Publications of Pavlo O. Dral

Journal Article (21)

2019
Journal Article
Dral, P. O. MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. Journal of Computational Chemistry 2019, 40, 2339–2347.
Journal Article
Margraf, J. T.; Dral, P. O. What is Semiempirical Molecular Orbital Theory Approximating? Journal of Molecular Modeling 2019, 25.
Journal Article
Dral, P. O.; Wu, X.; Thiel, W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 2019, 15, 1743–1760.
Journal Article
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation. Journal of Computational Chemistry 2019, 40, 638–649.
2018
Journal Article
Chen, W.-K.; Liu, X.-Y.; Fang, W.-H.; Dral, P. O.; Cui, G. Deep Learning for Nonadiabatic Excited-State Dynamics. The Journal of Physical Chemistry Letters 2018, 9, 6702–6708.
Journal Article
Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 2018, 9, 5660–5663.
Journal Article
Fritsch, N.; Wick, C. R.; Waidmann, T.; Pflock, S.; Dral, P. O.; Tucher, J.; Steiner, C.; Shubina, T. E.; Maier, S.; Clark, T.; Burzlaff, N. 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. European Journal of Inorganic Chemistry 2018, 2018, 54–61.
2017
Journal Article
Gliemann, B. D.; Strauss, V.; Hitzenberger, J. F.; Dral, P. O.; Hampel, F.; Gisselbrecht, J.-P.; Drewello, T.; Thiel, W.; Guldi, D. M.; Kivala, M. Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry – A European Journal 2017, 23, 12353–12362.
Journal Article
Dral, P. O.; Clark, T. On the Feasibility of Reactions through the Fullerene Wall: a Theoretical Study of NHx@C60. Physical Chemistry Chemical Physics 2017, 19, 17199–17209.
Journal Article
Dral, P. O.; Owens, A.; Yurchenko, S. N.; Thiel, W. Structure-Based Sampling and Self-Correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels. The Journal of Chemical Physics 2017, 146.
Journal Article
Schaub, T. A.; Brülls, S. M.; Dral, P. O.; Hampel, F.; Maid, H.; Kivala, M. Organic Electron Acceptors Comprising a Dicyanomethylene‐Bridged Acridophosphine Scaffold: The Impact of the Heteroatom. Chemistry – A European Journal 2017, 23, 6988–6992.
Journal Article
Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T. Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2017, 82, 204–211.
Journal Article
Gliemann, B. D.; Petrovic, A. G.; Zolnhofer, E. M.; Dral, P. O.; Hampel, F.; Breitenbruch, G.; Schulze, P.; Raghavan, V.; Meyer, K.; Polavarapu, P. L.; Berova, N.; Kivala, M. Configurationally Stable Chiral Dithia-Bridged Hetero[4]Helicene Radical Cation: Electronic Structure and Absolute Configuration. Chemistry – An Asian Journal 2017, 12, 31–35.
2016
Journal Article
König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y.; Thiel, W.; Brooks, B. R. 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. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.
Journal Article
Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T. Stability of Odd Versus Even Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2016, 204–211.
Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 2016, 12, 1097–1120.
Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Weber, W.; Steiger, R.; Scholten, M.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2016, 12, 1082–1096.
Journal Article
Meinhardt, U.; Lodermeyer, F.; Schaub, T. A.; Kunzmann, A.; Dral, P. O.; Sale, A. C.; Hampel, F.; Guldi, D. M.; Costa, R. D.; Kivala, M. N-Heterotriangulene Chromophores with 4-Pyridyl Anchors for Dye-Sensitized Solar Cells. RSC Advances 2016, 6, 67372–67377.
2015
Journal Article
Dral, P. O.; von Lilienfeld, O. A.; Thiel, W. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation 2015, 11, 2120–2125.
Journal Article
Ramakrishnan, R.; Dral, P. O.; Rupp, M.; von Lilienfeld, O. A. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation 2015, 11, 2087–2096.
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