ResearcherID: A-6089-2016

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Peer-reviewed Articles

26. Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel, Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation. J. Comput. Chem. 2018, accepted. DOI: 10.1002/jcc.25748.

25. Wen-Kai Chen, Xiang-Yang Liu, Weihai Fang, Pavlo O. Dral, Ganglong Cui, Deep Learning for Nonadiabatic Excited-State Dynamics. J. Phys. Chem. Lett. 2018, 9, 6702–6708. DOI: 10.1021/acs.jpclett.8b03026. (blog post)

24. Pavlo O. Dral*, Mario Barbatti, Walter Thiel, Nonadiabatic Excited-State Dynamics with Machine Learning. J. Phys. Chem. Lett. 2018, 9, 5660–5663. DOI: 10.1021/acs.jpclett.8b02469. (blog post)

23. Nico Fritsch, Christian R. Wick, Thomas Waidmann, Stephan Pflock, Pavlo O. Dral, Johannes Tucher, Christian Steiner, Tatyana E. Shubina, Sabine Maier, Timothy Clark, Nicolai Burzlaff, 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. Eur. J. Inorg. Chem. 2018, 54–61. DOI: 10.1002/ejic.201701246.

22. Pavlo O. Dral*, Alec Owens, Sergei N. Yurchenko, Walter Thiel, Structure-Based Sampling and Self-Correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels. J. Chem. Phys. 2017, 146, 244108. DOI: 10.1063/1.4989536. (blog post)
arXiv:1808.05806v1 [physics.chem-ph].

21. Pavlo O. Dral*, Timothy Clark, On the Feasibility of Reactions through the Fullerene Wall: A Theoretical Study of NHx@C60. Phys. Chem. Chem. Phys. 2017, 19, 17199–17209. DOI: 10.1039/C7CP02865B.

20. Bettina D. Gliemann, Volker Strauss, Jakob F. Hitzenberger, Pavlo O. Dral, Frank Hampel, Jean-Paul Gisselbrecht, Thomas Drewello, Walter Thiel, Dirk M. Guldi, Milan Kivala, Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chem. Eur. J. 2017, 23, 12353–12362. DOI: 10.1002/chem.201701625.

19. Tobias A. Schaub, Steffen M. Brülls, Pavlo O. Dral, Frank Hampel, Harald Maid, Milan Kivala, Organic Electron Acceptors Comprising a Dicyanomethylene-Bridged Acridophosphine Scaffold: The Impact of the Heteroatom. Chem. Eur. J. 2017, 23, 6988–6992. DOI: 10.1002/chem.201701412. (blog post)

18. Bettina D. Gliemann, Ana G. Petrovic, Eva M. Zolnhofer, Pavlo O. Dral, Frank Hampel, Georg Breitenbruch, Schulze Philipp, Vijay Raghavan, Karsten Meyer, Prasad L. Polavarapu, Nina Berova, Milan Kivala, Configurationally Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration. Chem. Asian J. 2017, 12, 31–35. DOI: 10.1002/asia.201601452. (blog post)

17. Jakob F. Hitzenberger, Pavlo O. Dral, Ute Meinhardt, Timothy Clark, Walter Thiel, Milan Kivala, Thomas Drewello, Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2017, 82, 204–211. DOI: 10.1002/cplu.201600416. (blog post)

Appeared as the front cover in ChemPlusChem (p. 161, DOI: 10.1002/cplu.201600597) with the associated cover profile (p. 163, DOI: 10.1002/cplu.201600596).

16. Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks, Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: An Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge. J. Comput. Aided Mol. Des. 2016, 30, 989–1006. DOI: 10.1007/s10822-016-9936-x. (blog post)

15. Ute Meinhardt, Fabian Lodermeyer, Tobias A. Schaub, Andreas Kunzmann, Pavlo O. Dral, Anna Chiara Sale, Frank Hampel, Dirk M. Guldi, Ruben D. Costa, Milan Kivala, N-Heterotriangulene Chromophores with 4-Pyridyl Anchors for Dye-Sensitized Solar Cells. RSC Adv. 2016, 6, 67372–67377. DOI: 10.1039/C6RA14799B. (blog post)

14. Pavlo O. Dral, Xin Wu, Lasse Spörkel, Axel Koslowski, Walter Thiel, Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. J. Chem. Theory Comput. 2016, 12, 1097–1120. DOI: 10.1021/acs.jctc.5b01047. (blog post)

13. Pavlo O. Dral, Xin Wu, Lasse Spörkel, Axel Koslowski, Wolfgang Weber, Rainer Steiger, Mirjam Scholten, Walter Thiel, Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. J. Chem. Theory Comput. 2016, 12, 1082–1096. DOI: 10.1021/acs.jctc.5b01046. (blog post)

12. Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld, Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. J. Chem. Theory Comput. 2015, 11, 2087–2096. DOI: 10.1021/acs.jctc.5b00099. (blog post 1 | blog post 2)
arXiv:1503.04987 [physics.chem-ph].

