Publikationen von Pavlo O. Dral

Dral, P. O. MLatom: A program package for quantum chemical research assisted by machine learning. Journal of Computational Chemistry 2019, 40, 2339–2347.

Margraf, J. T.; Dral, P. O. What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling 2019, 25, 119.

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.

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.

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.

Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 2018, 9, 5660–5663.

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.

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.

Dral, P. O.; Clark, T. On the feasibility of reactions through the fullerene wall: a theoretical study of NH_x@C₆₀. Physical Chemistry Chemical Physics 2017, 19, 17199–17209.

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, 244108.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.