Conferences

Invited Lectures

3. Pavlo O. Dral, Towards Reliable Machine Learning for Computational Chemistry and Perspectives for ML Excited-State Molecular Dynamics. Institut de Chimie Radicalaire – Aix Marseille University, Marseille, France, October 25, 2017. (abstract)

2. Pavlo O. Dral, Reliable Machine Learning for Calculations of Potential Energy Surfaces. TROVE meeting, DESY, Hamburg, February 22, 2017.

1. Pavlo O. Dral, Towards Reliable Machine Learning for Calculating Quantum Chemical Energies. Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine Universität, Düsseldorf, January 19, 2017.

Talks

13. Pavlo O. Dral, Towards Reliable Machine Learning for Computational Chemistry. 8th Young Chemists’ Symposium Ruhr 2017, Mülheim an der Ruhr, Germany, October 12, 2017.

12. Pavlo O. Dral, Walter Thiel, Towards Next-Generation Semiempirical QM Methods and Reliable Machine Learning-Based Techniques. The 11th European Conference on Theoretical and Computational Chemistry, Barcelona, Spain, September 4–7, 2017.

11. Pavlo O. Dral, Alec Owens, Walter Thiel, Reliable Machine Learning for Calculating Quantum Mechanical Energies. The 53rd Symposium on Theoretical Chemistry “Big Data in Chemistry: From Molecular Structure to Condensed Phase Dynamics” (STC 2017), Basel, Switzerland, August 21–25, 2017. (abstract)

10. Pavlo O. Dral, Machine Learning for Predicting Accurate Quantum Chemical Energies. 2016 AIChE Annual Meeting, San Francisco, USA, November 13–18, 2016. (abstract)

9. Invited talk: Pavlo O. Dral, Fast Simulations of Excited States at Different Scales. Excited States Simulations: Bridging Scales workshop, Marseille, France, November 7–10, 2016. (abstract)

8. Pavlo O. Dral, Walter Thiel, The Quest for Accurate Semiempirical Methods. The 29th Molecular Modeling Workshop 2015, Erlangen, Germany, March 9–11, 2015; p. 33. (abstract)

7. Pavlo O. Dral, Timothy Clark, UNO–CAS Calculations of Band Gaps of Carbon Systems. Klausurtagung des SFB 953, Bad Staffelstein, Germany, April 27–29, 2012.

6. Pavlo O. Dral, Timothy Clark, Application of Semiempirical UNO–CI and CI Methods in Nanoelectronics. The 26th Molecular Modelling Workshop, Erlangen, Germany, March 12–14, 2012; p. 39. (abstract)

5. Pavlo O. Dral, Timothy Clark, Modeling Molecular Electronic Properties with Semiempirical UNO–CAS. The 25th Molecular Modelling Workshop, Erlangen, Germany, April 4–6, 2011; p. 25. (abstract)

4. Pavlo O. Dral, Tatyana E. Shubina, Andreas Hirsch, Timothy Clark, Hydrogenation of Fullerene C60: A Theoretical Investigation. The 13th JungChemikerForum Spring Symposium, Erlangen, Germany, March 23–26, 2011; p. 36.

3. Pavlo O. Dral, Andrey A. Fokin, Theoretical Modeling of Alkane C-H Substitutions with Nitronium Cation Complexes. The 2nd International (4th All-Ukrainian) Theoretical and Practical Conference of Students, Postgraduates and Young Scientists in Chemistry and Chemical Technology, Kiev, Ukraine, April 22–24, 2009; p. 58.

2. Pavlo O. Dral, Andrey A. Fokin, Quantum-Mechanical Computations of Alkane Nitrolysis. The 1st International (3rd All-Ukrainian) Theoretical and Practical Conference of Students, Postgraduates and Young Scientists in Chemistry and Chemical Technology, Kiev, Ukraine, April 23–25, 2008.

1. Pavlo O. Dral, Quantum-Mechanical Computations of Alkane Nitrolysis. Innovation in Science and Technology, Kiev, Ukraine, March 25, 2008; p. 156.

Posters

22. Pavlo O. Dral, Walter Thiel, Towards Improved Machine Learning and Semiempirical Quantum Chemical Methods. The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Munich, Germany, August 27 – September 1, 2017; PO3-62. (Book of abstracts (92 MB!))

21. Xin Wu, Pavlo O. Dral, Axel Koslowski, Walter Thiel, Big Data Analysis of the NDDO Approximation to ab initio Molecular Electronic Integrals. The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Munich, Germany, August 27 – September 1, 2017; PO2-85. (Book of abstracts (92 MB!))

20. Pavlo O. Dral, Alec Owens, Walter Thiel, Machine Learning for Calculating Accurate Potential Energy Surfaces. 52nd Symposium on Theoretical Chemistry 2016 “Chemistry in Solution”, Bochum, Germany, September 26–29, 2016; P52.

19. Pavlo O. Dral, Walter Thiel, Improving the Accuracy of Fast Methods. The 8th Molecular Quantum Mechanics, Uppsala, Sweden, June 26 – July 1, 2016; p. 151. (abstract)

18. Pavlo O. Dral, Walter Thiel, Improved Semiempirical Methods. The 51th Symposium on Theoretical Chemistry 2015 “Chemistry in Motion”, Potsdam, Germany, September 20–24, 2015; P 201.

