Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 11

1.

Thermal unequilibrium of strained black CsPbI3 thin films.

Steele JA, Jin H, Dovgaliuk I, Berger RF, Braeckevelt T, Yuan H, Martin C, Solano E, Lejaeghere K, Rogge SMJ, Notebaert C, Vandezande W, Janssen KPF, Goderis B, Debroye E, Wang YK, Dong Y, Ma D, Saidaminov M, Tan H, Lu Z, Dyadkin V, Chernyshov D, Van Speybroeck V, Sargent EH, Hofkens J, Roeffaers MBJ.

Science. 2019 Aug 16;365(6454):679-684. doi: 10.1126/science.aax3878. Epub 2019 Jul 25.

PMID:
31346140
2.

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes.

Muniz-Miranda F, De Bruecker L, De Vos A, Vanden Bussche F, Stevens CV, Van Der Voort P, Lejaeghere K, Van Speybroeck V.

J Phys Chem A. 2019 Aug 15;123(32):6854-6867. doi: 10.1021/acs.jpca.9b05216. Epub 2019 Aug 1.

3.

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.

Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V.

Nat Commun. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4.

4.

Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure.

Hendrickx K, Joos JJ, De Vos A, Poelman D, Smet PF, Van Speybroeck V, Van Der Voort P, Lejaeghere K.

Inorg Chem. 2018 May 7;57(9):5463-5474. doi: 10.1021/acs.inorgchem.8b00425. Epub 2018 Apr 16.

PMID:
29659259
5.

Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering.

De Vos A, Hendrickx K, Van Der Voort P, Van Speybroeck V, Lejaeghere K.

Chem Mater. 2017 Apr 11;29(7):3006-3019. doi: 10.1021/acs.chemmater.6b05444. Epub 2017 Mar 10.

6.

Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy.

Joos JJ, Lejaeghere K, Korthout K, Feng A, Poelman D, Smet PF.

Phys Chem Chem Phys. 2017 Mar 29;19(13):9075-9085. doi: 10.1039/c7cp00285h.

PMID:
28304065
7.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
8.

First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors.

De Vos A, Lejaeghere K, Vanpoucke DE, Joos JJ, Smet PF, Hemelsoet K.

Inorg Chem. 2016 Mar 7;55(5):2402-12. doi: 10.1021/acs.inorgchem.5b02805. Epub 2016 Feb 11.

PMID:
26866779
9.

Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study.

Hendrickx K, Vanpoucke DE, Leus K, Lejaeghere K, Van Yperen-De Deyne A, Van Speybroeck V, Van Der Voort P, Hemelsoet K.

Inorg Chem. 2015 Nov 16;54(22):10701-10. doi: 10.1021/acs.inorgchem.5b01593. Epub 2015 Nov 5.

PMID:
26540517
10.

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles.

Vanpoucke DE, Jaeken JW, De Baerdemacker S, Lejaeghere K, Van Speybroeck V.

Beilstein J Nanotechnol. 2014 Oct 9;5:1738-48. doi: 10.3762/bjnano.5.184. eCollection 2014.

11.

Ranking the stars: a refined Pareto approach to computational materials design.

Lejaeghere K, Cottenier S, Van Speybroeck V.

Phys Rev Lett. 2013 Aug 16;111(7):075501. Epub 2013 Aug 14.

PMID:
23992074

Supplemental Content

Loading ...
Support Center