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

Photochemical N-dealkylation of Tertiary Amines Coupled With Photocharging of Poly(Heptazine Imides)

叔胺的光化学N-脱烷基化与聚（庚嗪酰亚胺）的光充电耦合

期刊:Angewandte Chemie-International Edition
影响因子:16.9
doi:10.1002/anie.202522677
Zhuang, Jingru; Zhang, Quanhao; Wang, Chong; Yao, Tao; Cheng, Cheuk Lok; Dral, Pavlo O; Savateev, Oleksandr
发表日期：2026
文献求助 收藏

Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients

无需梯度：基于机器学习的非绝热分子动力学传播，无需参考梯度

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d5sc09557c
Martyka, Mikołaj; Jankowska, Joanna; Lischka, Hans; Dral, Pavlo O
发表日期：2026
文献求助 收藏

AIQM2: organic reaction simulations beyond DFT

AIQM2：超越DFT的有机反应模拟

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d5sc02802g
Chen, Yuxinxin; Dral, Pavlo O
发表日期：2025
文献求助 收藏

Ultrafast Correlation Energy Estimator

超快相关能量估计器

期刊:Journal of Physical Chemistry A
影响因子:2.8
doi:10.1021/acs.jpca.5c04423
Witkowski, Mateusz; Śmiga, Szymon; Hirata, So; Dral, Pavlo O; Grabowski, Ireneusz
发表日期：2025
文献求助 收藏

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

利用高效稳健的主动学习，通过多态学习和间隙驱动动力学绘制分子电子态流形图

期刊:
影响因子:
doi:10.1038/s41524-025-01636-z
Martyka, Mikołaj; Zhang, Lina; Ge, Fuchun; Hou, Yi-Fan; Jankowska, Joanna; Barbatti, Mario; Dral, Pavlo O
发表日期：2025
文献求助 收藏

The Best DFT Functional Is the Ensemble of Functionals

最佳DFT泛函是泛函集合

期刊:Advanced Science
影响因子:14.1
doi:10.1002/advs.202408239
Rui, Yuting; Chen, Yuxinxin; Ivanova, Elena; Kumar, Vignesh Balaji; Śmiga, Szymon; Grabowski, Ireneusz; Dral, Pavlo O
发表日期：2024
文献求助 收藏

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

MLatom 3：一个用于机器学习增强型计算化学模拟和工作流程的平台

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c01203
Dral, Pavlo O; Ge, Fuchun; Hou, Yi-Fan; Zheng, Peikun; Chen, Yuxinxin; Barbatti, Mario; Isayev, Olexandr; Wang, Cheng; Xue, Bao-Xin; Pinheiro, Max Jr; Su, Yuming; Dai, Yiheng; Chen, Yangtao; Zhang, Lina; Zhang, Shuang; Ullah, Arif; Zhang, Quanhao; Ou, Yanchi
发表日期：2024
文献求助 收藏

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

利用基于人工智能的量子动力学预测光捕获复合物中激发能量转移的未来

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-022-29621-w
Ullah, Arif; Dral, Pavlo O
发表日期：2022
文献求助 收藏

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Newton-X平台：用于表面跳跃和核系综的新软件开发

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.2c00804
Barbatti, Mario; Bondanza, Mattia; Crespo-Otero, Rachel; Demoulin, Baptiste; Dral, Pavlo O; Granucci, Giovanni; Kossoski, Fábris; Lischka, Hans; Mennucci, Benedetta; Mukherjee, Saikat; Pederzoli, Marek; Persico, Maurizio; Pinheiro, Max Jr; Pittner, Jiří; Plasser, Felix; Sangiogo Gil, Eduarda; Stojanovic, Ljiljana
发表日期：2022
文献求助 收藏

Artificial intelligence-enhanced quantum chemical method with broad applicability

人工智能增强的量子化学方法具有广泛的适用性

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-021-27340-2
Zheng, Peikun; Zubatyuk, Roman; Wu, Wei; Isayev, Olexandr; Dral, Pavlo O
发表日期：2021
文献求助 收藏