11. Pavlo O. Dral*, O. Anatole von Lilienfeld, Walter Thiel, Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. J. Chem. Theory Comput. 2015, 11, 2120–2125. DOI: 10.1021/acs.jctc.5b00141. (blog post)

10. Nico Fritsch, Christian R. Wick, Thomas Waidmann, Pavlo O. Dral, Johannes Tucher, Frank W. Heinemann, Tatyana E. Shubina, Timothy Clark, Nicolai Burzlaff, Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand. Inorg. Chem. 2014, 53, 12305–12314. DOI: 10.1021/ic501435a. (blog post)

9. Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld, Quantum Chemistry Structures and Properties of 134 Kilo Molecules. Sci. Data 2014, 1, 140022. DOI: 10.1038/sdata.2014.22. (blog post)
Data set download link: figshare.

8. Pavlo O. Dral*, The Unrestricted Local Properties: Application in Nanoelectronics and for Predicting Radicals Reactivity. J. Mol. Model. 2014, 20, 2134. DOI: 10.1007/s00894-014-2134-78. (blog post)

7. Hui Li, Christina Schubert, Pavlo O. Dral, Rubén Costa, Andrea La Rosa, Jürg Thüring, Shi-Xia Liu, Chenyi Yi, Salvatorre Filippone, Nazario Martin, Silvio Decurtins, Timothy Clark, Dirk M. Guldi, Probing Charge Transfer in Benzodifuran–C60 Dumbbell-Type Electron Donor–Acceptor Conjugates: Ground- and Excited-State Assays. ChemPhysChem 2013, 14, 2910–2919. DOI: 10.1002/cphc.201300378.

Appeared as an inside cover in ChemPhysChem (page 2870, DOI: 10.1002/cphc.201390062).

6. Pavlo O. Dral, Milan Kivala, Timothy Clark, Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study. J. Org. Chem. 2013, 78, 1894–1902. DOI: 10.1021/jo3018395.

5. Alina Ciammaichella, Pavlo O. Dral, Timothy Clark, Pietro Tagliatesta, Michael Sekita, Dirk M. Guldi, A π-Stacked Porphyrin–Fullerene Electron Donor–Acceptor Conjugate that Features a Surprising Frozen Geometry. Chem. Eur. J. 2012, 18, 14008–14016. DOI: 10.1002/chem.201202245.

4. Michael Salinas, Christof M. Jäger, Atefeh Y. Amin, Pavlo O. Dral, Timo Meyer-Friedrichsen, Andreas Hirsch, Timothy Clark, Marcus Halik, The Relationship between Threshold Voltage and Dipolar Character of Self-assembled Monolayers in Organic Thin-Film Transistors. J. Am. Chem. Soc. 2012, 134, 12648–12652. DOI: 10.1021/ja303807u.

3. Pavlo O. Dral, Tatyana E. Shubina, Andreas Hirsch, Timothy Clark, Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation. ChemPhysChem 2011, 12, 2581–2589. DOI: 10.1002/cphc.201100529.

2. Pavlo O. Dral, Timothy Clark, Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics. J. Phys. Chem. A 2011, 115, 11303–11312. DOI: 10.1021/jp204939x.

1. Andrey A. Fokin, Tatyana S. Zhuk, Alexander E. Pashenko, Pavlo O. Dral, Pavel A. Gunchenko, Jeremy E. P. Dahl, Robert M. K. Carlson, Tatyana V. Koso, Michael Serafin, Peter R. Schreiner, Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations. Org. Lett. 2009, 11, 3068–3071. DOI: 10.1021/ol901089h.


4. Pavlo O. Dral, Theoretical study of electronic properties of carbon allotropes. Friedrich-Alexander-Universität Erlangen-Nürnberg, Dissertation (Dr. rer. nat.), 2013,

3. Pavlo O. Dral, Comparative DFT and Ab Initio Study of Nitrogen-Containing Electrophiles. Department of Organic Chemistry and Organic Compounds, National Technical University of Ukraine “Kiev Polytechnic Institute”, Magister dissertation, 2010.

2. Pavlo O. Dral, Hydrogen Chemisorption on Neutral and Electron-Doped Graphenic Surfaces: A Theoretical Investigation. Friedrich-Alexander-Universität Erlangen-Nürnberg, Master thesis, 2010.

1. Pavlo O. Dral, Production of 1,2-dibromocyclohexane with productivity of 270 t/year. Department of Organic Chemistry and Organic Compounds, National Technical University of Ukraine “Kiev Polytechnic Institute”, Bachelor thesis, 2008.


2. P. O. Dral, MLatom: A Package for Atomistic Simulations with Machine Learning, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany (, 2013–2018.

1. T. Clark, A. Alex, B. Beck, F. Burkhardt, J. Chandrasekhar, P. Gedeck, A. Horn, M. Hutter, B. Martin, P. O. Dral, G. Rauhut, W. Sauer, T. Schindler, T. Steinke, VAMP 11.0, University of Erlangen, Germany, 2011.