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List of works by Pavlo O. Dral

A Spherically Shielded Triphenylamine and Its Persistent Radical Cation

scientific article published on 21 February 2020

A π-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

scientific article published on 27 September 2012

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

scientific article

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation

scientific article published on 14 December 2018

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

scientific article published on 30 August 2016

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

scientific article published on 21 November 2016

Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60 : Cooperative Fluorescence.

scientific article published on 2 June 2017

Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

scientific article published on 31 October 2012

Hierarchical machine learning of potential energy surfaces

scientific article published on 01 May 2020

Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

scientific article published on 31 August 2011

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

scientific article published on 20 June 2019

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

scientific article published on 2 April 2015

Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand

scientific article published on 13 November 2014

Nonadiabatic Excited-State Dynamics with Machine Learning

scientific article published on 13 September 2018

On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60.

scientific article published on 22 June 2017

Organic Electron Acceptors Comprising a Dicyanomethylene-Bridged Acridophosphine Scaffold: The Impact of the Heteroatom.

scientific article published on 30 March 2017

Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations†

article

Probing charge transfer in benzodifuran-C60 dumbbell-type electron donor-acceptor conjugates: ground- and excited-state assays

scientific article published on 5 August 2013

Quantum Chemistry in the Age of Machine Learning

scientific article published on 09 March 2020

Quantum chemistry structures and properties of 134 kilo molecules

scientific article

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

scientific article published on 27 February 2019

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

scientific article published on 15 January 2016

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

scientific article

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

scientific article published on 18 August 2011

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

scientific article published on 22 November 2016

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

scientific article published on 20 December 2016

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

scientific article published in June 2017

The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors

scientific article published on 17 July 2012

The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity

scientific article published on 16 February 2014

What is semiempirical molecular orbital theory approximating?

scientific article published on 16 April 2019

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