2023

• E. W. Fischer and P. Saalfrank: Cavity-catalyzed Hydrogen Transfer Dynamics in an Entangled Molecular Ensemble under Vibrational Strong Coupling. Phys. Chem. Chem. Phys., 25, 11771-11779 (2023)

   

2022

• M. Traxler, S. Reischauer, S. Vogl, J. Roeser, J. Rabeah, C. Penschke, P. Saalfrank, B. Pieber, and A. Thomas: Programmable Photocatalytic Activity of Multivariate Covalent Organic Frameworks (COFs) used as Matallaphotocatalysts. Chem. Eur. J. e202202967 1-8 (2022)
• J. Yang, S. Ghosh, A. Acharija, C. Penschke, Y. Tstsui, J. Rabeah, T. Wang, S.Y. Djoko, J. Roeser, M.-Y. Ye, J. Grüneberg, S. Li, C. Li., R. Schomäcker, R. Van De Krol, S. Seki, P. Saalfrank, and A. Thomas: Constitutional Isomerism of the Linkages in Donor-acceptor Covalent Organic Frameworks and Its Impact on Photocatalysis. Nature Commun. 13, 6317:1-10 (2022)
• A. Choudhury, J. A. DeVine, S. Sinha, J. A. Lau, A. Kandratsenka, D. Schwarzer, P. Saalfrank, and A. M. Wodtke: Condensed Phase Isomerization Through Tunneling Gateways. Nature 612, 691-695 (2022)
• A. Tetenoire, C. Ehlert, J. Iñaki Juaristi, P. Saalfrank, and M. Alducin: Why Ultrafast Photo-induced CO Desorption Dominates Over Oxidation on Ru(0001). (accepted at J. Phys. Chem. Lett.)
• Y. Yue, G. Melani, H. Kirsch, Y. Shen, D. Ding, A. Paarmann, Y. Cui, P. Saalfrank, R. Kramer Campen, and Y. Tong: Structure and Reactivity of α-Al2O3(0001) Surfaces: How Do Al-I and Gibbsite-like Terminations Interconvert? J. Phys. Chem. C 126, 13467-13476 (2022)
• E. W. Fischer and P. Saalfrank: Cavity-induced Non-Adiabatic Dynamics and Spectroscopy of Molecular Rovibrational Polaritons Studied by Multi-Mode Quantum Models. J. Chem. Phys. 157, 034305:1-13 (2022)
• E. W. Fischer, M. Werther, F. Bouakline, F. Grossmann, and P. Saalfrank. Non-Markovian Vibrational Relaxation Dynamics at Surfaces. J. Chem. Phys. 156, 214702:1-16 (2022)
• C. Penschke, A. Zehle, N. Jahn, R. Edler von Zander, R. Neumann, A. Beqiraj, and P. Saalfrank: Water on Porous, Nitrogen-containing Two-dimensional Carbon Materials: The Performance of Computational Model Chemistries. Phys. Chem. Chem. Phys. 24, 14709-14726 (2022), selected as “2022 PCCP HOT Article”
• M. Reifarth, M. Bekir, A.M. Bapolisi, E. Titov, F. Nußhardt, J. Nowaczyk, D. Grigoriev, A. Sharma, P. Saalfrank, S. Santer, M. Hartlieb, and A. Böker: A Dual pH and Light-responsive Spiropyrane-based Surfactant: Investigations on its Switching Behavior and Remote Control over Emulsion Stability. Angew. Chem. Int. Ed. 61, e202114687 (2022).
• Th. Mullan, L. Maschio, P. Saalfrank, and D. Usvyat: Reaction Barriers on Non-conducting Surfaces Beyond Periodic Local MP2: Diffusion of Hydrogen on α-Al2O3(0001) as a Test Case. J. Chem. Phys. 156, 074109:1-11 (2022), selected as “Editor’s Pick”.
• R. Schürmann, E. Titov, K. Ebel, S. Kogikoski Jr., A. Mostafa, P. Saalfrank, A. Milasavijevic, and I. Bald: The Electronic Structure of the Metal-organic Interface of Isolated Ligand Coated Gold Nanoparticles. Nanoscale Adv. 4, 1599-1607 (2022)
• D. Mayer, F. Lever, D. Picconi, J. Metje, S. Alisauskas, F. Calegari, S. Düsterer, C. Ehlert, R. Feifel, M. Niebuhr, B. Manschwetus, M. Kuhlmann, T. Mazza, M. S. Robinson, R. J. Squibb, A. Trabbatoni, M. Wallner, P. Saalfrank, T. J. A. Wolf, and M. Gühr: Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy. Nature Communications, 13: 198, 1-9 (2022)
• E. W. Fischer, J. Anders, and P. Saalfrank: Cavity-altered Thermal Isomerization Rates and Dynamical Resonant Localization in Vibropolaritonic Chemistry, J. Chem. Phys., accepted, and arXiv:2109.13574
• K. Kunze, J. Viljakka, E. Titov, Z. Ahmed, E. Kalenius, P. Saalfrank, and A. Priimagi: Towards low-energy-light-driven bistable photoswitches: ortho-fluoroaminobenzenes. Photochem. Photobiol. Sci. 21, 159-173 (2022)
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2021

