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Earth, Space, and Environmental Chemistry

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Theoretical and Computational Chemistry

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Extrapolation

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4 results in Keywords: Extrapolation

Theoretical and Computational Chemistry

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,753

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Materials Science

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 2 posted 25 January 2019

1,219

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Theoretical and Computational Chemistry

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

318

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Earth, Space, and Environmental Chemistry

Applicability Domain of Polyparameter Linear Free Energy Relationship Models Evaluated by Leverage and Prediction Interval Calculation

Version 2 posted 03 February 2022

305

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