Madsen GKH - Search Results

1

Phosphate-Templated Encapsulation of a {Co^II ₄ O₄ } Cubane in Germanotungstates as Carbon-Free Homogeneous Water Oxidation Photocatalysts.

Al-Sayed E, Nandan SP, Tanuhadi E, Giester G, Arrigoni M, Madsen GKH, Cherevan A, Eder D, Rompel A. Al-Sayed E, et al. Among authors: madsen gkh. ChemSusChem. 2021 Jun 21;14(12):2529-2536. doi: 10.1002/cssc.202100506. Epub 2021 May 11. ChemSusChem. 2021. PMID: 33835713 Free PMC article.

2

A comparative first-principles investigation on the defect chemistry of TiO₂ anatase.

Arrigoni M, Madsen GKH. Arrigoni M, et al. Among authors: madsen gkh. J Chem Phys. 2020 Jan 31;152(4):044110. doi: 10.1063/1.5138902. J Chem Phys. 2020. PMID: 32007033

3

Neural-network-backed evolutionary search for SrTiO₃(110) surface reconstructions.

Wanzenböck R, Arrigoni M, Bichelmaier S, Buchner F, Carrete J, Madsen GKH. Wanzenböck R, et al. Among authors: madsen gkh. Digit Discov. 2022 Aug 26;1(5):703-710. doi: 10.1039/d2dd00072e. eCollection 2022 Oct 10. Digit Discov. 2022. PMID: 36324606 Free PMC article.

4

Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids.

Tran F, Kovács P, Kalantari L, Madsen GKH, Blaha P. Tran F, et al. Among authors: madsen gkh. J Chem Phys. 2018 Oct 14;149(14):144105. doi: 10.1063/1.5048907. J Chem Phys. 2018. PMID: 30316291

5

Comparative study of the PBE and SCAN functionals: The particular case of alkali metals.

Kovács P, Tran F, Blaha P, Madsen GKH. Kovács P, et al. Among authors: madsen gkh. J Chem Phys. 2019 Apr 28;150(16):164119. doi: 10.1063/1.5092748. J Chem Phys. 2019. PMID: 31042906

6

WIEN2k: An APW+lo program for calculating the properties of solids.

Blaha P, Schwarz K, Tran F, Laskowski R, Madsen GKH, Marks LD. Blaha P, et al. Among authors: madsen gkh. J Chem Phys. 2020 Feb 21;152(7):074101. doi: 10.1063/1.5143061. J Chem Phys. 2020. PMID: 32087668

7

What is the optimal mGGA exchange functional for solids?

Kovács P, Tran F, Blaha P, Madsen GKH. Kovács P, et al. Among authors: madsen gkh. J Chem Phys. 2022 Sep 7;157(9):094110. doi: 10.1063/5.0098787. J Chem Phys. 2022. PMID: 36075720

8

Vibrational Properties of Metastable Polymorph Structures by Machine Learning.

Legrain F, van Roekeghem A, Curtarolo S, Carrete J, Madsen GKH, Mingo N. Legrain F, et al. Among authors: madsen gkh. J Chem Inf Model. 2018 Dec 24;58(12):2460-2466. doi: 10.1021/acs.jcim.8b00279. Epub 2018 Nov 6. J Chem Inf Model. 2018. PMID: 30351054

9

Using nanotubes to study the phonon spectrum of two-dimensional materials.

Carrete J , Ngoc Tuoc V , Madsen GKH . Carrete J , et al. Among authors: madsen gkh. Phys Chem Chem Phys. 2019 Feb 27;21(9):5215-5223. doi: 10.1039/c9cp00052f. Phys Chem Chem Phys. 2019. PMID: 30775756

10

Similarity Clustering for Representative Sets of Inorganic Solids for Density Functional Testing.

Kovács P, Tran F, Hanbury A, Madsen GKH. Kovács P, et al. Among authors: madsen gkh. J Chem Theory Comput. 2022 Jan 11;18(1):441-447. doi: 10.1021/acs.jctc.1c00536. Epub 2021 Dec 17. J Chem Theory Comput. 2022. PMID: 34919396 Free PMC article.

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