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Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-11, Vol.121 (46), p.8939-8954

2017

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Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (31), p.20650-20660

Kulik, Heather J

2018

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Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Chemical reviews, 2021-08, Vol.121 (16), p.9927-10000

2021

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A quantitative uncertainty metric controls error in neural network-driven chemical discovery

Chemical science (Cambridge), 2019, Vol.1 (34), p.7913-7922

2019

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Understanding the diversity of the metal-organic framework ecosystem

Nature communications, 2020-08, Vol.11 (1), p.4068-4068, Article 4068

2020

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Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Industrial & engineering chemistry research, 2018-10, Vol.57 (42), p.13973-13986

2018

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Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3121-3134

2020

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Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective

Journal of physical chemistry. C, 2019-09, Vol.123 (35), p.21309-21326

2019

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Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

ACS central science, 2020-04, Vol.6 (4), p.513-524

2020

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Protection of tissue physicochemical properties using polyfunctional crosslinkers

Nature biotechnology, 2019-01, Vol.37 (1), p.73-83

2019

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Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

The Journal of chemical physics, 2017-11, Vol.147 (19), p.191101-191101

2017

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Systematic study of first-row transition-metal diatomic molecules:A self-consistent DFT + U approach

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114103-114103-16

2010

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Perspective: Treating electron over-delocalization with the DFT+U method

The Journal of chemical physics, 2015-06, Vol.142 (24), p.240901-240901

Kulik, Heather J

2015

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Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3131-3144

2015

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Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

Nature chemistry, 2014-07, Vol.6 (7), p.623-628

2014

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Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction

Proceedings of the National Academy of Sciences - PNAS, 2015-06, Vol.112 (26), p.7954-7959

2015

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Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

PloS one, 2016-08, Vol.11 (8), p.e0161868-e0161868

2016

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Global and local curvature in density functional theory

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054109-054109

2016

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Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

Journal of the American Chemical Society, 2021-10, Vol.143 (42), p.17535-17547

2021

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Ab Initio Quantum Chemistry for Protein Structures

The journal of physical chemistry. B, 2012-10, Vol.116 (41), p.12501-12509

2012

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Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (34), p.19326-19341

2020

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Predicting electronic structure properties of transition metal complexes with neural networks

Chemical science (Cambridge), 2017-07, Vol.8 (7), p.5137-5152

2017

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A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO

The Journal of chemical physics, 2008-10, Vol.129 (13), p.134314-134314

2008

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Nested non-covalent interactions expand the functions of supramolecular polymer networks

Nature communications, 2024-05, Vol.15 (1), p.3951-3951, Article 3951

2024

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Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY

Nature communications, 2023-02, Vol.14 (1), p.597-597, Article 597

2023

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Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

Understanding the diversity of the metal-organic framework ecosystem

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

Protection of tissue physicochemical properties using polyfunctional crosslinkers

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

Systematic study of first-row transition-metal diatomic molecules:A self-consistent DFT + U approach

Perspective: Treating electron over-delocalization with the DFT+U method

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

Global and local curvature in density functional theory

Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

Ab Initio Quantum Chemistry for Protein Structures

Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

Predicting electronic structure properties of transition metal complexes with neural networks

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO

Nested non-covalent interactions expand the functions of supramolecular polymer networks

Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY

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