厦门大学学者库

学者信息

PAVLO OLEKSANDROVYCH DRAL

化学化工学院

归档
2024
2023
2022
2021
2020
合作者

已发表成果：

WOK 论文 40 篇;其它论文 1 篇;图书及章节 2 本;

  • Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine

    arXiv,,2024-03-17.
    Ge, Fuchun (1); Wang, Ran (1); Qu, Chen (2); Zheng, Peikun (1, 3); Nandi, Apurba (4, 5); Conte, Ric...
    EI:20240131115   10.48550/arXiv.2403.11216
    收录情况：EI

  • Modern semiempirical electronic structure methods

    JOURNAL OF CHEMICAL PHYSICS,0021-9606,2024-01-28.
    Dral, Pavlo O.; Hourahine, Ben; Grimme, Stefan
    WOS:001149434400008   EI:20240515461738   10.1063/5.0196138
    收录情况：SCIE、EI

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

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION,1549-9618,2024-01-25.
    Dral, Pavlo O.; Ge, Fuchun; Hou, Yi-Fan; Zheng, Peikun; Chen, Yuxinxin; Barbatti, Mario; Isayev, Ol...
    WOS:001158999800001   10.1021/acs.jctc.3c01203
    收录情况：SCIE

  • AI-enhanced on-the-fly simulation of nonlinear time-resolved spectra

    arXiv,,2024-01-14.
    Pios, Sebastian V. (1); Gelin, Maxim F. (2); Ullah, Arif (3); Dral, Pavlo O. (4); Chen, Lipeng (2)
    EI:20240045816   10.48550/arXiv.2401.07399
    收录情况：EI

  • MLQD: A package for machine learning-based quantum dissipative dynamics

    Computer Physics Communications,0010-4655,2024-01.
    Ullah, Arif; Dral, Pavlo O.
    WOS:001097563300001   EI:20234114859415   10.1016/j.cpc.2023.108940
    收录情况：SCIE、EI

  • Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

    Journal of Physical Chemistry Letters,1948-7185,2024.
    Pios, Sebastian V.; Gelin, Maxim F.; Ullah, Arif; Dral, Pavlo O.; Chen, Lipeng
    WOS:001174466200001   EI:20240915654539   10.1021/acs.jpclett.4c00107
    收录情况：SCIE、EI

  • AI in computational chemistry through the lens of a decade-long journey

    Chemical Communications,1359-7345,2024.
    Dral, Pavlo O.
    WOS:001179160500001   EI:20241115734902   10.1039/d4cc00010b
    收录情况：SCIE、EI

  • MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows

    arXiv,,2023-10-30.
    Dral, Pavlo O. (1, 2); Ge, Fuchun (1, 2); Hou, Yi-Fan (1, 2); Zheng, Peikun (1, 2); Chen, Yuxinxin ...
    EI:20230413385   10.48550/arXiv.2310.20155
    收录情况：EI

  • Energy-conserving molecular dynamics is not energy conserving

    arXiv,,2023-08-22.
    Zhang, Lina (1); Hou, Yi-Fan (1); Ge, Fuchun (1); Dral, Pavlo O. (1)
    EI:20230315839   10.48550/arXiv.2308.11305
    收录情况：EI

  • Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

    JOURNAL OF PHYSICAL CHEMISTRY LETTERS,1948-7185,2023-08-22.
    Ge, Fuchun; Zhang, Lina; Hou, Yi-Fan; Chen, Yuxinxin; Ullah, Arif; Dral, Pavlo O.
    WOS:001052743800001   EI:20233714702949   10.1021/acs.jpclett.3c01592
    收录情况：SCIE、EI

  • Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

    arXiv,,2023-08-22.
    Ge, Fuchun (1); Zhang, Lina (1); Hou, Yi-Fan (1); Chen, Yuxinxin (1); Ullah, Arif (2); Dral, Pavlo ...
    EI:20230307432   10.48550/arXiv.2308.11311
    收录情况：EI

  • Energy-conserving molecular dynamics is not energy conserving

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS,1463-9076,2023-08-14.
    Zhang, Lina; Hou, Yi-Fan; Ge, Fuchun; Dral, Pavlo O.
    WOS:001059862200001   10.1039/d3cp03515
    收录情况：SCIE

  • Themed collection on Insightful Machine Learning for Physical Chemistry

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS,1463-9076,2023-07-13.
    Clark, Aurora E.; Dral, Pavlo O.; Tamblyn, Isaac; Isayev, Olexandr
    WOS:001030282900001   EI:20233114471199   10.1039/d3cp90129g
    收录情况：SCIE、EI

  • Photo-Driven Aerobic Methane Nitration

    INORGANIC CHEMISTRY,0020-1669,2023-06-21.
    He, Xuefeng; Zhang, Lina; Chen, Jiawei; Liu, Huichong; Su, Yuming; Li, Han; Cao, Yonghua; Dral, Pav...
    WOS:001016686600001   EI:20232814386269   10.1021/acs.inorgchem.3c01210
    收录情况：SCIE、EI

