Pavlo O. Dral

Affiliations: 
Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany 
Area:
computational chemistry, machine learning
Google:
"Pavlo Dral"
Mean distance: (not calculated yet)
 
BETA: Related publications

Publications

You can help our author matching system! If you notice any publications incorrectly attributed to this author, please sign in and mark matches as correct or incorrect.

Kivala M, Schaub TA, Mekelburg T, et al. (2020) A Spherically Shielded Triphenylamine and Its Persistent Radical Cation. Chemistry (Weinheim An Der Bergstrasse, Germany)
Margraf JT, Dral PO. (2019) What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling. 25: 119
Dral PO, Wu X, Thiel W. (2019) Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation
Wu X, Dral PO, Koslowski A, et al. (2018) Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry
Dral PO, Barbatti M, Thiel W. (2018) Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663
Hitzenberger JF, Dral PO, Meinhardt U, et al. (2017) Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. Chempluschem. 82: 204-211
Hitzenberger JF, Dral PO, Meinhardt U, et al. (2017) Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. Chempluschem. 82: 163
Dral PO, Owens A, Yurchenko SN, et al. (2017) 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
Dral PO, Clark T. (2017) On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60. Physical Chemistry Chemical Physics : Pccp
Gliemann BD, Strauss V, Hitzenberger JF, et al. (2017) Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry (Weinheim An Der Bergstrasse, Germany)
See more...