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Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States.
J Chem Theory Comput. 2024 May 14;20(9):3809-3822. doi: 10.1021/acs.jctc.3c01319. Epub 2024 May 2.
J Chem Theory Comput. 2024.
PMID: 38695313
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: schmerwitz yla.
J Chem Phys. 2024 Mar 7;160(9):092503. doi: 10.1063/5.0182685.
J Chem Phys. 2024.
PMID: 38450733
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Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface.
Schmerwitz YLA, Ásgeirsson V, Jónsson H.
Schmerwitz YLA, et al.
J Chem Theory Comput. 2024 Jan 9;20(1):155-163. doi: 10.1021/acs.jctc.3c01111. Epub 2023 Dec 28.
J Chem Theory Comput. 2024.
PMID: 38154117
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Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction.
Sigurdarson AE, Schmerwitz YLA, Tveiten DKV, Levi G, Jónsson H.
Sigurdarson AE, et al. Among authors: schmerwitz yla.
J Chem Phys. 2023 Dec 7;159(21):214109. doi: 10.1063/5.0179271.
J Chem Phys. 2023.
PMID: 38047508
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Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following.
Schmerwitz YLA, Levi G, Jónsson H.
Schmerwitz YLA, et al.
J Chem Theory Comput. 2023 Jun 27;19(12):3634-3651. doi: 10.1021/acs.jctc.3c00178. Epub 2023 Jun 7.
J Chem Theory Comput. 2023.
PMID: 37283439
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting.
Schmerwitz YLA, Ivanov AV, Jónsson EÖ, Jónsson H, Levi G.
Schmerwitz YLA, et al.
J Phys Chem Lett. 2022 May 12;13(18):3990-3999. doi: 10.1021/acs.jpclett.2c00741. Epub 2022 Apr 28.
J Phys Chem Lett. 2022.
PMID: 35481754
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