17. Pavlo O. Dral, Raghunathan Ramakrishnan, Matthias Rupp, Walter Thiel, O. Anatole von Lilienfeld, Combining Semiempirical Quantum Mechanics with Machine Learning: Towards Hybrid Quantum Mechanics/Machine Learning (QM/ML). The 50th Symposium on Theoretical Chemistry 2014 “Quantum Chemistry and Chemical Dynamics”, Vienna, Austria, September 14–18, 2014; P225. (abstract | poster)

16. Pavlo O. Dral, The Unrestricted Local Properties as a Useful Tool for Nanoelectronics. Workshop QuantumHagen on Modeling of Electronic Devices and Materials at the Nanoscale, Copenhagen, Denmark, July 1–3, 2014; p. 31. (abstract | poster)

15. Pavlo O. Dral, Christina Schubert, Milan Kivala, Dirk M. Guldi, Timothy Clark, Photoinduced Electron Transfer in Donor–Acceptor Nanosystems: A Theoretical Study. The 2nd Erlangen Symposium on Synthetic Carbon Allotropes, Erlangen, Germany, September 29 – October 2, 2013; p. 78. (abstract | poster)

14. Volker Strauß, Bettina Gliemann, Jakob Hitzenberger, Pavlo O. Dral, Jean-Paul Gisselbrecht, Thomas Drewello, Timothy Clark, Dirk M. Guldi, Milan Kivala, Cooperative Fluorescence – Triphenylamine-Tetrathiafulvalene Hybrids as Electron-Rich Receptors for Fullerenes. The 2nd Erlangen Symposium on Synthetic Carbon Allotropes, Erlangen, Germany, September 29 – October 2, 2013; p. 56.

13. Maximilian Kriebel, Pavlo O. Dral, Johannes Margraf, Christof Jäger, Thilo Bauer, Timothy Clark, Time-Dependent Propagation on Electron Affinity Landscapes. The 2nd Erlangen Symposium on Synthetic Carbon Allotropes, Erlangen, Germany, September 29 – October 2, 2013; p. 99.

12. Pavlo O. Dral, Tatyana E. Shubina, Laura Gagliardi, Dirk M. Guldi, Timothy Clark, A Possible Synthesis and the Unusual Electronic Properties of Endofullerene NH4+@C60 and Its Reduced Forms. The 49th Symposium on Theoretical Chemistry “Bridging Scales in Theoretical Chemistry”, Erlangen, Germany, September 22 – 26, 2013, P-36. (abstracts | poster)

11. Maximilian Kriebel, Pavlo O. Dral, Johannes Margraf, Christof Jäger, Thilo Bauer, Timothy Clark, Time-Dependent Propagation on Electron Affinity Landscapes. The 49th Symposium on Theoretical Chemistry “Bridging Scales in Theoretical Chemistry”, Erlangen, Germany, September 22–26, 2013, P-114.

10. Pavlo O. Dral, Christina Schubert, Milan Kivala, Dirk M. Guldi, Timothy Clark, Photoinduced Electron Transfer in Donor–Acceptor Nanosystems: A Theoretical Study. Nanosystems for Solar Energy Conversion, Munich, Germany, July 24–26, 2013; p. 51. (abstract | poster)

9. Maximilian Kriebel, Pavlo O. Dral, Johannes Margraf, Christof Jäger, Thilo Bauer, Timothy Clark, Time-Dependent Electron Propagation on Electron Affinity Landscapes. Nanosystems for Solar Energy Conversion, Munich, Germany, July 24–26, 2013; p. 64.

8. Maximilian Kriebel, Pavlo O. Dral, Thilo Bauer, Timothy Clark, Time-Dependent Electron Propagation on Electron Affinity Landscapes. The First International Symposium on “Flexible Electronics”, Erlangen, Germany, June 19–21, 2013; p. 51.

7. Pavlo O. Dral, Milan Kivala, Timothy Clark, Doped Polycyclic Hydrocarbons for Nanoelectronics and Energy Conversion. The 27th Molecular Modeling Workshop, Erlangen, Germany, February 25–27, 2013; p. 55. (abstract)

6. Pavlo O. Dral, Timothy Clark, UNO–CI Calculations of Electronic Transitions in Nanosystems. Modeling and Design of Molecular Materials 2012, Wroclaw, Poland, September 10–14, 2012; P11A. (abstracts | poster)

5. Tatyana E. Shubina, Pavlo O. Dral, Rudi van Eldik, Timothy Clark, Theoretical Investigation of DEA-NONOate Decomposition Pathways. Young Researchers in Life Sciences, Paris, France, May 14–16, 2012; p. 48.

4. Dmytro I. Sharapa, Pavlo O. Dral, Tatyana E. Shubina, Timothy Clark, Charge Transfer in Fe-intercalated SWCNT. The 26th Molecular Modelling Workshop, Erlangen, Germany, March 12–14, 2012; p. 79.

3. Igor A. Levandovskiy, Pavlo O. Dral, Tatyana E. Shubina, Boris V. Chernyaev, QSRR Studies of Methylnaphtalines Adsorption on Silver-Ion Stationary Phase. Methods and Applications of Computational Chemistry. Third International Simposium, Odessa, Ukraine, June 28 – July 2, 2009; p. 83.

2. Pavlo O. Dral, Andrey A. Fokin, H-Coupled Electron Transfer in the Reactions of Alkanes with Nitrogen-Containing Electrophiles. Humboldt-Kolleg “Actual Science in Ukraine: Humboldt-club Ukraine General Assembly”, Kiev, Ukraine, January 11–12, 2008; p. 40.

1. Pavlo O. Dral, Andrey A. Fokin, H-Coupled Electron Transfer in the Reactions of Alkanes with Nitrogen-Containing Electrophiles. The 21st All-Ukrainian Conference on Organic Chemistry. Chernigiv, Ukraine, October 1–5, 2007; p. 158.