Pavlo O. Dral
Title
Cited by
Cited by
Year
Quantum chemistry structures and properties of 134 kilo molecules
R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld
Scientific data 1, 140022, 2014
4132014
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
2602015
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
812012
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
722016
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
642016
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
562015
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
502009
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
492017
Nonadiabatic Excited-State Dynamics with Machine Learning
PO Dral, M Barbatti, W Thiel
The journal of physical chemistry letters 9 (19), 5660-5663, 2018
412018
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
392018
Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
PO Dral, M Kivala, T Clark
The Journal of organic chemistry, 2012
362012
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
312011
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
232012
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
192016
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
182017
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
182016
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
182014
Quantum Chemistry in the Age of Machine Learning
PO Dral
The Journal of Physical Chemistry Letters 11 (6), 2336-2347, 2020
142020
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
122019
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
92017
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Articles 1–20