Jónsson E - Search Results

1

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction.

Cheng X, Zhang Y, Jónsson E, Jónsson H, Weber PM. Cheng X, et al. Among authors: jonsson e, jonsson h. Nat Commun. 2016 Mar 16;7:11013. doi: 10.1038/ncomms11013. Nat Commun. 2016. PMID: 26980327 Free PMC article.

2

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.

Lehtola S, Jónsson EÖ, Jónsson H. Lehtola S, et al. J Chem Theory Comput. 2016 Sep 13;12(9):4296-302. doi: 10.1021/acs.jctc.6b00622. Epub 2016 Aug 10. J Chem Theory Comput. 2016. PMID: 27467900

3

Theory and Applications of Generalized Pipek-Mezey Wannier Functions.

Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Jónsson EÖ, et al. J Chem Theory Comput. 2017 Feb 14;13(2):460-474. doi: 10.1021/acs.jctc.6b00809. Epub 2017 Jan 18. J Chem Theory Comput. 2017. PMID: 28099002

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

Reply to: "The diamine cation is not a chemical example where density functional theory fails".

Cheng X, Jónsson E, Jónsson H, Weber PM. Cheng X, et al. Among authors: jonsson e, jonsson h. Nat Commun. 2018 Dec 17;9(1):5348. doi: 10.1038/s41467-018-07683-z. Nat Commun. 2018. PMID: 30559404 Free PMC article. No abstract available.

6

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

Jónsson EÖ, Dohn AO, Jónsson H. Jónsson EÖ, et al. 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

7

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. 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

8

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. 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

9

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set.

Ivanov AV, Levi G, Jónsson EÖ, Jónsson H. Ivanov AV, et al. J Chem Theory Comput. 2021 Aug 10;17(8):5034-5049. doi: 10.1021/acs.jctc.1c00157. Epub 2021 Jul 6. J Chem Theory Comput. 2021. PMID: 34227810

10

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.

Kirchhoff B, Jónsson EÖ, Dohn AO, Jacob T, Jónsson H. Kirchhoff B, et al. 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

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