  • MLQD: A package for machine learning-based quantum dissipative dynamics

    arXiv,,2023-02-28.
    Ullah, Arif (1); Dral, Pavlo O. (1)
    EI:20230082460   10.48550/arXiv.2303.01264
    收录情况：EI

  • Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

    Journal of Chemical Physics,0021-9606,2023-02-21.
    Chen, Yuxinxin; Ou, Yanchi; Zheng, Peikun; Huang, Yaohuang; Ge, Fuchun; Dral, Pavlo O.
    WOS:000933631400009   EI:20230913640326   10.1063/5.0137101
    收录情况：SCIE、EI

  • QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

    arXiv,,2023-01-28.
    Ullah, Arif (1); Herrera Rodríguez, Luis E. (2); Dral, Pavlo O. (1); Kananenka, Alexei A. (2)
    EI:20230037220   10.48550/arXiv.2301.12096
    收录情况：EI

  • Interpretable Machine Learning of Two-Photon Absorption

    ADVANCED SCIENCE,,2023-01.
    Su, Yuming; Dai, Yiheng; Zeng, Yifan; Wei, Caiyun; Chen, Yangtao; Ge, Fuchun; Zheng, Peikun; Zhou, ...
    WOS:000915415500001   EI:20230513468577   10.1002/advs.202204902
    收录情况：SCIE、EI

  • Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper-Free Click Chemistry

    Chemistry - A European Journal,0947-6539,2023.
    Schaub, Tobias A.; Zieleniewska, Anna; Kaur, Ramandeep; Minameyer, Martin; Yang, Wudi; Schuesslbaue...
    WOS:000976981700001   EI:20231814027159   10.1002/chem.202300668
    收录情况：SCIE、EI

  • QD3SET-1: a database with quantum dissipative dynamics datasets

    Frontiers in Physics,2296-424X,2023.
    Ullah, Arif; Rodriguez, Luis Herrera E.; Dral, Pavlo O.; Kananenka, Alexei A.
    WOS:001052117000001   EI:20233414609147   10.3389/fphy.2023.1223973
    收录情况：SCIE、EI

  • Energy-conserving molecular dynamics is not energy conserving

    Physical Chemistry Chemical Physics,1463-9076,2023.
    Zhang, Lina; Hou, Yi-Fan; Ge, Fuchun; Dral, Pavlo O.
    WOS:001063612200001   EI:20233714707071   10.1039/d3cp03515h
    收录情况：SCIE、EI

  • Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow

    arXiv,,2022-11-25.
    Bosia, Francesco (1); Zheng, Peikun (2); Vaucher, Alain (1); Weymuth, Thomas (1); Dral, Pavlo O. (2...
    EI:20220445711   10.48550/arXiv.2211.14392
    收录情况：EI

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

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION,1549-9618,2022-11-08.
    Barbatti, Mario; Bondanza, Mattia; Crespo-Otero, Rachel; Demoulin, Baptiste; Dral, Pavlo O.; Granuc...
    WOS:000883681300001   10.1021/acs.jctc.2c00804
    收录情况：SCIE

  • One-Shot Trajectory Learning of Open Quantum Systems Dynamics

    JOURNAL OF PHYSICAL CHEMISTRY LETTERS,1948-7185,2022-07-07.
    Ullah, Arif; Dral, Pavlo O.
    WOS:000827467800001   EI:20223212532071   10.1021/acs.jpclett.2c01242
    收录情况：SCIE、EI

  • A comparative study of different machine learning methods for dissipative quantum dynamics

    arXiv,,2022-07-05.
    Herrera Rodríguez, Luis E. (1, 2); Ullah, Arif (3); Rueda Espinosa, Kennet J. (1, 2); Dral, Pavlo O...
    EI:20220288155   10.48550/arXiv.2207.02417
    收录情况：EI

  • Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage

    JOURNAL OF PHYSICAL CHEMISTRY C,1932-7447,2022-07.
    de Rezende, Armando; Malmali, Mahdi; Dral, Pavlo O.; Lischka, Hans; Tunega, Daniel; Aquino, Adelia ...
    WOS:000831509400001   EI:20223412623268   10.1021/acs.jpcc.2c02586
    收录情况：SCIE、EI

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

    NATURE COMMUNICATIONS,,2022-04-11.
    Ullah, Arif; Dral, Pavlo O.
    WOS:000781259700008   10.1038/s41467-022-29621-w
    收录情况：SCIE

  • VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

    SCIENTIFIC DATA,,2022-03-11.
    Zhang, Lina; Zhang, Shuang; Owens, Alec; Yurchenko, Sergei N.; Dral, Pavlo O.
    WOS:000767813100009   10.1038/s41597-022-01185-w
    收录情况：SCIE

  • Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

    Journal of Physical Chemistry Letters,1948-7185,2022.
    Zheng, Peikun; Yang, Wudi; Wu, Wei; Isayev, Olexandr; Dral, Pavlo O.
    WOS:000793694400021   EI:20221812045852   10.1021/acs.jpclett.2c00734
    收录情况：SCIE、EI

