Jónsson EÖ - Search Results

1

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects.

Dohn AO, Jónsson EÖ, Kjær KS, van Driel TB, Nielsen MM, Jacobsen KW, Henriksen NE, Møller KB. Dohn AO, et al. Among authors: jonsson eo. J Phys Chem Lett. 2014 Jul 17;5(14):2414-8. doi: 10.1021/jz500850s. Epub 2014 Jun 26. J Phys Chem Lett. 2014. PMID: 26277808 No abstract available.

2

Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions.

Jónsson EÖ, Thygesen KS, Ulstrup J, Jacobsen KW. Jónsson EÖ, et al. J Phys Chem B. 2011 Aug 4;115(30):9410-6. doi: 10.1021/jp200893w. Epub 2011 Jul 12. J Phys Chem B. 2011. PMID: 21749063

3

Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.

Hao X, Zhu N, Gschneidtner T, Jonsson EÖ, Zhang J, Moth-Poulsen K, Wang H, Thygesen KS, Jacobsen KW, Ulstrup J, Chi Q. Hao X, et al. Among authors: jonsson eo. Nat Commun. 2013;4:2121. doi: 10.1038/ncomms3121. Nat Commun. 2013. PMID: 23820648 Free article.

4

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

Dohn AO, Jónsson EÖ, Levi G, Mortensen JJ, Lopez-Acevedo O, Thygesen KS, Jacobsen KW, Ulstrup J, Henriksen NE, Møller KB, Jónsson H. Dohn AO, et al. Among authors: jonsson h, jonsson eo. J Chem Theory Comput. 2017 Dec 12;13(12):6010-6022. doi: 10.1021/acs.jctc.7b00621. Epub 2017 Nov 15. J Chem Theory Comput. 2017. PMID: 29083921

5

Polarizable Embedding with a Transferable H₂O Potential Function I: Formulation and Tests on Dimer.

Jónsson EÖ, Dohn AO, Jónsson H. Jónsson EÖ, et al. Among authors: jonsson h. J Chem Theory Comput. 2019 Dec 10;15(12):6562-6577. doi: 10.1021/acs.jctc.9b00777. Epub 2019 Nov 22. J Chem Theory Comput. 2019. PMID: 31689104

6

Polarizable Embedding with a Transferable H₂O Potential Function II: Application to (H₂O)_n Clusters and Liquid Water.

Dohn AO, Jónsson EÖ, Jónsson H. Dohn AO, et al. Among authors: jonsson h, jonsson eo. J Chem Theory Comput. 2019 Dec 10;15(12):6578-6587. doi: 10.1021/acs.jctc.9b00778. Epub 2019 Nov 20. J Chem Theory Comput. 2019. PMID: 31692344

7

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.

Kirchhoff B, Jónsson EÖ, Dohn AO, Jacob T, Jónsson H. Kirchhoff B, et al. Among authors: jonsson eo. J Chem Theory Comput. 2021 Sep 14;17(9):5863-5875. doi: 10.1021/acs.jctc.1c00522. Epub 2021 Aug 30. J Chem Theory Comput. 2021. PMID: 34460258

8

Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion.

Myneni H, Jónsson EÖ, Jónsson H, Dohn AO. Myneni H, et al. Among authors: jonsson eo. J Phys Chem B. 2022 Nov 17;126(45):9339-9348. doi: 10.1021/acs.jpcb.2c04255. Epub 2022 Nov 7. J Phys Chem B. 2022. PMID: 36343220

9

GPAW: An open Python package for electronic structure calculations.

Mortensen JJ, Larsen AH, Kuisma M, Ivanov AV, Taghizadeh A, Peterson A, Haldar A, Dohn AO, Schäfer C, Jónsson EÖ, Hermes ED, Nilsson FA, Kastlunger G, Levi G, Jónsson H, Häkkinen H, Fojt J, Kangsabanik J, Sødequist J, Lehtomäki J, Heske J, Enkovaara J, Winther KT, Dulak M, Melander MM, Ovesen M, Louhivuori M, Walter M, Gjerding M, Lopez-Acevedo O, Erhart P, Warmbier R, Würdemann R, Kaappa S, Latini S, Boland TM, Bligaard T, Skovhus T, Susi T, Maxson T, Rossi T, Chen X, Schmerwitz YLA, Schiøtz J, Olsen T, Jacobsen KW, Thygesen KS. Mortensen JJ, et al. Among authors: jonsson eo. J Chem Phys. 2024 Mar 7;160(9):092503. doi: 10.1063/5.0182685. J Chem Phys. 2024. PMID: 38450733

10

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied.

Ivanov AV, Ghosh TK, Jónsson EÖ, Jónsson H. Ivanov AV, et al. Among authors: jonsson h, jonsson eo. J Phys Chem Lett. 2021 May 6;12(17):4240-4246. doi: 10.1021/acs.jpclett.1c00364. Epub 2021 Apr 26. J Phys Chem Lett. 2021. PMID: 33900768

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