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International Journal of Quantum Chemistry 封面图

International Journal of Quantum Chemistry

IF2
论文数140
被引数9782
期刊论文 140
发表时间
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Study on Z-Scheme GaN/Hf2CO2 vdW Heterostructural Water Splitting Photocatalyst: First Principles CalculationsZ-scheme GaN/Hf₂CO₂范德瓦尔斯异质结光催化水分解研究：第一性原理计算
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-28
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deleteMa, Yifan; Ma, Zhen; Wang, Shizhuo; Yang, Yang; Feng, Xuechao; Feng, Shiquan
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Thermal Stability Regulation of 1,3,4-Oxadiazole-Based Energetic Materials via Regioisomerism: Mechanism and Insights1,3,4-噁二唑基含能材料的热稳定性调控：机制与见解
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-26
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deleteLiu, Xintian; Liu, Hongyang; Lv, Meiheng; Wang, Tingting; Liu, Runze; Shang, Fangjian; Li, Wenze
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Measurement Reduction in Orbital-Optimized Variational Quantum Eigensolver via Orbital Compression通过轨道压缩减少轨道优化变分量子本征求解器的测量次数
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-26
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deleteTao, Yanxian; Wan, Lingyun; Liu, Jie
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Design Principles for High-Performance Hydrogen Storage in Li2MH6 (M = Si, Ge, Ti, Zn) Vacancy-Ordered Double Perovskites锂化合物的Li₂MH₆(M=Si, Ge, Ti, Zn)有序缺陷型双钙钛矿的高性能储氢设计原则
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-26
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deleteEl Goutni, Mohamed El Amine; Abdalla, Sahar; Batouche, Mohammed; Ferjani, Hela; Dhaou, Mohamed Houcine; Alsawi, Abdulrahman
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First-Principles Investigations on the Impact of Shear Deformation on the Photoelectric Characteristics of SnSeS Systems基于第一性原理的剪切变形对SnSeS体系光电特性的影响研究
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-22
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deleteYuan, Tong; Liu, Guili; Zhang, Guoying
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Theoretical Study on Hydrogen Storage Properties of Alkali Metal-Modified Holey Graphdiyne碱金属修饰的多孔石墨炔的储氢性能理论研究
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-19
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deleteYang, Menglin; Zhao, Kongyang; Chen, Yuhong; Zhou, Kun; Sun, Yanhong; Xu, Lai
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Analysis of Branching Mechanisms for Post-Transition State Bifurcation Reactions Using Molecular Dynamics Simulations利用分子动力学模拟分析后过渡态分叉反应的分支机制
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-19
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deleteYamaki, Keita; Okamoto, Daichi; Hayashi, Daiki; Nakagawa, Shoto; Matsubuchi, Hayato; Sasaki, Yuki; Takayanagi, Toshiyuki; Murakami, Tatsuhiro
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Diabatic Potential Energy Surfaces of the CH2(1A") System and Dynamics Studies of the C(1D)+H2 ReactionCH2(1A")体系的态-态势能面及C(1D)+H2反应动力学研究
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-19
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deleteZhang, Wei; Liu, Fangfang; Zhang, Xiujuan; He, Di
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The Multiscale Fragment Method With Cutting the Chemical Bonds of System: MD Simulations of Trypsin Inhibitor Aqueous Solution by ABEEM Polarizable Force Field基于切断系统化学键的多尺度片段方法：使用ABEEM可极化力场对胰蛋白酶抑制剂水溶液的MD模拟
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-19
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deleteHuang, Yue; Jia, Si-Dan; Li, Lin; Wang, Yue; Liu, Cui; Yang, Zhong-Zhi
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Theoretical Investigation on Solvent Polarity and Atomic Electronegativity Effects on Stepwise ESDPT in BBYDPD Derivatives关于溶剂极性和原子电负性效应对BBYDPD衍生物中逐步ESDPT影响的理论研究
deleteInternational Journal of Quantum Chemistry
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delete2026-05-19
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deleteWang, Han; Zhao, Jinfeng; Hua, Wei; Shen, Hai; Chen, Jiahe
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Understanding Pressure-Induced Polymerization of Carbon Monoxide at Molecular-Level: A Quantum Chemical Investigation of Oligomerization of (CO)n (n=2-6)理解分子水平上压力诱导的一氧化碳聚合：对(CO)n (n=2-6)齐聚物的量子化学研究
