日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Correction to "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See"

对“密度泛函理论中的非共价相互作用：我们看不到的所有电荷密度”一文的更正

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.6c05929
Khabibrakhmanov, Almaz; Gori, Matteo; Müller, Carolin; Tkatchenko, Alexandre
发表日期：2026
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Accurate density functional theory for noncovalent interactions in charged systems

带电体系中非共价相互作用的精确密度泛函理论

期刊:Science Advances
影响因子:12.5
doi:10.1126/sciadv.adz8521
Zhao, Heng; Lőrincz, Balázs D; Henkes, Tobias; Berta, Dénes; Nagy, Péter R; Tkatchenko, Alexandre; Vuckovic, Stefan
发表日期：2026
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Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction

评估量子力学描述符在物理化学和生物学性质预测中的性能

期刊:Digital Discovery
影响因子:5.6
doi:10.1039/d5dd00411j
Hinostroza Caldas, Alejandra; Kokorin, Artem; Tkatchenko, Alexandre; Medrano Sandonas, Leonardo
发表日期：2026
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Non-local interactions determine local structure and lithium diffusion in solid electrolytes

非局部相互作用决定固体电解质中的局部结构和锂扩散。

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-025-56662-8
Banerjee, Swastika; Tkatchenko, Alexandre
发表日期：2025
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Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

将量子力学基准精度扩展到生物配体口袋相互作用

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-025-63587-9
Puleva, Mirela; Medrano Sandonas, Leonardo; Lőrincz, Balázs D; Charry, Jorge; Rogers, David M; Nagy, Péter R; Tkatchenko, Alexandre
发表日期：2025
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Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See

密度泛函理论中的非共价相互作用：我们看不见的电荷密度

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.5c13706
Khabibrakhmanov, Almaz; Gori, Matteo; Müller, Carolin; Tkatchenko, Alexandre
发表日期：2025
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Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

利用预训练神经网络和通用成对力场进行分子模拟

期刊:Journal of the American Chemical Society
影响因子:15.6
doi:10.1021/jacs.5c09558
Kabylda, Adil; Frank, J Thorben; Suárez-Dou, Sergio; Khabibrakhmanov, Almaz; Medrano Sandonas, Leonardo; Unke, Oliver T; Chmiela, Stefan; Müller, Klaus-Robert; Tkatchenko, Alexandre
发表日期：2025
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Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023

碰撞测试机器学习力场在分子、材料和界面中的应用：TEA 2023挑战赛中的分子动力学

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d4sc06530a
Poltavsky, Igor; Puleva, Mirela; Charkin-Gorbulin, Anton; Fonseca, Grégory; Batatia, Ilyes; Browning, Nicholas J; Chmiela, Stefan; Cui, Mengnan; Frank, J Thorben; Heinen, Stefan; Huang, Bing; Käser, Silvan; Kabylda, Adil; Khan, Danish; Müller, Carolin; Price, Alastair J A; Riedmiller, Kai; Töpfer, Kai; Ko, Tsz Wai; Meuwly, Markus; Rupp, Matthias; Csányi, Gábor; Anatole von Lilienfeld, O; Margraf, Johannes T; Müller, Klaus-Robert; Tkatchenko, Alexandre
发表日期：2025
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Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023

分子、材料和界面的碰撞测试机器学习力场：TEA Challenge 2023 中的模型分析

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d4sc06529h
Poltavsky, Igor; Charkin-Gorbulin, Anton; Puleva, Mirela; Fonseca, Grégory; Batatia, Ilyes; Browning, Nicholas J; Chmiela, Stefan; Cui, Mengnan; Frank, J Thorben; Heinen, Stefan; Huang, Bing; Käser, Silvan; Kabylda, Adil; Khan, Danish; Müller, Carolin; Price, Alastair J A; Riedmiller, Kai; Töpfer, Kai; Ko, Tsz Wai; Meuwly, Markus; Rupp, Matthias; Csányi, Gábor; von Lilienfeld, O Anatole; Margraf, Johannes T; Müller, Klaus-Robert; Tkatchenko, Alexandre
发表日期：2025
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Analyzing Atomic Interactions in Molecules as Learned by Neural Networks

利用神经网络学习分析分子中的原子相互作用

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.4c01424
Esders, Malte; Schnake, Thomas; Lederer, Jonas; Kabylda, Adil; Montavon, Grégoire; Tkatchenko, Alexandre; Müller, Klaus-Robert
发表日期：2025
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