People

Please write directly to Dr. Pavlo Dral (dral@xmu.edu.cn), if you want to apply for a master, PhD or post-doc position.

Group Leader

Dr. Pavlo O. Dral, Associate Professor

Assistant Dean in international admissions matters, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University

Room B307, Zengchengkui Building, 182 Daxue Road, Siming District, Xiamen 361005, China

dr-dral.com | dral@xmu.edu.cn

Telephone: +86 592 2189445

Founder of MLatom – a package for atomistic machine learning simulations

Member of:

• State Key Laboratory of Physical Chemistry of Solid Surfaces (PCOSS)
• Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry (FTCC)

More about Pavlo | Publication list

Postdocs

Education

Publications

ORCID: orcid.org/0000-0003-1702-3463

1. Arif Ullah*, Pavlo O. Dral*, One-shot trajectory learning of open quantum systems dynamics, J. Phys. Chem. Lett. 2022, 13, 6037–6041. DOI: https://doi.org/10.1021/acs.jpclett.2c01242
   Preprint on arXiv: https://doi.org/10.48550/arXiv.2204.12661.
2. Fuchun Ge, Lina Zhang, Arif Ullah, Pavlo O. Dral*, Four-dimensional spacetime atomistic artificial intelligence models, 2022, (submitted)
   Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2022-qf75v.
3. Arif Ullah*, Pavlo O. Dral*, Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics, Nat. Commun. 2022, 13, 1930. DOI: 10.1038/s41467-022-29621-w. (blog post)
   Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2021-d2ksx.
4. Arif Ullah*, Pavlo O. Dral*. Speeding up quantum dissipative dynamics of open systems with kernel methods, New J. Phys., 2021, 23, 113019. DOI: 10.1088/1367-2630/ac3261. Preprint on ChemRxiv: http://doi.org/10.33774/chemrxiv-2021-fgnrk.
5. Arif Ullah, Lu Han, Yun-An Yan, Xiao Zheng, YiJing Yan, and Vladimir Chernyak, Stochastic equation of motion approach to fermionic dissipative dynamics. II. Numerical implementation, J. Chem. Phys. 2020, 152, 204106. DOI: 10.1063/1.5142166
6. Lu Han, Arif Ullah, Yun-An Yan, Xiao Zheng, YiJing Yan, and Vladimir Chernyak , Stochastic equation of motion approach to fermionic dissipative dynamics. I. Formalism, J. Chem. Phys. 2020, 152, 204105. DOI: 10.1063/1.5142164
7. Hong Gong, Arif Ullah, LvZhou Ye, Xiao Zheng, and YiJing Yan , Quantum entanglement of parallel-coupled double quantum dots: A theoretical study using the hierarchical equations of motion approach, Chinese J. Chem. Phys. 2018, 31, 510-516. DOI: 10.1063/1674-0068/31/CJCP1806138
8. Arif Ullah, Majid Khan, M. Kamran, R. Khan, and Zhengmao Sheng. Monte-Carlo Simulation of a Stochastic Differential Equation. Plasma Sci. Technol. 2017, 19, 125001. DOI: 10.1088/2058-6272/aa8f3f

PhD Students

Education

Publications

ORCID: orcid.org/0000-0002-4202-1067

1. Lina Zhang, Shuang Zhang, Alec Owens*, Sergei N. Yurchenko, Pavlo O. Dral*, VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces, Sci. Data, 2022, 9, 84. DOI: 10.1038/s41597-022-01185-w. (blog post)
2. Mingxing Ren, Lina Zhang, Yang Jiao, Zhenhua Chen,* Wei Wu, Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer. J. Chem. Theory Comput. 2021, XX, XXX–XXX. DOI: 10.1021/acs.jctc.1c00603
3. Changwei Wang,* Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik,* Yirong Mo,* Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? J. Comput. Chem. 2018, 39, 481–487. DOI: 10.1002/jcc.25068

Education

Publications

ORCID: orcid.org/0000-0002-0112-5193

1. Max Pinheiro Jr*, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral*, Mario Barbatti*. Choosing the right molecular machine learning potential. Chem. Sci., 2021, 12, 14396–14413. DOI: 10.1039/D1SC03564A. (blog post | tutorial) Preprint on ChemRxiv: https://doi.org/10.33774/chemrxiv-2021-txl5t.
2. Pavlo O. Dral*, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. (blog post)
3. Rong Yuan, Fuchun Ge, Yong Liang, Yang Zhou, Limin Yang, Qiuquan Wang*, Viruslike Element-Tagged Nanoparticle Inductively Coupled Plasma Mass Spectrometry Signal Multiplier: Membrane Biomarker Mediated Cell Counting. Anal. Chem. 2019, 91, 4948–4952. DOI: 10.1021/acs.analchem.9b00749

From 2017	PhD
2013–2017	Bachelor of Science in chemistry China University of Petroleum (East China)

Publications

ORCID: orcid.org/0000-0001-6853-5632

1. Jian Peng, Bili Chen, Zhichang Wang, Jing Guo, Binghui Wu, Shuqiang Hao, Qinghua Zhang, Lin Gu, Qin Zhou, Zhi Liu, Shuqin Hong, Sifan You, Ang Fu, Zaifa Shi, Hao Xie, Duanyun Cao, Chang-Jian Lin, Gang Fu, Lan-Sun Zheng, Ying Jiang, Nanfeng Zheng, Surface coordination layer passivates oxidation of copper, Nature 2020, 586, 390–394. DOI: 10.1038/s41586-020-2783-x.

Master Students

Education

From 2019	Master of Science in physical chemistry Thesis: Quantum chemical and machine learning investigation of excited-state properties of organic molecules
2015–2019	Bachelor of Science in chemistry Fuzhou University Thesis: The perovskite solar cells based on mesoporous TiO2

Publications

ORCID: orcid.org/0000-0003-1803-3786

1. Pavlo O. Dral*, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. (blog post)
2. Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.
   Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191.

Education

From 2020	Master of Science in physical chemistry
2015–2020	Bachelor of Science in chemistry Fujian Normal University Thesis: Synthesis of a series of waterborne polyurethane of different graphene/ nickel complex content by in-situ polymerization

Publications

ORCID: orcid.org/0000-0002-1422-7295

1. Lina Zhang, Shuang Zhang, Alec Owens*, Sergei N. Yurchenko, Pavlo O. Dral*, VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces, Sci. Data, 2022, 9, 84. DOI: 10.1038/s41597-022-01185-w. (blog post)

Education

From 2020	Professional Master in Materials and Chemical Engineering
2015–2019	Bachelor of Science in Applied Chemistry Nanyang Normal University Thesis: Diaphragm-free Double-Cell Electrolyzed Water System Based on MoSe2-NixSey Cathode Material

Education

From 2021	Master of Science in physical chemistry
2017–2021	Bachelor of Science in chemistry Shaanxi Normal University Thesis: Study on Preparation and Properties of Biomedical Titanium Alloy Surface Gel Skin

Education

From 2021	Master of Science in physical chemistry
2017–2021	Bachelor of Science in chemistry Shandong Normal University Thesis：Theoretical Study on Nickel、Manganese Synergistically Catalyzed Hydrocarboxylations of Olefins with CO2

Undergraduate Students

Group photos