Publikationen von Pavlo O. Dral

Zeitschriftenartikel (21)

2019
Zeitschriftenartikel
Dral, P. O.: MLatom: A program package for quantum chemical research assisted by machine learning. Journal of Computational Chemistry 40 (26), S. 2339 - 2347 (2019)
Zeitschriftenartikel
Margraf, J. T.; Dral, P. O.: What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling 25 (5), 119 (2019)
Zeitschriftenartikel
Dral, P. O.; Wu, X.; Thiel, W.: Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 15 (3), S. 1743 - 1760 (2019)
Zeitschriftenartikel
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 40 (4), S. 638 - 649 (2019)
2018
Zeitschriftenartikel
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 9 (23), S. 6702 - 6708 (2018)
Zeitschriftenartikel
Dral, P. O.; Barbatti, M.; Thiel, W.: Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 9 (19), S. 5660 - 5663 (2018)
Zeitschriftenartikel
Fritsch, N.; Wick, C. R.; Waidmann, T.; Pflock, S.; Dral, P. O.; Tucher, J.; Steiner, C.; Shubina, T. E.; Maier, S.; Clark, T. et al.; Burzlaff, N.: 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. European Journal of Inorganic Chemistry 2018 (1), S. 54 - 61 (2018)
2017
Zeitschriftenartikel
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 23 (50), S. 12353 - 12362 (2017)
Zeitschriftenartikel
Dral, P. O.; Clark, T.: On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60. Physical Chemistry Chemical Physics 19 (26), S. 17199 - 17209 (2017)
Zeitschriftenartikel
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 146 (24), 244108 (2017)
Zeitschriftenartikel
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 23 (29), S. 6988 - 6992 (2017)
Zeitschriftenartikel
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 82 (2), S. 204 - 211 (2017)
Zeitschriftenartikel
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. et al.; Berova, N.; Kivala, M.: Configurationally Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration. Chemistry – An Asian Journal 12 (1), S. 31 - 35 (2017)
2016
Zeitschriftenartikel
König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y. et al.; 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 30 (11), S. 989 - 1006 (2016)
Zeitschriftenartikel
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, S. 204 - 211 (2016)
Zeitschriftenartikel
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 12 (3), S. 1097 - 1120 (2016)
Zeitschriftenartikel
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 12 (3), S. 1082 - 1096 (2016)
Zeitschriftenartikel
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 6 (71), S. 67372 - 67377 (2016)
2015
Zeitschriftenartikel
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 11 (5), S. 2120 - 2125 (2015)
Zeitschriftenartikel
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 11 (5), S. 2087 - 2096 (2015)
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