Lista de obras - Pavlo O Dral - Dominio Público Uruguay

A Spherically Shielded Triphenylamine and Its Persistent Radical Cation

artículo científico publicado en 2020

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

Hierarchical machine learning of potential energy surfaces

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

Nonadiabatic Excited-State Dynamics with Machine Learning

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2014

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

What is semiempirical molecular orbital theory approximating?

scientific article published on 16 April 2019

Lista de obras de Pavlo O Dral

A Spherically Shielded Triphenylamine and Its Persistent Radical Cation

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

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

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

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

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

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

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

Hierarchical machine learning of potential energy surfaces

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

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

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

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

Nonadiabatic Excited-State Dynamics with Machine Learning

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

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

Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations†

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

Quantum Chemistry in the Age of Machine Learning

Quantum chemistry structures and properties of 134 kilo molecules

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

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

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

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

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

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

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

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

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

What is semiempirical molecular orbital theory approximating?