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A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Angewandte Chemie International Edition, 2019-07, Vol.58 (29), p.9758-9769

International ed. in English, 2019

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Origin of the Immiscibility of Alkanes and Perfluoroalkanes

Journal of the American Chemical Society, 2019-02, Vol.141 (8), p.3489-3506

2019

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Attenuation of London Dispersion in Dichloromethane Solutions

Journal of the American Chemical Society, 2017-09, Vol.139 (37), p.13126-13140

2017

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Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry

Organic letters, 2017-08, Vol.19 (16), p.4287-4290

2017

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Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design

Digital discovery, 2022-08, Vol.1 (4), p.390-404

2022

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A Materials Acceleration Platform for Organic Laser Discovery

Advanced materials (Weinheim), 2023-02, Vol.35 (6), p.e2207070-n/a

2023

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Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp3)–H Activation Proceeds Actually via a C(sp2)–H Activation Pathway

ACS catalysis, 2015-02, Vol.5 (2), p.587-595

2015

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Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

Chemical science (Cambridge), 2021-04, Vol.12 (2), p.779-79

2021

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Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

Angewandte Chemie International Edition, 2019-10, Vol.58 (40), p.14281-14288

International ed. in English, 2019

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Artificial design of organic emitters a genetic algorithm enhanced by a deep neural network

Chemical science (Cambridge), 2024-02, Vol.15 (7), p.2618-2639

2024

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Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

Accounts of chemical research, 2022-09, Vol.55 (17), p.2454-2466

2022

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Investigations into the Kinetic Modeling of the Direct Alkylation of Benzylic Amines: Dissolution of K 2 CO 3 Is Responsible for the Observation of an Induction Period

Journal of organic chemistry, 2015-08, Vol.80 (16), p.8268-8274

2015

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Data-Driven Strategies for Accelerated Materials Design

Accounts of chemical research, 2021-02, Vol.54 (4), p.849-860

2021

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Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Matter, 2021-05, Vol.4 (5), p.1654-1682

2021

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Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2445-2456

2024

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Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network

Chemical science (Cambridge), 2024-02, Vol.15 (7), p.2618-2639

2024

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A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

Journal of the American Chemical Society, 2022-01, Vol.144 (3), p.1205-1217

2022

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Guided discovery of chemical reaction pathways with imposed activation

Chemical science (Cambridge), 2022-11, Vol.13 (46), p.13857-13871

2022

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A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Angewandte Chemie, 2019-07, Vol.131 (29), p.9860-9871

2019

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Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules

ACS applied materials & interfaces, 2024-05, Vol.In Press

2024

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Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

Matter, 2024-03, Vol.7 (3), p.1161-1186

2024

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Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefinsElectronic supplementary information (ESI) available: Detailed experimental procedures and copies of spectra. See DOI: 10.1039/c9ob00243j

2019-04

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Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Trends in chemistry, 2021-02, Vol.3 (2), p.96-110

2021

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The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-06, Vol.128 (23), p.4663-4673

2024

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Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefins

Organic & biomolecular chemistry, 2019-04, Vol.17 (16), p.4024-4030

2019

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A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Origin of the Immiscibility of Alkanes and Perfluoroalkanes

Attenuation of London Dispersion in Dichloromethane Solutions

Quaternary Ammonium Salts as Alkylating Reagents in C–H Activation Chemistry

Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design

A Materials Acceleration Platform for Organic Laser Discovery

Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp3)–H Activation Proceeds Actually via a C(sp2)–H Activation Pathway

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

Compensation of London Dispersion in the Gas Phase and in Aprotic Solvents

Artificial design of organic emitters a genetic algorithm enhanced by a deep neural network

Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

Investigations into the Kinetic Modeling of the Direct Alkylation of Benzylic Amines: Dissolution of K 2 CO 3 Is Responsible for the Observation of an Induction Period

Data-Driven Strategies for Accelerated Materials Design

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method

Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network

A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

Guided discovery of chemical reaction pathways with imposed activation

A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules

Rational design of organic molecules with inverted gaps between the first excited singlet and triplet

Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefinsElectronic supplementary information (ESI) available: Detailed experimental procedures and copies of spectra. See DOI: 10.1039/c9ob00243j

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry

Investigations of the generality of quaternary ammonium salts as alkylating agents in direct C-H alkylation reactions: solid alternatives for gaseous olefins

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