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 |
0.363 |
|
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 |
0.632 |
|
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 |
0.466 |
|
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 |
0.447 |
|
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 |
0.482 |
|
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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