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Pavlo O. Dral

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry

31H指数
244论文数
6.7K被引数
收录论文 56
发表时间
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Spiro-Confined Brønsted Acid Catalyst for Stereoselective Cationic Polymerization of Vinyl Ethers螺环限域的布朗斯特酸催化剂用于乙烯基醚的手性选择性阳离子聚合
errACS Catalysis
IF13.1
err2026-07-06
err0
PREAI
errYongji Hu; Yaohuang Huang; Ziwei Yang; Xi Yan; Yun Liao; Jianxu Chen; Pavlo O. Dral; Yuanming Li; Saihu Liao
err分享
err收藏
Architecture of Chinese chemical element names中国化学元素名称的构架
errChemTexts
IF5.7
err2026-06-27
err0
errOAAI
errStefan Gugler; Yiyang Cui; Pavlo O. Dral
err分享
err收藏
Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein–Ligand Binding Free Energy Calculations将机器学习原子间势能函数与MMPBSA相结合，用于精确的蛋白质-配体结合自由能计算
errThe Journal of Physical Chemistry B
IF2.9
err2026-05-04
err0
PREAI
errXue-Xin Wei; Yuxinxin Chen; Yuedong Yang; Mingyuan Xu; Pavlo O. Dral; Hongming Chen
err分享
err收藏
OMNI-P2x universal neural network potential for excited-state simulationsOMNI-P2x通用神经网络势用于激发态模拟
errNature Communications
IF15.7
err2026-04-07
err0
errOAAI
errMikołaj Martyka; Xin-Yu Tong; Joanna Jankowska; Pavlo O. Dral
err分享
err收藏
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group ElementsAIQM3：在七个主族元素上以半经验速度实现耦合簇精度
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-14
err0
PREAI
errYuxinxin Chen; Yi-Fan Hou; Roman Zubatyuk; Olexandr Isayev; Pavlo O. Dral
err分享
err收藏
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) 的光带电耦合
errAngewandte Chemie International Edition
IF16.9
err2026-02-04
err0
errOAAI
errJingru Zhuang; Quanhao Zhang; Chong Wang; Tao Yao; Cheuk Lok Cheng; Pavlo O. Dral; Oleksandr Savateev
err分享
err收藏
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-01
err1
PREAI
errMartinka, Jakub; Martyka, Mikolaj; Medhi, Biman; Pittner, Jiri; Dral, Pavlo O.
err分享
err收藏
Breaking the Scalability Barrier: Diversifiable Pd-Catalyzed Domino Reaction En Route to Dibenzo[b,d]azepines突破可扩展性障碍：通向二苯并[b,d]氮杂卓的多样化Pd催化的多米诺反应
errORGANIC LETTERS
IF5
err2025-12-01
err0
PREAI
errFan, Ruoqian; Huang, Yaohuang; Cai, Lingchao; Chen, Zhen; Dral, Pavlo O.; Fang, Weiwei
err分享
err收藏
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping DynamicsMELTS：最少切换表面跳跃动力学完全自动化的主动学习
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errBispo, Matheus de Oliveira; Souza Mattos, Rafael; Pinheiro, Max; Garain, Bidhan Chandra; Dral, Pavlo O.; Barbatti, Mario
err分享
err收藏
AIQM2: Organic Reaction Simulations Beyond DFTAIQM2: 有机反应模拟超越DFT
errChem. Sci.
IF7.4
err2025-08-07
err0
errOAAI
errYuxinxin Pavlo O. Chen; Pavlo O. Dral
err分享
err收藏
Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings交替供体-受体噻吩并二噻吩类化合物，其特征在于具有最多23个线性稠合环
errORGANIC LETTERS
IF5
err2025-03-27
err0
PREAI
errSong, Jian-Cheng; Tong, Xin-Yu; Guo, Jing-Jing; Qian, Bai-Yang; Lin, Jianbin; Dral, Pavlo O.
err分享
err收藏
Molecular quantum chemical data sets and databases for machine learning potentials用于机器学习潜力的分子量子化学数据集和数据库
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-11-19
err0
errOAAI
errUllah, Arif; Chen, Yuxinxin; Dral, Pavlo O.
err分享
err收藏
A simple approach to rotationally invariant machine learning of a vector quantity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-11-01
err0
PREAI
errMartinka, Jakub; Pederzoli, Marek; Barbatti, Mario; Dral, Pavlo O.; Pittner, Jiri
err分享
err收藏
The Best DFT Functional Is the Ensemble of Functionals
errADVANCED SCIENCE
IF14.1
err2024-10-25
err0
errOAAI
errRui, Yuting; Chen, Yuxinxin; Ivanova, Elena; Kumar, Vignesh Balaji; Smiga, Szymon; Grabowski, Ireneusz; Dral, Pavlo O.
err分享
err收藏
Surprising Dynamics Phenomena in the Diels-Alder Reaction of C60 Uncovered with AI
errJOURNAL OF ORGANIC CHEMISTRY
IF3.6
err2024-10-03
err0
PREAI
errHou, Yi-Fan; Zhang, Quanhao; Dral, Pavlo O.
err分享
err收藏
Physics-Informed Active Learning for Accelerating Quantum Chemical Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-12
err2
errOAAI
errHou, Yi-Fan; Zhang, Lina; Zhang, Quanhao; Ge, Fuchun; Dral, Pavlo O.
err分享
err收藏
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-05
err9
errOAAI
errZhang, Lina; Pios, Sebastian V.; Martyka, Mikolaj; Ge, Fuchun; Hou, Yi-Fan; Chen, Yuxinxin; Chen, Lipeng; Jankowska, Joanna; Barbatti, Mario; Dral, Pavlo O.
err分享
err收藏
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and WorkflowsMLatom 3: 用于机器学习增强的计算化学模拟和工作流程的平台
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-25
err20
errOAAI
errDral, Pavlo O.; Ge, Fuchun; Hou, Yi-Fan; Zheng, Peikun; Chen, Yuxinxin; Barbatti, Mario; Isayev, Olexandr; Wang, Cheng; Xue, Bao-Xin; Pinheiro Jr, Max; Su, Yuming; Dai, Yiheng; Chen, Yangtao; Zhang, Lina; Zhang, Shuang; Ullah, Arif; Zhang, Quanhao; Ou, Yanchi
err分享
err收藏
Modern semiempirical electronic structure methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-01-24
err3
errOAAI
errDral, Pavlo O.; Hourahine, Ben; Grimme, Stefan
err分享
err收藏
AI in computational chemistry through the lens of a decade-long journey通过十年之旅的镜头在计算化学中的AI
errCHEMICAL COMMUNICATIONS
IF4.2
err2024-01-01
err8
errOAAI
errDral, Pavlo O.
err分享
err收藏

研究方向

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