Publications of Pavlo O. Dral
All genres
Journal Article (21)
2019
Journal Article
40 (26), pp. 2339 - 2347 (2019)
MLatom: A program package for quantum chemical research assisted by machine learning. Journal of Computational Chemistry
Journal Article
25 (5), 119 (2019)
What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling
Journal Article
15 (3), pp. 1743 - 1760 (2019)
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation
Journal Article
40 (4), pp. 638 - 649 (2019)
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry 2018
Journal Article
9 (23), pp. 6702 - 6708 (2018)
Deep Learning for Nonadiabatic Excited-State Dynamics. The Journal of Physical Chemistry Letters
Journal Article
9 (19), pp. 5660 - 5663 (2018)
Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters
Journal Article
2018 (1), pp. 54 - 61 (2018)
1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. European Journal of Inorganic Chemistry 2017
Journal Article
23 (50), pp. 12353 - 12362 (2017)
Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence. Chemistry – A European Journal
Journal Article
19 (26), pp. 17199 - 17209 (2017)
On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60. Physical Chemistry Chemical Physics
Journal Article
146 (24), 244108 (2017)
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of Chemical Physics
Journal Article
23 (29), pp. 6988 - 6992 (2017)
Organic Electron Acceptors Comprising a Dicyanomethylene‐Bridged Acridophosphine Scaffold: The Impact of the Heteroatom. Chemistry – A European Journal
Journal Article
82 (2), pp. 204 - 211 (2017)
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem
Journal Article
12 (1), pp. 31 - 35 (2017)
Configurationally Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration. Chemistry – An Asian Journal 2016
Journal Article
30 (11), pp. 989 - 1006 (2016)
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
Journal Article
Stability of odd versus even electron gas-phase (quasi)molecular ions derived from pyridine-substituted N-heterotriangulenes. ChemPlusChem, pp. 204 - 211 (2016)
Journal Article
12 (3), pp. 1097 - 1120 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation
Journal Article
12 (3), pp. 1082 - 1096 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation
Journal Article
6 (71), pp. 67372 - 67377 (2016)
N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells. RSC Advances 2015
Journal Article
11 (5), pp. 2120 - 2125 (2015)
Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation
Journal Article
11 (5), pp. 2087 - 2096 (2015)
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation