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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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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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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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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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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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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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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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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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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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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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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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On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60Electronic supplementary information (ESI) available: Gaussian archives of all optimized structures and MS Excel tables with all energies. See DOI: 10.1039/c7cp02865b

2017-07

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On the feasibility of reactions through the fullerene wall: a theoretical study of NHx60

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

2017

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Inside Cover: Probing Charge Transfer in Benzodifuran-C60 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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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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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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A [pi]-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

Chemistry : a European journal, 2012-10, Vol.18 (44), p.14008

2012

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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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N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cellsElectronic supplementary information (ESI) available. CCDC 1441546. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6ra14799b

2016-07

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Theoretical Study of Electronic Properties of Carbon Allotropes

Dral, Pavlo O

2013

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ProQuest

MLatom 2: An Integrative Platform for Atomistic Machine Learning

New Horizons in Computational Chemistry Software, 2022, p.13-53

2022

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

Quantum Chemistry in the Age of Machine Learning

Artificial intelligence-enhanced quantum chemical method with broad applicability

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

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

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

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

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

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

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

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

Der Einfluss von Aggregation auf die Photophysik von spiroverbrückten Heterotriangulenen

On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60Electronic supplementary information (ESI) available: Gaussian archives of all optimized structures and MS Excel tables with all energies. See DOI: 10.1039/c7cp02865b

On the feasibility of reactions through the fullerene wall: a theoretical study of NHx60

Inside Cover: Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays (ChemPhysChem 13/2013)

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

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

A [pi]-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

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

N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cellsElectronic supplementary information (ESI) available. CCDC 1441546. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6ra14799b

Theoretical Study of Electronic Properties of Carbon Allotropes

MLatom 2: An Integrative Platform for Atomistic Machine Learning

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