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Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

Environmental science & technology, 2022-06, Vol.56 (12), p.8043-8052

2022

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Genetics of healthy aging and longevity

Human genetics, 2013-12, Vol.132 (12), p.1323-1338

Brooks-Wilson, Angela R.

2013

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CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Journal of physical chemistry. C, 2012-03, Vol.116 (9), p.5681-5688

2012

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Multireference Character for 4d Transition Metal-Containing Molecules

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5865-5872

2015

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Multireference Character for 3d Transition-Metal-Containing Molecules

Journal of chemical theory and computation, 2012-02, Vol.8 (2), p.460-468

2012

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Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

Journal of computational chemistry, 2012-11, Vol.33 (30), p.2380-2387

2012

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Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Journal of computational chemistry, 2020-03, Vol.41 (8), p.800-813

2020

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Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (32), p.7029-7037

2021

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Statistics to prioritize rare variants in family‐based sequencing studies with disease subtypes

Genetic epidemiology, 2024-10, Vol.48 (7), p.324-343

2024

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Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

The Journal of chemical physics, 2024-02, Vol.160 (8)

2024

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Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches

Journal of computational chemistry, 2024-06, Vol.45 (16), p.1352-1363

2024

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Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning

Journal of chemical information and modeling, 2022-10, Vol.62 (19), p.4569-4578

2022

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Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

Environmental science & technology, 2020-12, Vol.54 (24), p.15986-15995

2020

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Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1259-1266

2016

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Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.3939-3946

2013

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Prediction of pKas of Late Transition‐Metal Hydrides via a QM/QM Approach

Journal of computational chemistry, 2020-01, Vol.41 (3), p.171-183

2020

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Gene and pathway based burden analyses in familial lymphoid cancer cases: Rare variants in immune pathway genes

PloS one, 2023-06, Vol.18 (6), p.e0287602

2023

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Oxidative Cleavage of the β‑O‑4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-02, Vol.120 (5), p.737-746

2016

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Ab Initio Composite Approaches for Heavy Element Energetics: Ionization Potentials for the Actinide Series of Elements

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-05, Vol.126 (19), p.3027-3042

2022

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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (2), p.870-885

2012

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Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (30), p.6618-6627

2019

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Variant ranking pipeline for complex familial disorders

Scientific reports, 2024-06, Vol.14 (1), p.13599-14

2024

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Interaction of Per- and Polyfluoroalkyl Substances with Estrogen Receptors in Rainbow Trout (Oncorhynchus mykiss): An In Silico Investigation

Environmental science & technology, 2024-09, Vol.58 (36), p.15960-15970

2024

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High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

The Journal of chemical physics, 2008-03, Vol.128 (11), p.114111-114111-15

2008

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The effect of PFASs on PPAR-gamma/RXR-alpha heterodimer

Biophysical journal, 2023-02, Vol.122 (3), p.20a-20a

2023

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Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

Genetics of healthy aging and longevity

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Multireference Character for 4d Transition Metal-Containing Molecules

Multireference Character for 3d Transition-Metal-Containing Molecules

Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

Statistics to prioritize rare variants in family‐based sequencing studies with disease subtypes

Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches

Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning

Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Prediction of pKas of Late Transition‐Metal Hydrides via a QM/QM Approach

Gene and pathway based burden analyses in familial lymphoid cancer cases: Rare variants in immune pathway genes

Oxidative Cleavage of the β‑O‑4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

Ab Initio Composite Approaches for Heavy Element Energetics: Ionization Potentials for the Actinide Series of Elements

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory

Variant ranking pipeline for complex familial disorders

Interaction of Per- and Polyfluoroalkyl Substances with Estrogen Receptors in Rainbow Trout (Oncorhynchus mykiss): An In Silico Investigation

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

The effect of PFASs on PPAR-gamma/RXR-alpha heterodimer

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