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generalized gradient approximation

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3 results in Keywords: generalized gradient approximation

Theoretical and Computational Chemistry

Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals

Saswata Dasgupta, Etienne Palos, Yuanhui Pan, Francesco Paesani

Version 1 posted 17 August 2023

343

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Theoretical and Computational Chemistry

A Semilocal Machine-Learning Correction to Density Functional Approximations

Jingchun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Zheng Xiao

Version 2 posted 27 February 2023

477

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Theoretical and Computational Chemistry

Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation

Jingchun Wang, DaDi Zhang, Rui-Xue Xu, ChiYung Yam, GuanHua Chen, Xiao Zheng

Version 1 posted 17 May 2021

488

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