Journal of Computational Chemistry最新文献_第3页

A First-Principle Study Investigating the Half-Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic Applications

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-12-05 DOI: 10.1002/jcc.27537

Mohamed Boubchir, Zeyneb Bordjiba, Rabie Amraoui, Rachid Boubchir, Hafid Aourag

{"title":"A First-Principle Study Investigating the Half-Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic Applications","authors":"Mohamed Boubchir, Zeyneb Bordjiba, Rabie Amraoui, Rachid Boubchir, Hafid Aourag","doi":"10.1002/jcc.27537","DOIUrl":"10.1002/jcc.27537","url":null,"abstract":"<div>\u0000 \u0000 In this work, we present a density functional calculation of the structural, electronic, and mechanical properties of cubic double halide perovskites Rb2OsX6 (X = Cl, Br, and I). Our results show that these compounds are stable in the ferromagnetic phase with lattice parameters, bulk modulus, and their first-pressure derivatives in good agreement with other available theoretical data. The negative values of cohesive energy and formation energy, along with the absence of negative or imaginary frequencies in the phonon spectrum, confirm the mechanical stability of all the compounds. The Curie temperature (Tc) is determined using a Heisenberg model in the mean-field approximation. We obtained a half-metallic character for all compounds, making them promising materials for spintronic applications. The magnetic properties indicate that the Os atoms in all compounds are responsible for the magnetism, while the positive exchange constants suggest a strong preference for ferromagnetic alignment. This indicates a stable ferromagnetic phase and potential applications in spintronics. The mechanical properties demonstrate that the compounds studied are isotropic and ductile.\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142777453","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

Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-12-05 DOI: 10.1002/jcc.27540

Airan F. S. Brito, Adelia J. A. Aquino, José Roberto dos Santos Politi, João B. L. Martins

{"title":"Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond","authors":"Airan F. S. Brito, Adelia J. A. Aquino, José Roberto dos Santos Politi, João B. L. Martins","doi":"10.1002/jcc.27540","DOIUrl":"10.1002/jcc.27540","url":null,"abstract":"<div>\u0000 \u0000 Ethanethiol, also known as ethyl mercaptan, is an organosulfur compound that appears as a colorless liquid with a distinctive odor. It has been detected in the interstellar medium, and its self-association has been the subject of a few known experimental studies, where the SH vibrational mode was used. However, unlike the analogous ethanol dimer, the ethanethiol dimer has not been thoroughly explored theoretically. In this study, ethanethiol and dimers were investigated using the MP2 method with various basis sets to determine the properties and stability of these structures. For the monomer, both trans and gauche structures were computed, with the gauche conformer being more stable, consistent with the available data in the literature. Local mode decomposition analysis of monomers showed that the CH2 rocking mode, associated with the CSH bending, is present only for the gauche isomer aligning with the experimental assignments. Furthermore, eight stable dimer configurations were identified and categorized into three groups: trans–trans, gauche–gauche, and trans–gauche isomers. Among these, the trans–gauche isomer was found to be the most stable. Dispersion is the dominant term for the ethanethiol dimer.\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142777401","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

Mechanism of Ampicillin Hydrolysis by New Delhi Metallo-β-Lactamase 1: Insight From QM/MM MP2 Calculation

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-12-05 DOI: 10.1002/jcc.27544

Rui Lai, Hui Li

引用次数: 0

Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-12-05 DOI: 10.1002/jcc.27531

Suranjan Shil

{"title":"Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange","authors":"Suranjan Shil","doi":"10.1002/jcc.27531","DOIUrl":"10.1002/jcc.27531","url":null,"abstract":"The magnetic nature of nonalternant hydrocarbon (Azulene) bridged nitronyl nitroxide (AzNN2) and imino-nitroxide (AzIN2) diradicals are investigated with 38 different DFT functionals to find out a correct functional to predict the magnetic nature of these diradicals. The effect of Hartree–Fock exchange (HFX) in the hybrid functionals are investigated for the prediction of magnetic nature of the nonalternant hydrocarbon bridged diradicals. The utility of Borden and Davidson's proposal of disjoint and nondisjoint SOMOs for the prediction of magnetic nature of alternant hydrocarbon bridged diradicals is assessed for the nonalternant hydrocarbon based diradicals. The more affordable meta-GGA functionals was found to be outperforming the costlier hybrid and double-hybrid functionals in predicting the magnetic properties of nonalternant hydrocarbon-bridged diradicals. HFX significantly influences a functional's ability to predict a diradical's magnetic nature. Interestingly, Borden and Davidson's concept of disjoint and nondisjoint SOMOs, which is used to predict the magnetic behavior of alternant hydrocarbon diradicals, is reversed for nonalternant hydrocarbon-bridged diradicals. The difference in the magnetic nature of the two diradicals come from the canonical molecular orbitals of the diradicals, one has set of disjoint SOMOs and other has nondisjoint SOMOs.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27531","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142777455","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

MolAR: Memory-Safe Library for Analysis of MD Simulations Written in Rust

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-12-01 DOI: 10.1002/jcc.27536