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-14
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deleteOram, Binod Kumar; Kothari, Ankita; Chauhan, Abhay; Bandyopadhyay, Biman
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Comprehensive Study of Rb2$$ {}_2 $$Te: A Promising Two-Dimensional Semiconductor for Optoelectronic and Thermoelectric ApplicationsRb2Te的综合研究：一种有前景的用于光电器件和热电器件应用的二维半导体
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-13
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deleteAdadi, El-m'feddal; Haman, Zakaryae; Kibbou, Moussa; Aznague, Lahcen; Essaoudi, Ismail; Ainane, Abdelmajid
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Unveiling Distinct Quantum Mechanical Pathways for Enhanced Formaldehyde Sensing in SnO2: Orbital Hybridization via PdO Doping Versus Defect Engineering via ZrO2 Doping揭示SnO2中增强甲醛传感的不同量子力学途径：通过PdO掺杂的轨道杂化与通过ZrO2掺杂的缺陷工程
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delete2026-05-13
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deleteChen, Meizhu; Lu, Xinyi; Yang, Chunwei; Liu, He; Li, Jinying
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Ab Initio and DFT Study of the Electronic Structure and Magnetic Properties of Manganese Complexes With Two Non-Innocent Dioxolene Ligands基于从头算和DFT方法对含两个非惰性二氧杂戊烯配体的锰配合物的电子结构与磁性的研究
deleteInternational Journal of Quantum Chemistry
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delete2026-05-13
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deleteDmitriev, Alexey A.
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AC Nuclear Stark Effect in Hydrogen-Like Carbon Ion via Super-Intense Laser类氢碳离子中通过超强激光产生的AC核电 stark效应
deleteInternational Journal of Quantum Chemistry
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delete2026-05-12
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deleteMirza, Ali Raza; Abbas, Rizwan; Ali, Shahzad Akhtar
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Shannon and Rényi Entropies of Molecular Densities Under Atomic Partitioning: Insights Into Extensity and an Incomplete Description of Electron Correlation原子划分下分子密度的香农熵和瑞尼熵：关于广延性及电子相关的不完整描述的见解
deleteInternational Journal of Quantum Chemistry
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delete2026-05-08
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deleteRodrigues, Diogo J. L.; Francisco, Evelio; Martin Pendas, Angel
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Investigation of the Structural, Mechanical, Electronic, Optical, Dynamic, and Thermodynamic Characteristics of XMgH3 (X = K, Rb, Cs) for Potential Use in Hydrogen Storage Applications研究XMgH3（X = K, Rb, Cs）的结构、力学、电子、光学、动态和热力学特性及其在氢储存应用中的潜力
deleteInternational Journal of Quantum Chemistry
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delete2026-05-06
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deleteFan, Qiang; Hou, Haijun; Yang, Jianhui
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A Density Functional Study of the Electronic Structure and Bonding in Carbon-Doped Boron Clusters C2Bn (n=2-12)碳掺杂硼团簇C2Bn（n=2-12）的电子结构与成键的密度泛函研究
deleteInternational Journal of Quantum Chemistry
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delete2026-05-04
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deleteWang, Jun Li; Hu, Yan Fei; Qin, Han Zhe; Zhou, De Hui; Tan, Zhi Wei; Xiang, Guo Liang; Liu, Yu Tong
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Size Effects on Aromaticity in Cyclo[n]Carbons: From Global π Delocalization to the Evolution of Double-π (Anti)aromaticity环[n]碳体系中的尺寸效应对芳香性的影响：从全局π共轭到双π(反)芳香性的演变
deleteInternational Journal of Quantum Chemistry
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delete2026-05-03
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deleteSun, Lichun; Zuo, Guihong; Sun, Mengtao; Zheng, Youjin
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Comment on "Role of Molecular Descriptors in Quantitative Structure-Property Relationship Analysis of Kidney Cancer Therapeutics"对“分子描述符在肾癌治疗药物定量构效关系分析中的作用”的评论
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-02
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deleteMondal, Sourav; Das, Kinkar Chandra
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