• C. Witzorky, G. Paramonov, F. Bouakline, R. Jaquet, P. Saalfrank, and T. Klamroth: Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H2+, J. Chem. Theory Comput. 17, 7353-7365 (2021)
• G. Melani, Y. Nagata, and P. Saalfrank: Vibrational Energy Relaxation of Interfacial OH on a Water-covered α-Al2O3 (0001) Surface: A Nonequilibrium Ab Initio Molecular Dynamics Study. Phys. Chem. Chem. Phys. 23, 7714-7723 (2021).
• S. Sinha and P. Saalfrank: ‘Inverted’ CO Molecules on NaCl(100) Surfaces: A Quantum Mechanical Study. Phys. Chem. Chem. Phys. 23, 7860-7874 (2021).
• E. W. Fischer and P. Saalfrank: Ground State Properties and Infrared Spectra of Anharmonic Vibrational Polaritons of Small Molecules in Cavities. J. Chem. Phys. 154, 104311:1-18 (2021).
• S. Kogikoski Jr., K. Tapio, R. Edler von Zander, P. Saalfrank, and I. Bald: Raman Enhancement of Nanoparticle Dimers Self-Assembled Using DNA Origami Nanotriangles. Molecules 26, 1684:1-18 (2021).
• F. Bedurke, T. Klamroth, and P. Saalfrank: Many-electron Dynamics in Laser-driven Molecules:Wavefunction Theory vs. Density Functional Theory. Phys. Chem. Chem. Phys. 23, 13544-13560 (2021).
• M. Jech, A.-M. El-Sayed, S. Tyaginov, D. Waldhör, F. Bouakline, P. Saalfrank, D. Jabs, Ch. Jungemann, M. Waltl, and T. Grasser: Quantum Chemistry Treatment of Silicon-Hydrogen Bond Rupture by Nonequilibrium Carriers in Semiconductor Devices. Phys. Rev. Appl. 16, 014026:1-24 (2021), selected as “Editor’s Suggestion”.
• J. Yang, A. Acharjya, M.-Y. Ye, J. Rabeah, S. Li, Z. Kochovski, S. Youk, J. Roeser, J. Grüneberg, M. Schwarze, T. Wang, C. Penschke, Y. Lu, R. v. d. Krol, M. Oschatz, R. Schomäcker, P. Saalfrank, and A. Thomas: Protonated Imine-linked Covalent Organic Frameworks for Photocatalytic Hydrogen Evolution, Angew. Chem. Int. Ed. 60, 19797-19803 (2021), selected as “Hot Paper”.
• F. Bouakline and P. Saalfrank: Seemingly asymmetric atom-localized electronic densities following laser-dissociation of homonuclear diatomics: J. Chem. Phys. 154, 234305 (2021).
• E. Titov, A. Sharma, N. Lomadze, P. Saalfrank, S. Santer, and M. Bekir: Photoisomerization of an Azobenzene-Containing Surfactant within a Micelle. ChemPhotoChem 5, 926-932 (2021).
• E. W. Fischer and P. Saalfrank: A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature. J. Chem. Phys. 155, 134109:1-15 (2021).
• W. Koopman, E. Titov, R. M. Sarhan, T. Gaebel, R. Schürmann, A. Mostafa, S. Kogikoski Jr., A. R. Milosavljević, F. Stete, F. Liebig, C. N. Z. Schmitt, J. Koetz, I. Bald, P. Saalfrank, and M. Bargheer: The Role of Structural Flexibility in Plasmon-driven Coupling Reactions: Kinetic Limitations in the Dimerization of Nitro-Benzenes. Adv. Mater. Interfaces 2101344, 1-10 (2021).
• K. Kuntze, J. Viljakka, E. Titov, Z. Ahmed, E. Kalenius, P. Saalfrank, and A. Priimagi: Towards low-energy-light-driven bistable photoswiches: ortho-fluoroaminobenzenes. Photochem. & Photobiol. Sci., https://doi.org/10.1007/s43630-021-00145-4 (2021).