Furness JW - Search Results

1

r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.

Ehlert S, Huniar U, Ning J, Furness JW, Sun J, Kaplan AD, Perdew JP, Brandenburg JG. Ehlert S, et al. Among authors: furness jw. J Chem Phys. 2021 Feb 14;154(6):061101. doi: 10.1063/5.0041008. J Chem Phys. 2021. PMID: 33588552

2

Subtlety of TiO₂ phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error.

Zhang Y, Furness JW, Xiao B, Sun J. Zhang Y, et al. Among authors: furness jw. J Chem Phys. 2019 Jan 7;150(1):014105. doi: 10.1063/1.5055623. J Chem Phys. 2019. PMID: 30621425

3

Competing stripe and magnetic phases in the cuprates from first principles.

Zhang Y, Lane C, Furness JW, Barbiellini B, Perdew JP, Markiewicz RS, Bansil A, Sun J. Zhang Y, et al. Among authors: furness jw. Proc Natl Acad Sci U S A. 2020 Jan 7;117(1):68-72. doi: 10.1073/pnas.1910411116. Epub 2019 Dec 16. Proc Natl Acad Sci U S A. 2020. PMID: 31843896 Free PMC article.

4

Examining the order-of-limits problem and lattice constant performance of the Tao-Mo functional.

Furness JW, Sengupta N, Ning J, Ruzsinszky A, Sun J. Furness JW, et al. J Chem Phys. 2020 Jun 28;152(24):244112. doi: 10.1063/5.0008014. J Chem Phys. 2020. PMID: 32610968

5

Accurate and Numerically Efficient r²SCAN Meta-Generalized Gradient Approximation.

Furness JW, Kaplan AD, Ning J, Perdew JP, Sun J. Furness JW, et al. J Phys Chem Lett. 2020 Oct 1;11(19):8208-8215. doi: 10.1021/acs.jpclett.0c02405. Epub 2020 Sep 16. J Phys Chem Lett. 2020. PMID: 32876454

6

Correction to "Accurate and Numerically Efficient r²SCAN Meta-Generalized Gradient Approximation".

Furness JW, Kaplan AD, Ning J, Perdew JP, Sun J. Furness JW, et al. J Phys Chem Lett. 2020 Nov 5;11(21):9248. doi: 10.1021/acs.jpclett.0c03077. Epub 2020 Oct 19. J Phys Chem Lett. 2020. PMID: 33073997 No abstract available.

7

Erratum: "Subtlety of TiO₂ phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error" [J. Chem. Phys. 150, 014105 (2019)].

Zhang Y, Furness JW, Xiao B, Sun J. Zhang Y, et al. Among authors: furness jw. J Chem Phys. 2021 Jan 28;154(4):049902. doi: 10.1063/5.0041363. J Chem Phys. 2021. PMID: 33514091 No abstract available.

8

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals.

Furness JW, Kaplan AD, Ning J, Perdew JP, Sun J. Furness JW, et al. J Chem Phys. 2022 Jan 21;156(3):034109. doi: 10.1063/5.0073623. J Chem Phys. 2022. PMID: 35065548

9

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Pokharel K, Furness JW, Yao Y, Blum V, Irons TJP, Teale AM, Sun J. Pokharel K, et al. Among authors: furness jw. J Chem Phys. 2022 Nov 7;157(17):174106. doi: 10.1063/5.0111183. J Chem Phys. 2022. PMID: 36347690

10

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes.

Fitzhugh HC, Furness JW, Pederson MR, Peralta JE, Sun J. Fitzhugh HC, et al. Among authors: furness jw. J Chem Theory Comput. 2023 Sep 12;19(17):5760-5772. doi: 10.1021/acs.jctc.3c00336. Epub 2023 Aug 15. J Chem Theory Comput. 2023. PMID: 37582098 Free PMC article.

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