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Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4772-4779

2018

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A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

The Journal of chemical physics, 2019-04, Vol.150 (13), p.131103-131103

2019

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Bootstrap embedding: An internally consistent fragment-based method

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074102-074102

2016

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Solid-state infrared-to-visible upconversion sensitized by colloidal nanocrystals

Nature photonics, 2016-01, Vol.10 (1), p.31-34

2016

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Density matrix embedding in an antisymmetrized geminal power bath

The Journal of chemical physics, 2015-07, Vol.143 (2), p.024107-024107

2015

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Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

ACS central science, 2018-03, Vol.4 (3), p.397-404

2018

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Incremental embedding: A density matrix embedding scheme for molecules

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194108-194108

2018

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Energy harvesting of non-emissive triplet excitons in tetracene by emissive PbS nanocrystals

Nature materials, 2014-10, Vol.13 (11), p.1039-1043

2014

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Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

ACS catalysis, 2017-11, Vol.7 (11), p.7680-7687

2017

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A single-cell atlas of bovine skeletal muscle reveals mechanisms regulating intramuscular adipogenesis and fibrogenesis

Journal of cachexia, sarcopenia and muscle, 2023-10, Vol.14 (5), p.2152-2167

2023

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Band‐like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface

Advanced energy materials, 2018-03, Vol.8 (9), p.n/a

2018

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A structural and mechanistic study of π-clamp-mediated cysteine perfluoroarylation

Scientific reports, 2017-08, Vol.7 (1), p.7954-11, Article 7954

2017

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A combined density functional and x-ray diffraction study of Pt nanoparticle structure

The Journal of chemical physics, 2011-07, Vol.135 (1), p.014503-014503-5

2011

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Salt Effect Accelerates Site-Selective Cysteine Bioconjugation

ACS central science, 2016-09, Vol.2 (9), p.637-646

2016

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OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

The Journal of chemical physics, 2020-09, Vol.153 (12), p.124111-124111

2020

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Lock-and-Key Exciplexes for Thermally Activated Delayed Fluorescence

Organic Materials, 2020-01, Vol.2 (1), p.001-010

2020

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Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

Proceedings of the National Academy of Sciences - PNAS, 2022-08, Vol.119 (31), p.e2205221119

2022

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Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning

Journal of chemical theory and computation, 2019-12, Vol.15 (12), p.6668-6677

2019

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Projection-Based Wavefunction-in-DFT Embedding

Accounts of chemical research, 2019-05, Vol.52 (5), p.1359-1368

2019

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Π-Clamp-mediated cysteine conjugation

Nature chemistry, 2016-02, Vol.8 (2), p.120-128

2016

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σ-SCF: A direct energy-targeting method to mean-field excited states

The Journal of chemical physics, 2017-12, Vol.147 (21), p.214104-214104

2017

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PSV-A-10 Single-Cell Atlas of Bovine Skeletal Muscle Identifies Mechanisms Regulating Intramuscular Adipogenesis and Fibrogenesis

Journal of animal science, 2022-09, Vol.100 (Supplement_3), p.257-258

2022

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A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

The Journal of chemical physics, 2019-04, Vol.150 (13)

2019

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Even-handed subsystem selection in projection-based embedding

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144101-144101

2018

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OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

The Journal of chemical physics, 2021-11, Vol.155 (20), p.204103-204103

2021

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Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Bootstrap embedding: An internally consistent fragment-based method

Solid-state infrared-to-visible upconversion sensitized by colloidal nanocrystals

Density matrix embedding in an antisymmetrized geminal power bath

Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

Incremental embedding: A density matrix embedding scheme for molecules

Energy harvesting of non-emissive triplet excitons in tetracene by emissive PbS nanocrystals

Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

A single-cell atlas of bovine skeletal muscle reveals mechanisms regulating intramuscular adipogenesis and fibrogenesis

Band‐like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface

A structural and mechanistic study of π-clamp-mediated cysteine perfluoroarylation

A combined density functional and x-ray diffraction study of Pt nanoparticle structure

Salt Effect Accelerates Site-Selective Cysteine Bioconjugation

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

Lock-and-Key Exciplexes for Thermally Activated Delayed Fluorescence

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning

Projection-Based Wavefunction-in-DFT Embedding

Π-Clamp-mediated cysteine conjugation

σ-SCF: A direct energy-targeting method to mean-field excited states

PSV-A-10 Single-Cell Atlas of Bovine Skeletal Muscle Identifies Mechanisms Regulating Intramuscular Adipogenesis and Fibrogenesis

A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules

Even-handed subsystem selection in projection-based embedding

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

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