variations and shift with <math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>α</mi>\u0000 </mrow>\u0000 <annotation>$$ alpha $$</annotation>\u0000 </semantics></math>, the nonlinear parameter of the position dependent effective mass. These variations not only impact transmission but also alter the dispersion and phase of the output field.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141986026","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}

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Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations 揭示水溶液中 Ac3+ 离子的结构和动力学：相对论混合力分子力学分子动力学模拟的启示

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI: 10.1002/qua.27464

Muhammad Aditya Abimanyu, Niko Prasetyo, Mokhammad Fajar Pradipta

{"title":"Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations","authors":"Muhammad Aditya Abimanyu, Niko Prasetyo, Mokhammad Fajar Pradipta","doi":"10.1002/qua.27464","DOIUrl":"10.1002/qua.27464","url":null,"abstract":"<div>\u0000 \u0000 This work describes a molecular dynamics simulation study (MP2-DKH2/MM) that explores the structural and dynamical properties of hydrated Ac3+ ions in an aqueous solution. Simulation results indicate that the ion formed three hydration shells. The hydrated Ac3+ had a first hydration shell comprising 8–9 water molecules. It showed similar probabilities for both coordination numbers, showing a flexible first hydration shell with eight registered successful ligand exchanges during the simulation. The water molecules' mean residence times (MRT) in the first, second, and third hydration shells were 131.8, 6.46, and 2.67 ps, respectively. The complexes of octahydrate ([Ac(H₂O)₈]3+) and nonahydrate ([Ac(H₂O)₉]3+) were observed in the first hydration shell. The square antiprism (SA) geometry was adopted for octahydrate, while the gyroelongated square antiprism (GySA) geometry was adopted for nonahydrate. The simulations provided valuable insights into the ion-oxygen stretching frequencies. Specifically, the average stretching frequency for Ac3+ was found to be 404 cm−1, which is in good agreement with the calculated value from the CCSD(T) calculation of 398.78 cm−1. These findings indicate that including DKH2 relativistic approximation increases the accuracy of the simulation results and can contribute to understanding these actinide ions' behavior in aqueous environments, shedding light on hydrated systems' structural arrangements and dynamics.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141921587","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}

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Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two-Dimensional Ba2ZnAs2 and Ba2ZnSb2 二维 Ba2ZnAs2 和 Ba2ZnSb2 的低热导率和高热电性能图

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI: 10.1002/qua.27465

Chenliang Xia, Xiaofei Sheng, Qin Qun, Wenyu Fang, Bilei Zhou

{"title":"Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two-Dimensional Ba2ZnAs2 and Ba2ZnSb2","authors":"Chenliang Xia, Xiaofei Sheng, Qin Qun, Wenyu Fang, Bilei Zhou","doi":"10.1002/qua.27465","DOIUrl":"10.1002/qua.27465","url":null,"abstract":"<div>\u0000 \u0000 Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two-dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first-principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band-gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p-type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a- and b-axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low-lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a-/b-axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high-performance TE transport with high figures-of-merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922479","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

Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation H、H2 和 MgH2 与石墨烯的相互作用以及在储氢中的可能应用--密度函数计算研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI: 10.1002/qua.27467

K. Iyakutti, Rence P. Reji, K. Ajaijawahar, I. Lakshmi, R. Rajeswarapalanichamy, V. J. Surya, A. Karthigeyan, Y. Kawazoe

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Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium-Based Ziegler–Natta Catalyst ONIOM 方法中的 DFT 方法和分散校正模型对钕基齐格勒-纳塔催化剂上丁二烯聚合活化能的影响

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-08 DOI: 10.1002/qua.27462

Alexey N. Masliy, Ildar G. Akhmetov, Andrey M. Kuznetsov, Ilsiya M. Davletbaeva

{"title":"Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium-Based Ziegler–Natta Catalyst","authors":"Alexey N. Masliy, Ildar G. Akhmetov, Andrey M. Kuznetsov, Ilsiya M. Davletbaeva","doi":"10.1002/qua.27462","DOIUrl":"10.1002/qua.27462","url":null,"abstract":"<div>\u0000 \u0000 In present work, using the double layer ONIOM methodology, we simulated the stages of initiation and growth of the polymer chain during the polymerization of butadiene on a neodymium-based Ziegler–Natta catalyst. The DFT methods B3LYP and PBE0 in combination with the Def2-TZVP atomic basis set were used as high-level methods in ONIOM. Grimme's semi-empirical XTB1 method was used as a low-level method. In our previous work, the mechanism of butadiene polymerization on a neodymium-containing Ziegler–Natta catalyst was studied in detail. The polymerization activation energy of 61 kJ/mol was found to be slightly higher than the experimentally determined values of this parameter. In the present work, the influence of a high-level method and a model of taking into account dispersion interactions on the quality of calculation of activation parameters of the polymerization reaction was studied. Experimental activation energy for the polymerization of dienes in the presence of Ziegler–Natta catalysts is in the range of 30–60 kJ/mol, but neodymium-based catalysts have an activation energy somewhat closer to the lower limit of this range. For comparison, semi-empirical Grimme models D3 and D4 were used. It has been established that the both models reveal within the B3LYP method the activation energy practically the same, while within the PBE0 method it decreases to 41 kJ/mol. Thus, using the PBE0 as a high-level method within the ONIOM methodology and taking into account dispersion interactions within the D4 model leads to results in much better agreement with experimental data.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926214","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}

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Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study h-BN/WS2 异质结对有毒气体的吸附和气体传感特性：DFT 研究

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-08-08 DOI: 10.1002/qua.27461

Haixia Chen, Kewei Gao, Jijun Ding, Lincheng Miao

{"title":"Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study","authors":"Haixia Chen, Kewei Gao, Jijun Ding, Lincheng Miao","doi":"10.1002/qua.27461","DOIUrl":"10.1002/qua.27461","url":null,"abstract":"<div>\u0000 \u0000 Tungsten disulfide (WS2) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS2 heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS2 heterojunction for six gases molecules (CO, CO2, NO, NO2, SO2, and H2S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS2, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO2 and NO. The adsorption of NO and NO2 introduces the magnetism into the system. Interestingly, the h-BN/WS2 heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 16","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141925942","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