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5 results in Authors: Jake White

Analytical Chemistry

Effective Carbon Number and Inter-Class Retention Time Conversion Enhances Lipid Identifications in Untargeted Clinical Lipidomics

Jake White, Paul Trim, Thalia Salagaras, Aaron Long, Peter Psaltis, Johan Verjans, Marten Snel

Version 1 posted 30 August 2021

548

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Theoretical and Computational Chemistry

The HEALED SBU library of chemically realistic building blocks for construction of hypothetical metal-organic frameworks

Marco Gibaldi, Ohmin Kwon, Andrew White, Jake Burner, Tom K. Woo

Version 1 posted 23 June 2022

413

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Materials Chemistry

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Stephen Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo

Version 1 posted 01 August 2022

1,743

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Materials Chemistry

Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method

Andrew White, Marco Gibaldi, Jake Burner, R. Alex Mayo, Tom Woo

Version 1 posted 10 October 2024

390

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Materials Chemistry

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

Marco Gibaldi, Anna Kapeliukha, Andrew White, Jun Luo, R. Alex Mayo, Jake Burner, Tom Woo

Version 1 posted 05 November 2024

125

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