Semen Yesylevskyy

{"title":"MolAR: Memory-Safe Library for Analysis of MD Simulations Written in Rust","authors":"Semen Yesylevskyy","doi":"10.1002/jcc.27536","DOIUrl":"10.1002/jcc.27536","url":null,"abstract":"Transition to the memory safe natively compiled programming languages is a major software development trend in recent years, which eliminates memory-related security exploits, enables a fearless concurrency and parallelization, and drastically improves ergonomics and speed of software development. Modern memory-safe programing languages, such as Rust, are currently not used for developing molecular modeling and simulation software despite such obvious benefits as faster development cycle, better performance and smaller amount of bugs. This work introduces MolAR—the first memory-safe library for analysis of MD simulations written in Rust. MolAR is intended to explore the advantages and challenges of implementing molecular analysis software in the memory-safe natively compiled language and to develop specific memory-safe abstractions for this kind of software. MolAR demonstrates an excellent performance in benchmarks outperforming popular molecular analysis libraries and tools, which makes it attractive for implementing computationally intensive analysis tasks. MolAR is freely available under Artistic License 2.0 at https://github.com/yesint/molar.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27536","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142758559","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

Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-11-30 DOI: 10.1002/jcc.27543

Kai Wang, Shuai Xu, Yan Zhang

{"title":"Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters","authors":"Kai Wang, Shuai Xu, Yan Zhang","doi":"10.1002/jcc.27543","DOIUrl":"10.1002/jcc.27543","url":null,"abstract":"<div>\u0000 \u0000 Assembling antiferromagnetic (AFM) clusters is perhaps an effective way to construct AFM materials to meet the increasing demand for micro/nano spintronic devices, which promotes the exploration of AFM clusters. Herein, we unveil the structural evolution, electronic, and AFM properties of Cr2Pbn (n = 3–20) clusters based on density functional theory (DFT) calculations. It is found that the Cr impurities prefer the central axis positions of the skeleton in these Cr2Pbn (n = 3–20) clusters. For sizes n ≤ 6, their structures are exohedral structures with the two Cr atoms exposed outside, endohedral Cr@Pbn configuration with one Cr atom interior appears at size 7, and the resulting endohedral structure is then gradually covered by the additional Pb atoms to form endohedral Cr2@Pbn structures for n = 15–20. All Cr2Pbn clusters are antiferromagnets, except for the ferrimagnetic Cr2Pb11 with a net magnetic moment of 2 μB. The discovered stable Cr2Pb17 cluster can assemble into dimers and trimers while maintaining its geometric structure and AFM properties, indicating the potential of becoming structural units for cluster-assembled AFM materials.\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142756280","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

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions 多配置波函数的化学键重叠描述符

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-11-28 DOI: 10.1002/jcc.27534

Carlos V. Santos-Jr, Elfi Kraka, Renaldo T. Moura Jr

引用次数: 0

DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory DC24：用于多配置密度相干函数理论的新密度相干函数

IF 3 3区化学

Journal of Computational Chemistry Pub Date : 2024-11-08 DOI: 10.1002/jcc.27522

Dayou Zhang, Yinan Shu, Donald G. Truhlar

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Excited state relaxation mechanisms of paracetamol and acetanilide. 扑热息痛和乙酰苯胺的激发态弛豫机制。

IF 3.4 3区化学

Journal of Computational Chemistry Pub Date : 2024-11-04 DOI: 10.1002/jcc.27521

Danillo Valverde, Roiney Beal, Paulo Fernando Bruno Gonçalves, Antonio Carlos Borin

{"title":"Excited state relaxation mechanisms of paracetamol and acetanilide.","authors":"Danillo Valverde, Roiney Beal, Paulo Fernando Bruno Gonçalves, Antonio Carlos Borin","doi":"10.1002/jcc.27521","DOIUrl":"https://doi.org/10.1002/jcc.27521","url":null,"abstract":"The photochemical pathways of acetanilide and paracetamol were investigated using the XMS-CASPT2 quantum chemical method and the cc-pVDZ (correlation consistent polarized valence double- <math> <semantics><mrow><mi>ζ</mi></mrow> <annotation>$$ zeta $$</annotation></semantics> </math> ) basis set. In both compounds, the bright state is the second excited state, designated as a <math> <semantics> <mrow><msup><mrow></mrow> <mn>1</mn></msup> <mo>(</mo> <msup><mi>ππ</mi> <mo>*</mo></msup> </mrow> <annotation>$$ {}^1Big({pi pi}^{ast } $$</annotation></semantics> </math> La) state. Through a detailed exploration of the potential energy profile and the conical intersection structure between the <math> <semantics> <mrow><msup><mrow></mrow> <mn>1</mn></msup> <mo>(</mo> <msup><mi>ππ</mi> <mo>*</mo></msup> </mrow> <annotation>$$ {}^1Big({pi pi}^{ast } $$</annotation></semantics> </math> La) and ground states, we gained a better understanding of how cleavage might occur in both molecules upon photoexcitation. Other potential relaxation mechanisms, including crossings with the dark <math> <semantics> <mrow><msup><mrow></mrow> <mn>1</mn></msup> <mfenced><mrow><mi>n</mi> <msup><mi>π</mi> <mo>*</mo></msup> </mrow> </mfenced> </mrow> <annotation>$$ {}^1left(n{pi}^{ast}right) $$</annotation></semantics> </math> and <math> <semantics> <mrow><msup><mrow></mrow> <mn>1</mn></msup> <mo>(</mo> <msup><mi>ππ</mi> <mo>*</mo></msup> </mrow> <annotation>$$ {}^1Big({pi pi}^{ast } $$</annotation></semantics> </math> La) states, are also discussed in detail.","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142575025","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

Assessing small molecule conformational sampling methods in molecular docking 评估分子对接中的小分子构象取样方法

IF 3 3区化学

Journal of Computational Chemistry Pub Date : 2024-10-30 DOI: 10.1002/jcc.27516

Qiancheng Xia, Qiuyu Fu, Cheng Shen, Ruth Brenk, Niu Huang

引用次数: 0