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International Journal of Quantum Chemistry cover

International Journal of Quantum Chemistry

IF2
Papers139
Citations9782
Journal Papers 140
Publication Date
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Study on Z-Scheme GaN/Hf2CO2 vdW Heterostructural Water Splitting Photocatalyst: First Principles Calculations
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 Insights
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
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
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
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
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
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 Reaction
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
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
deleteInternational Journal of Quantum Chemistry
IF2
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)
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 Applications
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
deleteInternational Journal of Quantum Chemistry
IF2
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
deleteInternational Journal of Quantum Chemistry
IF2
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
deleteInternational Journal of Quantum Chemistry
IF2
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
deleteInternational Journal of Quantum Chemistry
IF2
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
deleteInternational Journal of Quantum Chemistry
IF2
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)
deleteInternational Journal of Quantum Chemistry
IF2
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
deleteInternational Journal of Quantum Chemistry
IF2
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"
deleteInternational Journal of Quantum Chemistry
IF2
delete2026-05-02
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deleteMondal, Sourav; Das, Kinkar Chandra
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