Suchergebnisse - "Hallmen, Philipp P."

Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes von Zhang, Peng, Perfetti, Mauro, Kern, Michal, Hallmen, Philipp P., Ungur, Liviu, Lenz, Samuel, Ringenberg, Mark R., Frey, Wolfgang, Stoll, Hermann, Rauhut, Guntram, van Slageren, Joris

“… Tetraoxolene radical-bridged lanthanide SMM systems were prepared for the first time by reduction of the respective neutral compounds. Magnetic measurements …”
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Iron(II), Cobalt(II), and Nickel(II) Complexes of Bis(sulfonamido)benzenes: Redox Properties, Large Zero-Field Splittings, and Single-Ion Magnets von Bamberger, Heiko, Albold, Uta, Dubnická Midlíková, Jana, Su, Cheng-Yong, Deibel, Naina, Hunger, David, Hallmen, Philipp P, Neugebauer, Petr, Beerhues, Julia, Demeshko, Serhiy, Meyer, Franc, Sarkar, Biprajit, van Slageren, Joris

“… Metal complexes of 1,2-diamidobenzenes have been long studied because of their intriguing redox properties and electronic structures. We present here a series …”
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Magnetic Anisotropy Switch: Easy Axis to Easy Plane Conversion and Vice Versa von Perfetti, Mauro, Sørensen, Mikkel A., Hansen, Ursula B., Bamberger, Heiko, Lenz, Samuel, Hallmen, Philipp P., Fennell, Tom, Simeoni, Giovanna G., Arauzo, Ana, Bartolomé, Juan, Bartolomé, Elena, Lefmann, Kim, Weihe, Høgni, Slageren, Joris, Bendix, Jesper

“… The rational design of the magnetic anisotropy of molecular materials constitutes a goal of primary importance in molecular magnetism. Indeed, the applications …”
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Strong Exchange Couplings Drastically Slow Down Magnetization Relaxation in an Air‐Stable Cobalt(II)‐Radical Single‐Molecule Magnet (SMM) von Albold, Uta, Bamberger, Heiko, Hallmen, Philipp P., van Slageren, Joris, Sarkar, Biprajit

“… The energy barrier leading to magnetic bistability in molecular clusters is determined by the magnetic anisotropy of the cluster constituents. By incorporating …”
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Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr) von Meisner, Jan, Hallmen, Philipp P, Kästner, Johannes, Rauhut, Guntram

“… The vibrational spectra of simple CH3 +-Rg (Rg = He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction theory relying on …”
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Chromium(iii)-based potential molecular quantum bits with long coherence times von Lenz, Samuel, Bamberger, Heiko, Hallmen, Philipp P, Thiebes, Yannick, Otto, Sven, Heinze, Katja, van Slageren, Joris

“… Molecular quantum bits based on copper(ii) or vanadium(iv) have been shown to possess long coherence times on multiple occasions. In contrast, studies in which …”
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N2 Binding to the FeMo-Cofactor of Nitrogenase von Hallmen, Philipp P., Kästner, Johannes

“… Nitrogenase converts gaseous dinitrogen into biologically accessible ammonia. The binding of N2 to a reduced and protonated form of the FeMo‐cofactor of …”
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Vibrational analysis of methyl cation-Rare gas atom complexes: CH 3 + -Rg (Rg = He, Ne, Ar, Kr) von Meisner, Jan, Hallmen, Philipp P, Kästner, Johannes, Rauhut, Guntram

“… The vibrational spectra of simple CH -Rg (Rg = He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction theory relying on …”
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Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes von Hallmen, Philipp P, Werner, Hans-Joachim, Kats, Daniel, Lenz, Samuel, Rauhut, Guntram, Stoll, Hermann, van Slageren, Joris

“… Ab initio calculations of the magnetic exchange in polynuclear lanthanide complexes are very challenging and often not feasible, due to large active spaces, …”
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Spectroscopic Determination of the Electronic Structure of a Uranium Single‐Ion Magnet von Coutinho, Joana T., Perfetti, Mauro, Baldoví, José J., Antunes, Maria A., Hallmen, Philipp P., Bamberger, Heiko, Crassee, Iris, Orlita, Milan, Almeida, Manuel, van Slageren, Joris, Pereira, Laura C. J.

“… Early actinide ions have large spin‐orbit couplings and crystal field interactions, leading to large anisotropies. The success in using actinides as …”
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Drastische Verlangsamung der magnetischen Relaxation durch starke Austauschkopplungen in einem luftstabilen, radikalverbrückten Cobalt(II)‐Einzelmolekülmagneten von Albold, Uta, Bamberger, Heiko, Hallmen, Philipp P., van Slageren, Joris, Sarkar, Biprajit

“… Die zur magnetischen Bistabilität führende Energiebarriere wird in molekularen Clustern durch die magnetische Anisotropie der einzelnen Komponenten des …”
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N 2 Binding to the FeMo‐Cofactor of Nitrogenase von Hallmen, Philipp P., Kästner, Johannes

“… Nitrogenase converts gaseous dinitrogen into biologically accessible ammonia. The binding of N 2 to a reduced and protonated form of the FeMo‐cofactor of …”
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Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexesElectronic supplementary information (ESI) available: Experimental procedures, crystallography, magnetic properties measurements, and ab initio details. CCDC 1568172-1568175. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04873d von Zhang, Peng, Perfetti, Mauro, Kern, Michal, Hallmen, Philipp P, Ungur, Liviu, Lenz, Samuel, Ringenberg, Mark R, Frey, Wolfgang, Stoll, Hermann, Rauhut, Guntram, van Slageren, Joris

“… Tetraoxolene radical-bridged lanthanide SMM systems were prepared for the first time by reduction of the respective neutral compounds. Magnetic measurements …”
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Potential energy surface interpolation with neural networks for instanton rate calculations von Cooper, April M, Hallmen, Philipp P, Kästner, Johannes

“… Artificial neural networks are used to fit a potential energy surface. We demonstrate the benefits of using not only energies, but also their first and second …”
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Vibrational analysis of methyl cation - rare gas atom complexes: CH\(_3^+\)-Rg (Rg=He, Ne, Ar, Kr) von Meisner, Jan, Hallmen, Philipp P, Kästner, Johannes, Rauhut, Guntram

“… The vibrational spectra of simple CH\(_3^+\)-Rg (Rg=He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction (VCI) theory relying …”
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