  • Artificial intelligence-enhanced quantum chemical method with broad applicability

    NATURE COMMUNICATIONS,,2021-12-02.
    Zheng, Peikun; Zubatyuk, Roman; Wu, Wei; Isayev, Olexandr; Dral, Pavlo O.
    WOS:000727618000005   10.1038/s41467-021-27340-2
    收录情况：SCIE

  • Choosing the right molecular machine learning potential

    Chemical Science,2041-6520,2021-11-21.
    Pinheiro, Max, Jr.; Ge, Fuchun; Ferre, Nicolas; Dral, Pavlo O.; Barbatti, Mario
    WOS:000698748000001   EI:20214611162094   10.1039/d1sc03564a
    收录情况：SCIE、EI

  • Speeding up quantum dissipative dynamics of open systems with kernel methods

    New Journal of Physics,1367-2630,2021-11.
    Ullah, Arif; Dral, Pavlo O.
    WOS:000716733700001   EI:20214811229913   10.1088/1367-2630/ac3261
    收录情况：SCIE、EI

  • MLatom 2: An Integrative Platform for Atomistic Machine Learning

    TOPICS IN CURRENT CHEMISTRY,2365-0869,2021-08.
    Dral, Pavlo O.; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max, Jr.; Huang, Jianxing; Barbatt...
    WOS:000659201700002   10.1007/s41061-021-00339-5
    收录情况：SCIE

  • Molecular excited states through a machine learning lens

    NATURE REVIEWS CHEMISTRY,,2021-06.
    Dral, Pavlo O.; Barbatti, Mario
    WOS:000652426900001   10.1038/s41570-021-00278-1
    收录情况：SCIE

  • Machine Learning for Absorption Cross Sections

    Journal of Physical Chemistry A,1089-5639,2020-09-03.
    Xue, Bao-Xin; Barbatti, Mario; Dral, Pavlo O.
    WOS:000569371100021   EI:20204209359857   10.1021/acs.jpca.0c05310
    收录情况：SCIE、EI

  • Hierarchical machine learning of potential energy surfaces

    JOURNAL OF CHEMICAL PHYSICS,0021-9606,2020-05-29.
    Dral, Pavlo O.; Owens, Alec; Dral, Alexey; Csanyi, Gabor
    WOS:000537898900006   10.1063/5.0006498
    收录情况：SCIE

  • Quantum chemistry assisted by machine learning

    CHEMICAL PHYSICS AND QUANTUM CHEMISTRY,0065-3276,2020.
    Dral, Pavlo O.
    WOS:000608840200011   10.1016/bs.aiq.2020.05.002
    收录情况：SCIE、CPCI-S

  • Quantum Chemistry in the Age of Machine Learning

    Journal of Physical Chemistry Letters,1948-7185,2020.
    Dral, Pavlo O.
    WOS:000526339000051   EI:20201208314977   10.1021/acs.jpclett.9b03664
    收录情况：SCIE、EI

  • A Spherically Shielded Triphenylamine and Its Persistent Radical Cation

    CHEMISTRY-A EUROPEAN JOURNAL,0947-6539,2020.
    Schaub, Tobias A.; Mekelburg, Theresa; Dral, Pavlo O.; Miehlich, Matthias; Hampel, Frank; Meyer, Ka...
    WOS:000514688800001   EI:20200908243104   10.1002/chem.202000355
    收录情况：SCIE、EI

  • The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,1433-7851,2020.
    Krug, M; Wagner, M; Schaub, TA; Zhang, WS; Schusslbauer, CM; Ascherl, JDR; Munich, PW; Schroder, RR...
    WOS:000546415800001   EI:20202808925171   10.1002/anie.202003504
    收录情况：SCIE、EI

  • 5,7,12,14-Tetraphenyl-Substituted 6,13-Diazapentacenes as Versatile Organic Semiconductors: Characterization in Field Effect Transistors

    Organic Materials,,2020.
    Miriam Hauschild(1,2);Michal Borkowski(3);Pavlo O. Dral(4);Tomasz Marszalek(3,5);Frank Hampel(6);Gaozhan Xie(1);Jan Freudenberg(1);Uwe H. F. Bunz(1);Milan Kivala(1,2)

  • Chapter 3 Pages 67-92, Chapter 8 Pages 183-204, Chapter 9 Pages 205-232,Chapter 13 Pages 295-312,Chapter 15 Pages 329-353,Chapter 20 Pages 467-488,Chapter 21 Pages 491-507,Chapter 24 Pages 559-575//Pavlo O. Dral.Quantum Chemistry in the Age of Machine Learning. (专著). Elsevier, 2022-09-23.

  • Chapter 11, Pages 291-324//Kenneth Ruud, Erkki J. Brändas.Quantum chemistry assisted by machine learning. (专著). Elsevier, 2020.