Dral PO - Search Results

1

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow.

Bosia F, Zheng P, Vaucher A, Weymuth T, Dral PO, Reiher M. Bosia F, et al. Among authors: dral po. J Chem Phys. 2023 Feb 7;158(5):054118. doi: 10.1063/5.0136404. J Chem Phys. 2023. PMID: 36754821

2

MLatom: A program package for quantum chemical research assisted by machine learning.

Dral PO. Dral PO. J Comput Chem. 2019 Oct 5;40(26):2339-2347. doi: 10.1002/jcc.26004. Epub 2019 Jun 20. J Comput Chem. 2019. PMID: 31219626

3

Configurationally Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration.

Gliemann BD, Petrovic AG, Zolnhofer EM, Dral PO, Hampel F, Breitenbruch G, Schulze P, Raghavan V, Meyer K, Polavarapu PL, Berova N, Kivala M. Gliemann BD, et al. Among authors: dral po. Chem Asian J. 2017 Jan 3;12(1):31-35. doi: 10.1002/asia.201601452. Epub 2016 Dec 5. Chem Asian J. 2017. PMID: 27869352

4

Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes.

Hitzenberger JF, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello T. Hitzenberger JF, et al. Among authors: dral po. Chempluschem. 2017 Feb;82(2):204-211. doi: 10.1002/cplu.201600416. Epub 2016 Nov 22. Chempluschem. 2017. PMID: 31961553

5

Oxygen-doped nanodiamonds: synthesis and functionalizations.

Fokin AA, Zhuk TS, Pashenko AE, Dral PO, Gunchenko PA, Dahl JE, Carlson RM, Koso TV, Serafin M, Schreiner PR. Fokin AA, et al. Among authors: dral po. Org Lett. 2009 Jul 16;11(14):3068-71. doi: 10.1021/ol901089h. Org Lett. 2009. PMID: 19586063

6

Influence of electron doping on the hydrogenation of fullerene C60 : a theoretical investigation.

Dral PO, Shubina TE, Hirsch A, Clark T. Dral PO, et al. Chemphyschem. 2011 Oct 4;12(14):2581-9. doi: 10.1002/cphc.201100529. Epub 2011 Aug 31. Chemphyschem. 2011. PMID: 21882335

7

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections.

Dral PO, Wu X, Thiel W. Dral PO, et al. J Chem Theory Comput. 2019 Mar 12;15(3):1743-1760. doi: 10.1021/acs.jctc.8b01265. Epub 2019 Feb 27. J Chem Theory Comput. 2019. PMID: 30735388 Free PMC article.

8

A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry.

Ciammaichella A, Dral PO, Clark T, Tagliatesta P, Sekita M, Guldi DM. Ciammaichella A, et al. Among authors: dral po. Chemistry. 2012 Oct 29;18(44):14008-16. doi: 10.1002/chem.201202245. Epub 2012 Sep 27. Chemistry. 2012. PMID: 23018982

9

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.

Dral PO, Wu X, Spörkel L, Koslowski A, Weber W, Steiger R, Scholten M, Thiel W. Dral PO, et al. J Chem Theory Comput. 2016 Mar 8;12(3):1082-96. doi: 10.1021/acs.jctc.5b01046. Epub 2016 Jan 29. J Chem Theory Comput. 2016. PMID: 26771204 Free PMC article.

10

Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics.

Dral PO, Clark T. Dral PO, et al. J Phys Chem A. 2011 Oct 20;115(41):11303-12. doi: 10.1021/jp204939x. Epub 2011 Aug 18. J Phys Chem A. 2011. PMID: 21848343

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