Pavlo O. Dral, Ph.D. - Publications

Affiliations: 
2004-2010 Kiev Polytechnic Institute 
 2008-2013 University of Erlangen-Nuremberg, Erlangen, Germany, Erlangen, Bayern, Germany 
 2013-2019 Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany 
 2019- Department of Chemistry Xiamen University, P.R.C 
Area:
computational chemistry, machine learning
Website:
http://dr-dral.com

33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Xue BX, Barbatti M, Dral PO. Machine Learning for Absorption Cross Sections. The Journal of Physical Chemistry. A. 124: 7199-7210. PMID 32786977 DOI: 10.1021/Acs.Jpca.0C05310  0.332
2020 Dral PO, Owens A, Dral A, Csányi G. Hierarchical machine learning of potential energy surfaces. The Journal of Chemical Physics. 152: 204110. PMID 32486656 DOI: 10.1063/5.0006498  0.311
2020 Kivala M, Krug M, Wagner M, Schaub TA, Zhang WS, Schüßlbauer CM, Ascherl JDR, Münich PW, Schröder RR, Gröhn F, Dral PO, Barbatti M, Guldi DM. The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes. Angewandte Chemie (International Ed. in English). PMID 32472586 DOI: 10.1002/Anie.202003504  0.35
2020 Kivala M, Schaub TA, Mekelburg T, Dral PO, Miehlich M, Hampel F, Meyer K. A Spherically Shielded Triphenylamine and Its Persistent Radical Cation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31970834 DOI: 10.1002/Chem.202000355  0.364
2019 Margraf JT, Dral PO. What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling. 25: 119. PMID 30993459 DOI: 10.1007/S00894-019-4005-8  0.633
2019 Dral PO, Wu X, Thiel W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 30735388 DOI: 10.1021/Acs.Jctc.8B01265  0.518
2018 Wu X, Dral PO, Koslowski A, Thiel W. Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry. PMID 30549072 DOI: 10.1002/Jcc.25748  0.475
2018 Chen WK, Liu XY, Fang W, Dral PO, Cui G. Deep Learning for Nonadiabatic Excited-State Dynamics. The Journal of Physical Chemistry Letters. PMID 30403870 DOI: 10.1021/Acs.Jpclett.8B03026  0.327
2018 Dral PO, Barbatti M, Thiel W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663. PMID 30200766 DOI: 10.1021/Acs.Jpclett.8B02469  0.465
2018 Fritsch N, Wick CR, Waidmann T, Pflock S, Dral PO, Tucher J, Steiner C, Shubina TE, Maier S, Clark T, Burzlaff N. 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes European Journal of Inorganic Chemistry. 2018: 54-61. DOI: 10.1002/Ejic.201701246  0.347
2017 Hitzenberger JF, Dral PO, 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: 204-211. PMID 31961553 DOI: 10.1002/Cplu.201600416  0.554
2017 Hitzenberger JF, Dral PO, 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: 163. PMID 31961542 DOI: 10.1002/cplu.201600596  0.542
2017 Dral PO, Owens A, Yurchenko SN, 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: 244108. PMID 28668062 DOI: 10.1063/1.4989536  0.474
2017 Dral PO, Clark T. On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60. Physical Chemistry Chemical Physics : Pccp. PMID 28639679 DOI: 10.1039/C7Cp02865B  0.448
2017 Gliemann BD, Strauss V, Hitzenberger JF, Dral PO, Hampel F, Gisselbrecht JP, Drewello T, Thiel W, Guldi DM, Kivala M. Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28574611 DOI: 10.1002/Chem.201701625  0.494
2017 Kivala M, Schaub TA, Brülls SM, Dral PO, Hampel F, Maid H. Organic Electron Acceptors Comprising a Dicyanomethylene-Bridged Acridophosphine Scaffold: The Impact of the Heteroatom. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28370820 DOI: 10.1002/Chem.201701412  0.374
2016 Kivala M, Gliemann BD, Petrovic AG, Zolnhofer EM, Dral PO, Hampel F, Breitenbruch G, Philipp S, Raghavan V, Meyer K, Polavarapu PL, Berova N. Configurationally Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration. Chemistry, An Asian Journal. PMID 27869352 DOI: 10.1002/Asia.201601452  0.354
