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Journal of Computational Chemistry 封面图

Journal of Computational Chemistry

IF4.8
论文数7217
被引数61353
期刊论文 7217
发表时间
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Representation, Transferability, and Trustworthy Uncertainty in Machine-Learning Prediction of the HOMO–LUMO Gap of Transition-Metal Complexes机器学习预测过渡金属配合物HOMO–LUMO能隙中的表示、可迁移性和可信不确定性
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
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PREAI
deleteAli A. Khairbek; Abdullah Yahya Abdullah Alzahrani; Sana Ben Moussa; Pooventhiran Thangaiyan; Renjith Thomas
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Machine-Learning Surrogate Modeling of DFT-Calculated Binding Energies for Ionic Liquid Ion-Pairs机器学习代理模型对离子液体离子对DFT计算结合能的建模
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
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deleteAbu Taqui Md Tahsin; Paul Trusov; Rafid Bendimerad; Elaine Petro
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Improved GAFF Force Field for Fused Ring Non-Fullerene Acceptors With 1,1-Dicyanomethylene-3-Indanone Based End Groups基于1,1-二氰基亚甲基-3- indenone端基的杂环非富勒烯受体的改进GAFF力场
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
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deleteOAAI
deleteKonstantinos Kordos; Dimitrios G. Papageorgiou
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Molecular-Environment Feedback Improves Superposition-of-Atomic-Potential SCF Guesses分子环境反馈改进原子势叠加的SCF猜测
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-03
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PREAI
deleteYukun Han; Yuhang Deng; Qinyu Zhang; Ruike Yang
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Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best?模拟基质隔离实验的红外光谱：什么方法效果最佳？
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-03
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deleteMatthew H. V. Graneri; Dino Spagnoli; Duncan A. Wild; Allan J. McKinley
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Thermodynamic Mapping of C5-Substituent Autoxidation Pathways in 1,5-Dimethylcytosine: A Quantum Chemical Study1,5-二甲基胞嘧啶中C5取代基自氧化路径的热力学映射：一项量子化学研究
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-01
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deleteVasilii Korotenko; Hendrik Zipse
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Charge-Derived Polarization Fingerprints from Charge-Aware Molecular Dynamics: A Descriptor Framework for 源自电荷感知分子动力学的电荷衍生极化指纹：一种BaTiO₃描述符框架
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IF4.8
delete2026-10-01
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deleteJunais Habeeb Mokkath
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CAML-RNA: Commutative Algebra Machine Learning for RNA–Ligand Binding Affinity PredictionCAML-RNA：用于RNA–配体结合亲和力预测的交换代数机器学习
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-01
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PREAI
deleteStalin Arulsamy; Yashwanth Krishna; Rajesh Kumar; Vanktesh Kumar
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PyOrbb —Automated Analyses of Orbital‐Interaction MechanismsPyOrbb — 轨道相互作用机制自动分析
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-30
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deleteYuman Hordijk; Steven E. Beutick; Xiaobo Sun; Laurens Groot; Tori Gijzen; Jordi Poater; Trevor A. Hamlin; F. Matthias Bickelhaupt; Célia Fonseca Guerra
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Linearly Expanded Azulenes in the , , and States: A Unified View of Electronic Structure and Aromaticity线性扩展的蓝烃在S₀、T₁和Qu₁态：电子结构与芳香性的统一视角
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-29
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deletePallavi Sarkar; Itay Almog; Renana Gershoni-Poranne
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Application of the String Method to Determine the Ambimodal Nature of Transition States in Bifurcation Reactions应用弦方法确定分叉反应中过渡态的双模态性质
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-29
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deleteKeita Yamaki; Hayato Yamada; Daichi Okamoto; Shoto Nakagawa; Toshiyuki Takayanagi
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Hybrid QM/QM Study of Electronic d–d Spectra of Trivalent Transition Metal Oxides混合QM/QM方法研究三价过渡金属氧化物的电子d–d光谱
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-27
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deleteIlya Popov; Andrei L. Tchougréeff; Elena Besley
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Effect of Al Location and Ga Species in ZSM-5 on Adsorption of Soluble CokeZSM-5中Al位置和Ga物种对可溶性积碳吸附的影响
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-25
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deleteJinping Liu; Hongyan Liu; Lixia Ling; Caiping Ma; Riguang Zhang; Yang Zhang; Maohong Fan; Baojun Wang
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In Silico Design of Amino Acid-Functionalized Materials for the Capture of Neonicotinoids基于计算机的氨基酸功能化材料设计用于新烟碱类杀虫剂的捕获
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-22
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deleteJoana R. C. Santos; Paulo E. Abreu; Jorge M. C. Marques
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Partial Atomic Charges, Dipole Moments and Electrostatic Potentials部分原子电荷、偶极矩和静电势
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IF4.8
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deleteJorge Vega Martín; Daniel G. Trabada; Diego Soler-Polo; C. Roldán-Piñero; Jesús I. Mendieta-Moreno; José Ortega
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Time-Dependent Voronoi Analysis of Amino Acid Side-Chain Packing in Simulations模拟中氨基酸侧链堆积的时间依赖性Voronoi分析
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IF4.8
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deleteSofiya B. Bettencourt; Wonmuk Hwang
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Optimized M-SHAKE Constraint Implementations for GPU-Accelerated Molecular Dynamics: Balancing Precision and Performance Across Architectures针对GPU加速分子动力学中M-SHAKE约束的优化实现：跨架构的精度与性能平衡
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-18
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deleteJaewoon Jung; Diego Ugarte La Torre; Chigusa Kobayashi; Katsuhisa Ozaki; Yuji Sugita
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Polarizability of 79 Monatomic Cations In Vacuo: Periodic Trends and Correlations With Other Ion-Specific Properties79种单原子阳离子在真空中的可极化性：周期性趋势及其与其他离子特异性性质的相关性
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-18
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deleteWojciech Tomaszewski; Kajetan Nocuń; Tadeusz Hofman
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Breaking the Ceiling of Boron-Boron Bonds: Understanding and Fine-Tuning Basicity in Diborane(4) Complexes打破硼-硼键的极限：理解和精细调控二硼烷(4)配合物的碱性
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-15
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deleteManuel Yáñez; Otilia Mó; M. Merced Montero-Campillo; Ibon Alkorta
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A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules一种基于图的机器学习框架，用于为新分子分配经验相互作用参数
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-15
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deleteYao Fu; Martin Stroet; Megan L. O'Mara
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