
Publications of Pavlo O. Dral
All genres
Journal Article (21)
2019
Journal Article
Dral, P. O. MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. Journal of Computational Chemistry 2019, 40, 2339–2347.
Journal Article
Dral, P. O. What is Semiempirical Molecular Orbital Theory Approximating? Journal of Molecular Modeling 2019, 25, 119.
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Journal Article
Dral, P. O.; Wu, X.; Thiel, W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 2019, 15, 1743–1760.
Journal Article
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation. Journal of Computational Chemistry 2019, 40, 638–649.
2018
Journal Article
Dral, P. O.; Deep Learning for Nonadiabatic Excited-State Dynamics. The Journal of Physical Chemistry Letters 2018, 9, 6702–6708.
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Journal Article
Dral, P. O.; ; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 2018, 9, 5660–5663.
Journal Article
Dral, P. O.; ; ; ; ; ; 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. European Journal of Inorganic Chemistry 2018, 2018, 54–61.
; ; ; ; 2017
Journal Article
Dral, P. O.; ; ; ; Thiel, W.; ; Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry – A European Journal 2017, 23, 12353–12362.
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Dral, P. O.; On the Feasibility of Reactions through the Fullerene Wall: a Theoretical Study of NHx@C60. Physical Chemistry Chemical Physics 2017, 19, 17199–17209.
Journal Article
Dral, P. O.; Owens, A.; ; 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 2017, 146, 244108.
Journal Article
Dral, P. O.; ; ; Organic Electron Acceptors Comprising a Dicyanomethylene‐Bridged Acridophosphine Scaffold: The Impact of the Heteroatom. Chemistry – A European Journal 2017, 23, 6988–6992.
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Journal Article
Dral, P. O.; ; ; Thiel, W.; ; Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2017, 82, 204–211.
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Journal Article
Dral, P. O.; ; Breitenbruch, G.; Schulze, P.; ; ; ; ; Configurationally Stable Chiral Dithia-Bridged Hetero[4]Helicene Radical Cation: Electronic Structure and Absolute Configuration. Chemistry – An Asian Journal 2017, 12, 31–35.
; ; ; 2016
Journal Article
König, G.; ; ; ; ; ; Dral, P. O.; ; ; ; Thiel, W.; 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 2016, 30, 989–1006.
Journal Article
Dral, P. O.; ; ; Thiel, W.; ; Stability of Odd Versus Even Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2016, 204–211.
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Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 2016, 12, 1097–1120.
Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; ; ; ; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2016, 12, 1082–1096.
Journal Article
Dral, P. O.; ; ; ; ; N-Heterotriangulene Chromophores with 4-Pyridyl Anchors for Dye-Sensitized Solar Cells. RSC Advances 2016, 6, 67372–67377.
; ; ; ; 2015
Journal Article
Dral, P. O.; ; Thiel, W. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation 2015, 11, 2120–2125.
Journal Article
Dral, P. O.; ; Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation 2015, 11, 2087–2096.
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