2016 König G, Pickard FC, Huang J, Simmonett AC, Tofoleanu F, Lee J, Dral PO, Prasad S, Jones M, Shao Y, Thiel W, Brooks BR. 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. PMID 27577746 DOI: 10.1007/S10822-016-9936-X  0.473
2016 Dral PO, Wu X, Spoerkel L, Koslowski A, Thiel W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation. PMID 26771261 DOI: 10.1021/Acs.Jctc.5B01047  0.512
2016 Dral PO, Wu X, Spoerkel 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. PMID 26771204 DOI: 10.1021/Acs.Jctc.5B01046  0.605
2016 Hitzenberger JF, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello T. Cover Picture: Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes (ChemPlusChem 2/2017) Chempluschem. 82: 161-161. DOI: 10.1002/Cplu.201600597  0.543
2015 Ramakrishnan R, Dral PO, Rupp M, von Lilienfeld OA. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation. 11: 2087-96. PMID 26574412 DOI: 10.1021/Acs.Jctc.5B00099  0.399
2015 Dral PO, von Lilienfeld OA, Thiel W. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation. 11: 2120-2125. PMID 26146493 DOI: 10.1021/Acs.Jctc.5B00141  0.491
2014 Ramakrishnan R, Dral PO, Rupp M, von Lilienfeld OA. Quantum chemistry structures and properties of 134 kilo molecules. Scientific Data. 1: 140022. PMID 25977779 DOI: 10.1038/Sdata.2014.22  0.374
2014 Fritsch N, Wick CR, Waidmann T, Dral PO, Tucher J, Heinemann FW, Shubina TE, Clark T, Burzlaff N. Multiply bonded metal(II) acetate (rhodium, ruthenium, and molybdenum) complexes with the trans-1,2-bis(N-methylimidazol-2-yl)ethylene ligand. Inorganic Chemistry. 53: 12305-14. PMID 25393757 DOI: 10.1021/Ic501435A  0.411
2013 Li H, Schubert C, Dral PO, Costa RD, La Rosa A, Thüring J, Liu SX, Yi C, Filippone S, Martín N, Decurtins S, Clark T, Guldi DM. Probing charge transfer in benzodifuran-C60 dumbbell-type electron donor-acceptor conjugates: ground- and excited-state assays. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2910-9. PMID 23918655 DOI: 10.1002/Cphc.201300378  0.491
2013 Dral PO, Kivala M, Clark T. Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study. The Journal of Organic Chemistry. 78: 1894-902. PMID 23088568 DOI: 10.1021/Jo3018395  0.483
2013 Li H, Schubert C, Dral PO, Costa RD, La Rosa A, Thüring J, Liu S, Yi C, Filippone S, Martín N, Decurtins S, Clark T, Guldi DM. Inside Cover: Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays (ChemPhysChem 13/2013) Chemphyschem. 14: 2870-2870. DOI: 10.1002/Cphc.201390062  0.456
2012 Ciammaichella A, Dral PO, Clark T, Tagliatesta P, Sekita M, Guldi DM. A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 14008-16. PMID 23018982 DOI: 10.1002/Chem.201202245  0.519
2012 Salinas M, Jäger CM, Amin AY, Dral PO, Meyer-Friedrichsen T, Hirsch A, Clark T, Halik M. The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors. Journal of the American Chemical Society. 134: 12648-52. PMID 22731755 DOI: 10.1021/Ja303807U  0.379
2011 Dral PO, Shubina TE, Hirsch A, Clark T. Influence of electron doping on the hydrogenation of fullerene C60 : a theoretical investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2581-9. PMID 21882335 DOI: 10.1002/Cphc.201100529  0.483
2011 Dral PO, Clark T. Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics. The Journal of Physical Chemistry. A. 115: 11303-12. PMID 21848343 DOI: 10.1021/Jp204939X  0.449
2009 Fokin AA, Zhuk TS, Pashenko AE, Dral PO, Gunchenko PA, Dahl JE, Carlson RM, Koso TV, Serafin M, Schreiner PR. Oxygen-doped nanodiamonds: synthesis and functionalizations. Organic Letters. 11: 3068-71. PMID 19586063 DOI: 10.1021/Ol901089H  0.584
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