Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution

Authors: Birgisson, Benedikt O, Dohn, Asmus Ougaard, Jónsson, Hannes, Levi, Gianluca

Source: J. Chem. Phys. 162, 044306 (2025)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2502.11994

GPAW: An open Python package for electronic-structure calculations

Authors: Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer

Source: Journal of Chemical Physics 160, 092503 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2310.14776

Excited-state structural characterization of a series of nanosecond-lived [Fe(terpy)2]2+ derivatives using x-ray solution scattering.

Authors: Hansen, Bianca L., Markmann, Verena, Pápai, Mátyás, Lenzen, Philipp, Haubro, Morten Lunn, Mikeházi, Antal, Németh, Zoltán, Vancza, Andor, Levantino, Matteo, Zerdane, Serhane, Zederkof, Diana Bregenholt, Khakhulin, Dmitry, Dohn, Asmus Ougaard, Nielsen, Martin Meedom, Haldrup, Kristoffer, Vankó, György

Source: Journal of Chemical Physics; 3/28/2025, Vol. 162 Issue 12, p1-13, 13p

Subject Terms: POTENTIAL energy surfaces, MOLECULAR structure, TRANSITION metal complexes, DENSITY functional theory, CHEMICAL bond lengths

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution.

Authors: Birgisson, Benedikt O., Dohn, Asmus Ougaard, Jónsson, Hannes, Levi, Gianluca

Source: Journal of Chemical Physics; 1/28/2025, Vol. 162 Issue 4, p1-14, 14p

Subject Terms: QUANTUM mechanics, ELECTRONIC excitation, CONDENSED matter, DECOHERENCE (Quantum mechanics), ACETONITRILE, PHOTOEXCITATION

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

Authors: Kirchhoff, Björn, Jónsson, Elvar Örn, Dohn, Asmus Ougaard, Jacob, Timo, Jónsson, Hannes

Source: J. Chem. Theory Comput. 2021, 17, 9, 5863-5875

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2103.16342

GPAW: An open Python package for electronic structure calculations.

Authors: Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko

Source: Journal of Chemical Physics; 3/7/2024, Vol. 160 Issue 9, p1-41, 41p

Subject Terms: ELECTRONIC packaging, PYTHON programming language, ATOMIC orbitals, BETHE-Salpeter equation, GRAPHICS processing units

Redshifted and thermally bistable one-way quantitative hemithioindigo-derived photoswitches enabled by isomer-specific excited state intramolecular proton transfer.

Authors: Krell-Jørgensen, Mikkel, Zulfikri, Habiburrahman, Bonnevie, Magnus Grage, Bro, Frederik Simonsen, Dohn, Asmus Ougaard, Laraia, Luca

Source: Chemical Communications; 1/16/2023, Vol. 59 Issue 5, p563-566, 4p

Subject Terms: EXCITED states, PROTONS, PHOTOISOMERIZATION, OLIGOMERS, ISOMERS

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

Authors: Myneni, Hemanadhan, Jónsson, Elvar Örn, Jónsson, Hannes, Dohn, Asmus Ougaard

Source: Journal of Physical Chemistry B; 11/17/2022, Vol. 126 Issue 45, p9339-9348, 10p

Simulating the solvation structure of low- and high-spin [Fe(bpy)3]²⁺: long-range dispersion and many-body effects.

Authors: Zulfikri, Habiburrahman, Pápai, Mátyás, Dohn, Asmus Ougaard

Source: Physical Chemistry Chemical Physics (PCCP); 7/21/2022, Vol. 24 Issue 27, p16655-16670, 16p

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

Authors: Dohn, Asmus Ougaard, Jónsson, Elvar Örn, Jónsson, Hannes

Source: Journal of Chemical Theory & Computation; Dec2019, Vol. 15 Issue 12, p6578-6587, 10p

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

Authors: Jónsson, Elvar Örn, Dohn, Asmus Ougaard, Jónsson, Hannes

Source: Journal of Chemical Theory & Computation; Dec2019, Vol. 15 Issue 12, p6562-6577, 16p

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

Authors: Jónsson, Elvar Örn, Dohn, Asmus Ougaard, Jónsson, Hannes

Source: Journal of Chemical Theory and Computation; December 2019, Vol. 15 Issue: 12 p6562-6577, 16p

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

Authors: Dohn, Asmus Ougaard, Jónsson, Elvar Örn, Jónsson, Hannes

Source: Journal of Chemical Theory and Computation; December 2019, Vol. 15 Issue: 12 p6578-6587, 10p

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BackMatter.

Authors: Dohn, Asmus Ougaard

Source: Transient Changes in Molecular Geometries & How to Model Them; 2015, p123-146, 24p

Summarising Discussion and Outlook.

Authors: Dohn, Asmus Ougaard

Source: Transient Changes in Molecular Geometries & How to Model Them; 2015, p119-122, 4p

Direct Dynamics Simulations of the Ru=Co Complex.

Authors: Dohn, Asmus Ougaard

Source: Transient Changes in Molecular Geometries & How to Model Them; 2015, p99-116, 18p

Direct Dynamics Simulations of Ir (dimen).

Authors: Dohn, Asmus Ougaard

Source: Transient Changes in Molecular Geometries & How to Model Them; 2015, p75-97, 23p