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 47 篇;其它论文 1 篇;图书及章节 2 本;

  • 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

  • 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.