Kullgren J - Search Results

1

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: kullgren j. J Chem Phys. 2023 Nov 21;159(19):194701. doi: 10.1063/5.0145203. J Chem Phys. 2023. PMID: 37966002

2

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: kullgren j. J Chem Phys. 2017 Jan 28;146(4):044703. doi: 10.1063/1.4973239. J Chem Phys. 2017. PMID: 28147533

3

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: kullgren j. J Chem Phys. 2020 Mar 14;152(10):104709. doi: 10.1063/1.5142724. J Chem Phys. 2020. PMID: 32171203

4

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: kullgren j. J Chem Phys. 2023 Feb 7;158(5):054116. doi: 10.1063/5.0137117. J Chem Phys. 2023. PMID: 36754822

5

B3LYP calculations of cerium oxides.

Kullgren J, Castleton CW, Müller C, Ramo DM, Hermansson K. Kullgren J, et al. J Chem Phys. 2010 Feb 7;132(5):054110. doi: 10.1063/1.3253795. J Chem Phys. 2010. PMID: 20136308

6

Many competing ceria (110) oxygen vacancy structures: from small to large supercells.

Kullgren J, Hermansson K, Castleton C. Kullgren J, et al. J Chem Phys. 2012 Jul 28;137(4):044705. doi: 10.1063/1.4723867. J Chem Phys. 2012. PMID: 22852642 Free article.

7

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential.

Quaranta V, Hellström M, Behler J, Kullgren J, Mitev PD, Hermansson K. Quaranta V, et al. Among authors: kullgren j. J Chem Phys. 2018 Jun 28;148(24):241720. doi: 10.1063/1.5012980. J Chem Phys. 2018. PMID: 29960340

8

Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping.

Kettner M, Duchoň T, Wolf MJ, Kullgren J, Senanayake SD, Hermansson K, Veltruská K, Nehasil V. Kettner M, et al. Among authors: kullgren j. J Chem Phys. 2019 Jul 28;151(4):044701. doi: 10.1063/1.5109955. J Chem Phys. 2019. PMID: 31370552

9

Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces.

Röckert A, Kullgren J, Hermansson K. Röckert A, et al. Among authors: kullgren j. J Chem Theory Comput. 2022 Dec 13;18(12):7683-7694. doi: 10.1021/acs.jctc.2c00135. Epub 2022 Dec 2. J Chem Theory Comput. 2022. PMID: 36458913 Free PMC article.

10

Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling.

Röckert A, Kullgren J, Sethio D, Agosta L, Hermansson K. Röckert A, et al. Among authors: kullgren j. J Chem Phys. 2023 Jul 28;159(4):044705. doi: 10.1063/5.0147518. J Chem Phys. 2023. PMID: 37490070

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