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1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes

European journal of inorganic chemistry, 2018-01, Vol.2018 (1), p.54-61

2018

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5,7,12,14-Tetraphenyl-Substituted 6,13-Diazapentacenes as Versatile Organic Semiconductors: Characterization in Field Effect Transistors

Organic Materials, 2020-07, Vol.2 (3), p.204-213

2020

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AI in computational chemistry through the lens of a decade-long journey

Chemical communications (Cambridge, England), 2024-03, Vol.6 (24), p.324-3258

Dral, Pavlo O

2024

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Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

The journal of physical chemistry letters, 2024-03, Vol.15 (9), p.2325-2331

2024

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Artificial intelligence-enhanced quantum chemical method with broad applicability

Nature communications, 2021-12, Vol.12 (1), p.7022-7022, Article 7022

2021

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Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074103-074103

Dral, Pavlo O.

2023

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

Journal of computational chemistry, 2019-02, Vol.40 (4), p.638-649

2019

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

Journal of chemical theory and computation, 2015-05, Vol.11 (5), p.2087-2096

2015

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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, 2016-11, Vol.30 (11), p.989-1006

2016

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Choosing the right molecular machine learning potential

Chemical science (Cambridge), 2021-11, Vol.12 (43), p.14396-14413

2021

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A comparative study of different machine learning methods for dissipative quantum dynamics

Machine learning: science and technology, 2022-12, Vol.3 (4), p.45016

2022

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

Chemistry, an Asian journal, 2017-01, Vol.12 (1), p.31-35

2017

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Cover Picture: Stability of Odd‐ Versus Even‐Electron Gas‐Phase (Quasi)Molecular Ions Derived from Pyridine‐Substituted N‐Heterotriangulenes (ChemPlusChem 2/2017)

ChemPlusChem (Weinheim, Germany), 2017-02, Vol.82 (2), p.161-161

2017

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Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C 60 : Cooperative Fluorescence

Chemistry : a European journal, 2017-09, Vol.23 (50), p.12353-12362

2017

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

Chemistry : a European journal, 2017-09, Vol.23 (50), p.12353-12362

2017

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

Journal of organic chemistry, 2013-03, Vol.78 (5), p.1894-1902

2013

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Der Einfluss von Aggregation auf die Photophysik von spiroverbrückten Heterotriangulenen

Angewandte Chemie, 2020-09, Vol.132 (37), p.16368-16376

2020

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Energy-conserving molecular dynamics is not energy conserving

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23467-23476

2023

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Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2369-2379

2023

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Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

The journal of physical chemistry letters, 2023-08, Vol.14 (34), p.7732-7743

2023

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Hierarchical machine learning of potential energy surfaces

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204110-204110

2020

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The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes

Angewandte Chemie (International ed.), 2020-09, Vol.59 (37), p.16233-16240

International ed. in English, 2020

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Influence of Electron Doping on the Hydrogenation of Fullerene C 60 : A Theoretical Investigation

Chemphyschem, 2011-10, Vol.12 (14), p.2581-2589

2011

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

Chemphyschem, 2011-10, Vol.12 (14), p.2581-2589

2011

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Inside Cover: Probing Charge Transfer in Benzodifuran–C 60 Dumbbell‐Type Electron Donor–Acceptor Conjugates: Ground‐ and Excited‐State Assays (ChemPhysChem 13/2013)

Chemphyschem, 2013-09, Vol.14 (13), p.2870-2870

2013

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1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes

5,7,12,14-Tetraphenyl-Substituted 6,13-Diazapentacenes as Versatile Organic Semiconductors: Characterization in Field Effect Transistors

AI in computational chemistry through the lens of a decade-long journey

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

Artificial intelligence-enhanced quantum chemical method with broad applicability

Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

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

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

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

Choosing the right molecular machine learning potential

A comparative study of different machine learning methods for dissipative quantum dynamics

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

Cover Picture: Stability of Odd‐ Versus Even‐Electron Gas‐Phase (Quasi)Molecular Ions Derived from Pyridine‐Substituted N‐Heterotriangulenes (ChemPlusChem 2/2017)

Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C 60 : Cooperative Fluorescence

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

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

Der Einfluss von Aggregation auf die Photophysik von spiroverbrückten Heterotriangulenen

Energy-conserving molecular dynamics is not energy conserving

Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

Hierarchical machine learning of potential energy surfaces

The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes

Influence of Electron Doping on the Hydrogenation of Fullerene C 60 : A Theoretical Investigation

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

Inside Cover: Probing Charge Transfer in Benzodifuran–C 60 Dumbbell‐Type Electron Donor–Acceptor Conjugates: Ground‐ and Excited‐State Assays (ChemPhysChem 13/2013)

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