| Quantum chemistry structures and properties of 134 kilo molecules R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld Scientific data 1, 140022, 2014 | 556 | 2014 |
| Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach R Ramakrishnan, PO Dral, M Rupp, OA von Lilienfeld Journal of Chemical Theory and Computation 11 (5), 2087-2096, 2015 | 328 | 2015 |
| The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors M Salinas, CM Jäger, AY Amin, PO Dral, T Meyer-Friedrichsen, A Hirsch, ... Journal of the American Chemical Society 134 (30), 12648-12652, 2012 | 90 | 2012 |
| Semiempirical quantum-chemical orthogonalization-corrected methods: theory, implementation, and parameters PO Dral, X Wu, L Spörkel, A Koslowski, W Weber, R Steiger, M Scholten, ... Journal of chemical theory and computation 12 (3), 1082-1096, 2016 | 79 | 2016 |
| Semiempirical quantum-chemical orthogonalization-corrected methods: benchmarks for ground-state properties PO Dral, X Wu, L Spörkel, A Koslowski, W Thiel Journal of chemical theory and computation 12 (3), 1097-1120, 2016 | 66 | 2016 |
| Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations PO Dral, OA von Lilienfeld, W Thiel Journal of Chemical Theory and Computation 11 (5), 2120-2125, 2015 | 63 | 2015 |
| Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels PO Dral, A Owens, SN Yurchenko, W Thiel The Journal of Chemical Physics 146 (24), 244108, 2017 | 59 | 2017 |
| Deep Learning for Nonadiabatic Excited-State Dynamics WK Chen, XY Liu, WH Fang, PO Dral, G Cui The journal of physical chemistry letters 9 (23), 6702-6708, 2018 | 58 | 2018 |
| Nonadiabatic Excited-State Dynamics with Machine Learning PO Dral, M Barbatti, W Thiel The journal of physical chemistry letters 9 (19), 5660-5663, 2018 | 58 | 2018 |
| Quantum Chemistry in the Age of Machine Learning PO Dral The Journal of Physical Chemistry Letters 11 (6), 2336-2347, 2020 | 52 | 2020 |
| Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations† AA Fokin, TS Zhuk, AE Pashenko, PO Dral, PA Gunchenko, JEP Dahl, ... Organic letters 11 (14), 3068-3071, 2009 | 51 | 2009 |
| Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study PO Dral, M Kivala, T Clark The Journal of organic chemistry, 2012 | 38 | 2012 |
| Semiempirical UNO–CAS and UNO–CI: method and applications in nanoelectronics PO Dral, T Clark The Journal of Physical Chemistry A 115 (41), 11303-11312, 2011 | 32 | 2011 |
| A π‐Stacked Porphyrin–Fullerene Electron Donor–Acceptor Conjugate That Features a Surprising Frozen Geometry A Ciammaichella, PO Dral, T Clark, P Tagliatesta, M Sekita, DM Guldi Chemistry-A European Journal 18 (44), 14008-14016, 2012 | 24 | 2012 |
| Organic Electron Acceptors Comprising a Dicyanomethylene‐Bridged Acridophosphine Scaffold: The Impact of the Heteroatom TA Schaub, SM Brülls, PO Dral, F Hampel, H Maid, M Kivala Chemistry-A European Journal 23 (29), 6988-6992, 2017 | 22 | 2017 |
| 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 … G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ... Journal of Computer-Aided Molecular Design, 1-18, 2016 | 19 | 2016 |
| N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells U Meinhardt, F Lodermeyer, TA Schaub, A Kunzmann, PO Dral, AC Sale, ... RSC Advances 6 (71), 67372-67377, 2016 | 18 | 2016 |
| Multiply Bonded Metal (II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1, 2-Bis (N-methylimidazol-2-yl) ethylene Ligand N Fritsch, CR Wick, T Waidmann, PO Dral, J Tucher, FW Heinemann, ... Inorganic chemistry 53 (23), 12305-12314, 2014 | 18 | 2014 |
| Semiempirical quantum-chemical methods with Orthogonalization and dispersion corrections PO Dral, X Wu, W Thiel Journal of chemical theory and computation 15 (3), 1743-1760, 2019 | 14 | 2019 |
| Configurationally Stable Chiral Dithia‐Bridged Hetero [4] helicene Radical Cation: Electronic Structure and Absolute Configuration BD Gliemann, AG Petrovic, EM Zolnhofer, PO Dral, F Hampel, ... Chemistry–An Asian Journal 12 (1), 31-35, 2017 | 12 | 2017 |
O. Anatole von LilienfeldProfessor of Computational Materials Discovery, Faculty of Physics, University of ViennaVerified email at univie.ac.at
