Broqvist P - Search Results

1

Entrapped Molecule-Like Europium-Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure.

Mukherjee S, Katea SN, Rodrigues EM, Segre CU, Hemmer E, Broqvist P, Rensmo H, Westin G. Mukherjee S, et al. Among authors: broqvist p. Small. 2023 Jan;19(1):e2203331. doi: 10.1002/smll.202203331. Epub 2022 Nov 20. Small. 2023. PMID: 36403214

2

Toward a realistic description of NO(x) storage in BaO: the aspect of BaCO3.

Broqvist P, Panas I, Grönbeck H. Broqvist P, et al. J Phys Chem B. 2005 May 19;109(19):9613-21. doi: 10.1021/jp050384l. J Phys Chem B. 2005. PMID: 16852157

3

Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO.

Katea SN, Broqvist P, Kullgren J, Hemmer E, Westin G. Katea SN, et al. Among authors: broqvist p. Inorg Chem. 2020 Jun 1;59(11):7584-7602. doi: 10.1021/acs.inorgchem.0c00472. Epub 2020 May 6. Inorg Chem. 2020. PMID: 32374596

4

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System.

Hellström M, Jorner K, Bryngelsson M, Huber SE, Kullgren J, Frauenheim T, Broqvist P. Hellström M, et al. Among authors: broqvist p. J Phys Chem C Nanomater Interfaces. 2013 Aug 22;117(33):17004-17015. doi: 10.1021/jp404095x. Epub 2013 Jul 23. J Phys Chem C Nanomater Interfaces. 2013. PMID: 23991228 Free PMC article.

5

Fluorine impurities at CeO₂(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation.

Wolf MJ, Kullgren J, Broqvist P, Hermansson K. Wolf MJ, et al. Among authors: broqvist p. J Chem Phys. 2017 Jan 28;146(4):044703. doi: 10.1063/1.4973239. J Chem Phys. 2017. PMID: 28147533

6

Lignin Intermediates on Palladium: Insights into Keto-Enol Tautomerization from Theoretical Modelling.

de Andrade AM, Srifa P, Broqvist P, Hermansson K. de Andrade AM, et al. Among authors: broqvist p. ChemSusChem. 2020 Dec 17;13(24):6574-6581. doi: 10.1002/cssc.202001560. Epub 2020 Nov 24. ChemSusChem. 2020. PMID: 32881393 Free PMC article.

7

Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria.

Kocmaruk B, Ammothum Kandy AK, Hermansson K, Kullgren J, Broqvist P. Kocmaruk B, et al. Among authors: broqvist p. J Chem Phys. 2023 Feb 7;158(5):054116. doi: 10.1063/5.0137117. J Chem Phys. 2023. PMID: 36754822

8

The water/ceria(111) interface: Computational overview and new structures.

Röckert A, Kullgren J, Broqvist P, Alwan S, Hermansson K. Röckert A, et al. Among authors: broqvist p. J Chem Phys. 2020 Mar 14;152(10):104709. doi: 10.1063/1.5142724. J Chem Phys. 2020. PMID: 32171203

9

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation.

Kim BH, Kullgren J, Wolf MJ, Hermansson K, Broqvist P. Kim BH, et al. Among authors: broqvist p. Front Chem. 2019 May 22;7:203. doi: 10.3389/fchem.2019.00203. eCollection 2019. Front Chem. 2019. PMID: 31179263 Free PMC article.

10

H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis.

Arismendi-Arrieta DJ, Sen A, Eriksson A, Broqvist P, Kullgren J, Hermansson K. Arismendi-Arrieta DJ, et al. Among authors: broqvist p. J Chem Phys. 2023 Nov 21;159(19):194701. doi: 10.1063/5.0145203. J Chem Phys. 2023. PMID: 37966002

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