Blaha P - Search Results

1

Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution.

Schubert JS, Kalantari L, Lechner A, Giesriegl A, Nandan SP, Alaya P, Kashiwaya S, Sauer M, Foelske A, Rosen J, Blaha P, Cherevan A, Eder D. Schubert JS, et al. Among authors: blaha p. J Mater Chem A Mater. 2021 Sep 6;9(38):21958-21971. doi: 10.1039/d1ta05561e. eCollection 2021 Oct 5. J Mater Chem A Mater. 2021. PMID: 34707872 Free PMC article.

2

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: blaha p. J Chem Phys. 2018 Oct 14;149(14):144105. doi: 10.1063/1.5048907. J Chem Phys. 2018. PMID: 30316291

3

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.

Patra A, Jana S, Samal P, Tran F, Kalantari L, Doumont J, Blaha P. Patra A, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2021 May 27;125(20):11206-11215. doi: 10.1021/acs.jpcc.1c02031. Epub 2021 May 13. J Phys Chem C Nanomater Interfaces. 2021. PMID: 34084266 Free PMC article.

4

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals.

Tran F, Doumont J, Kalantari L, Blaha P, Rauch T, Borlido P, Botti S, Marques MAL, Patra A, Jana S, Samal P. Tran F, et al. Among authors: blaha p. J Chem Phys. 2021 Sep 14;155(10):104103. doi: 10.1063/5.0059036. J Chem Phys. 2021. PMID: 34525814

5

Carbon monoxide-induced adatom sintering in a Pd-Fe3O4 model catalyst.

Parkinson GS, Novotny Z, Argentero G, Schmid M, Pavelec J, Kosak R, Blaha P, Diebold U. Parkinson GS, et al. Among authors: blaha p. Nat Mater. 2013 Aug;12(8):724-8. doi: 10.1038/nmat3667. Epub 2013 Jun 9. Nat Mater. 2013. PMID: 23749267

6

CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111).

Li X, Haunold T, Werkovits S, Marks LD, Blaha P, Rupprechter G. Li X, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2022 Apr 21;126(15):6578-6589. doi: 10.1021/acs.jpcc.2c01141. Epub 2022 Apr 8. J Phys Chem C Nanomater Interfaces. 2022. PMID: 35493699 Free PMC article.

7

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

Tran F, Blaha P. Tran F, et al. Among authors: blaha p. J Phys Chem A. 2017 May 4;121(17):3318-3325. doi: 10.1021/acs.jpca.7b02882. Epub 2017 Apr 19. J Phys Chem A. 2017. PMID: 28402113 Free PMC article.

8

Atomic-Scale Structure of the Hematite α-Fe₂O₃(11̅02) "R-Cut" Surface.

Kraushofer F, Jakub Z, Bichler M, Hulva J, Drmota P, Weinold M, Schmid M, Setvin M, Diebold U, Blaha P, Parkinson GS. Kraushofer F, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2018 Jan 25;122(3):1657-1669. doi: 10.1021/acs.jpcc.7b10515. Epub 2017 Dec 8. J Phys Chem C Nanomater Interfaces. 2018. PMID: 29492182 Free PMC article.

9

Coverage-Induced Orientation Change: CO on Ir(111) Monitored by Polarization-Dependent Sum Frequency Generation Spectroscopy and Density Functional Theory.

Li X, Pramhaas V, Rameshan C, Blaha P, Rupprechter G. Li X, et al. Among authors: blaha p. J Phys Chem C Nanomater Interfaces. 2020 Aug 20;124(33):18102-18111. doi: 10.1021/acs.jpcc.0c04986. Epub 2020 Jul 30. J Phys Chem C Nanomater Interfaces. 2020. PMID: 32855760 Free PMC article.

10

Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles.

Lindenthal L, Ruh T, Rameshan R, Summerer H, Nenning A, Herzig C, Löffler S, Limbeck A, Opitz AK, Blaha P, Rameshan C. Lindenthal L, et al. Among authors: blaha p. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Dec 1;76(Pt 6):1055-1070. doi: 10.1107/S2052520620013475. Epub 2020 Nov 14. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020. PMID: 33289717

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