Ultrafast photoinduced dynamics in Prussian blue analogues

Kyle Barlow and J. Olof Johansson

Phys. Chem. Chem. Phys., 2021, 23, 8118
DOI: 10.1039/D1CP00535A

On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer

Gianluca Levi, Elisa Biasin, Asmus O. Dohn and Hannes Jónsson

Phys. Chem. Chem. Phys., 2020, 22, 748
DOI: 10.1039/C9CP06086C

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

Habiburrahman Zulfikri, Mátyás Pápai and Asmus Ougaard Dohn

Phys. Chem. Chem. Phys., 2022, 24, 16655
DOI: 10.1039/D2CP00892K

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

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

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0237705

Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer

Mátyás Pápai, Mostafa Abedi, Gianluca Levi, Elisa Biasin, Martin M. Nielsen and Klaus B. Møller

J. Phys. Chem. C, 2019, 123, 2056
DOI: 10.1021/acs.jpcc.8b10768

Dynamic Hydration Shell Evolution and Charge Transfer Synergy in Hydrated Ti0/Ti3+ Oxidation

Hong-Ji Wan, Xin-Ran Li, Xian-Ze Meng and Fa-He Cao

J. Phys. Chem. Lett., 2025, 16, 12337
DOI: 10.1021/acs.jpclett.5c03216

GPAW: An open Python package for electronic structure calculations

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

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0182685

LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution

Severin Polonius, Oleksandra Zhuravel, Brigitta Bachmair and Sebastian Mai

J. Chem. Theory Comput., 2023, 19, 7171
DOI: 10.1021/acs.jctc.3c00805

A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Anna Kristina Schnack-Petersen, Mátyás Pápai, Sonia Coriani and Klaus Braagaard Møller

Structural Dynamics, 2023, 10
DOI: 10.1063/4.0000183

Structure and ultrafast dynamics of tri-nuclear Ag-/Tl–Pt2POP4 complexes in solution

Philipp Lenzen, Kristoffer Haldrup, Asmus O. Dohn, Frederik Beyer, Elisa Biasin, Morten Christensen, Bianca L. Hansen, Tobias Harlang, Kasper Skov Kjær, Mads Goldschmidt Laursen, Peter Vester, Tim B. van Driel, Matthieu Chollet, James M. Glownia, Robert J. Hartsock, Henrik T. Lemke, Silke Nelson, Sanghoon Song, Kasper Steen Pedersen, Kelly J. Gaffney, Klaus B. Møller and Martin M. Nielsen

Structural Dynamics, 2025, 12
DOI: 10.1063/4.0000293

The microstructure and properties of GO hydration layers and the effects on the adsorption of UO22+

Ning Liu, Hongsen Zhang, Qi Liu, Rongrong Chen, Jingyuan Liu, Jiahui Zhu, Jing Yu, Xi Zhao and Jun Wang

Chemical Physics Letters, 2021, 771, 138494
DOI: 10.1016/j.cplett.2021.138494

Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

Giacomo Prampolini, Francesca Ingrosso, Javier Cerezo, Alessandro Iagatti, Paolo Foggi and Mariachiara Pastore

J. Phys. Chem. Lett., 2019, 10, 2885
DOI: 10.1021/acs.jpclett.9b00944

Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review

Asmus O. Dohn

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26343

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Giacomo Prampolini, Amity Andersen, Benjamin I. Poulter, Munira Khalil, Niranjan Govind, Elisa Biasin and Mariachiara Pastore

J. Chem. Theory Comput., 2024, 20, 1306
DOI: 10.1021/acs.jctc.3c01084

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Niklas B. Thompson, Karen L. Mulfort and David M. Tiede

IUCrJ, 2024, 11, 423
DOI: 10.1107/S2052252524003282

Variational Density Functional Calculations of Excited States via Direct Optimization

Gianluca Levi, Aleksei V. Ivanov and Hannes Jónsson

J. Chem. Theory Comput., 2020, 16, 6968
DOI: 10.1021/acs.jctc.0c00597

Resolving Photoinduced Femtosecond Three-Dimensional Solute–Solvent Dynamics through Surface Hopping Simulations

Severin Polonius, David Lehrner, Leticia González and Sebastian Mai

J. Chem. Theory Comput., 2024, 20, 4738
DOI: 10.1021/acs.jctc.4c00169

Understanding Anomalous Cage-Escape Dynamics in Photoredox Processes Driven by a Fe(III) N-Heterocyclic Carbene Complex

Iria Bolaño Losada, Ulf Ryde and Petter Persson

J. Am. Chem. Soc., 2025, 147, 31509
DOI: 10.1021/jacs.5c04296

Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations

Diana Bregenholt Zederkof, Klaus B. Møller, Martin M. Nielsen, Kristoffer Haldrup, Leticia González and Sebastian Mai

J. Am. Chem. Soc., 2022, 144, 12861
DOI: 10.1021/jacs.2c04505