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Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Nature communications, 2022-04, Vol.13 (1), p.1930-1930, Article 1930

2022

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Speeding up quantum dissipative dynamics of open systems with kernel methods

New journal of physics, 2021-11, Vol.23 (11), p.113019

2021

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Quantum Chemistry in the Age of Machine Learning

Dral, Pavlo O

1, 2022

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

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2339-2347

Dral, Pavlo O.

2019

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WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Scientific data, 2023-02, Vol.10 (1), p.95-95, Article 95

2023

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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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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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The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors

Journal of the American Chemical Society, 2012-08, Vol.134 (30), p.12648-12652

2012

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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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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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Interpretable Machine Learning of Two‐Photon Absorption

Advanced science, 2023-03, Vol.10 (8), p.e2204902-n/a

2023

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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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VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Scientific data, 2022-03, Vol.9 (1), p.84-84, Article 84

2022

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Quantum chemistry structures and properties of 134 kilo molecules

Scientific data, 2014-08, Vol.1 (1), p.140022-140022, Article 140022

2014

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Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

The journal of physical chemistry letters, 2022-04, Vol.13 (15), p.3479-3491

2022

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Photo-Driven Aerobic Methane Nitration

Inorganic chemistry, 2023-07, Vol.62 (26), p.10343-10350

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

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (26), p.17199-17209

2017

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On the feasibility of reactions through the fullerene wall: a theoretical study of NH x @C 60

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (26), p.17199-17209

2017

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Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry

Chemistry : a European journal, 2023-06, Vol.29 (33), p.e202300668-n/a

2023

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What is semiempirical molecular orbital theory approximating?

Journal of molecular modeling, 2019-05, Vol.25 (5), p.119-12, Article 119

2019

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Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays

Chemphyschem, 2013-09, Vol.14 (13), p.2910-2919

2013

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MLatom 2: An Integrative Platform for Atomistic Machine Learning

Topics in current chemistry (2016), 2021-08, Vol.379 (4), p.27-27, Article 27

2021

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

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2134, Article 2134

Dral, Pavlo O.

2014

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Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Speeding up quantum dissipative dynamics of open systems with kernel methods

Quantum Chemistry in the Age of Machine Learning

Artificial intelligence-enhanced quantum chemical method with broad applicability

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

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

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

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

The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors

Choosing the right molecular machine learning potential

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

Interpretable Machine Learning of Two‐Photon Absorption

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

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Quantum chemistry structures and properties of 134 kilo molecules

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

Photo-Driven Aerobic Methane Nitration

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

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

On the feasibility of reactions through the fullerene wall: a theoretical study of NH x @C 60

Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry

What is semiempirical molecular orbital theory approximating?

Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays

MLatom 2: An Integrative Platform for Atomistic Machine Learning

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

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