Search Results - "Petersen, Thorben"

Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels by Petersen, Thorben, Bhattacharyya, Pritam, Rößler, Ulrich K., Hozoi, Liviu

“…The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. This may refer to orbital…”
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Dressed j eff-1/2 objects in mixed-valence lacunar spinel molybdates by Thorben Petersen, Lilian Prodan, Korbinian Geirhos, Hiroyuki Nakamura, István Kézsmárki, Liviu Hozoi

“…Abstract The lacunar-spinel chalcogenides exhibit magnetic centers in the form of transition-metal tetrahedra. On the basis of density-functional computations,…”
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How Correlations and Spin–Orbit Coupling Work within Extended Orbitals of Transition-Metal Tetrahedra of 4d/5d Lacunar Spinels by Petersen, Thorben, Prodan, Lilian, Tsurkan, Vladimir, Krug von Nidda, Hans-Albrecht, Kézsmárki, István, Rößler, Ulrich K, Hozoi, Liviu

“…Spin–orbit quartet ground states are associated with rich phenomenology, ranging from multipolar phases in f1 rare-earth borides to magnetism emerging through…”
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Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem by Petersen, Thorben, Rößler, Ulrich K., Hozoi, Liviu

“…The notion of strong electronic correlations arose in the context of d -metal oxides such as NiO but can be exemplified on systems as simple as the H 2…”
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Coulomb exchange as source of Kitaev and off-diagonal symmetric anisotropic couplings by Bhattacharyya, Pritam, Petersen, Thorben, Bogdanov, Nikolay A., Hozoi, Liviu

“…Exchange underpins the magnetic properties of quantum matter. In its most basic form, it occurs through the interplay of Pauli’s exclusion principle and…”
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Photodesorption of H 2 O from Anatase-TiO 2 (101): A Combined Quantum Chemical and Quantum Dynamical Study by Petersen, Thorben, Klüner, Thorsten

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The grounding problem for eternalism by Petersen, Thorben

“…In this paper, I develop an argument against eternalism, which is similar to the widely discussed grounding problem for presentism. It has recently been argued…”
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High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO^sub 2^-rutile (110) by Petersen, Thorben, Mitschker, Jan, Klüner, Thorsten

“…Through solving the time-dependent Schrödinger equation for the nuclear motion, quantum dynamical simulations of the water/TiO2-rutile (110) system were…”
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Photodesorption of H2O from Anatase-TiO2(101): A Combined Quantum Chemical and Quantum Dynamical Study by Petersen, Thorben, Klüner, Thorsten

“…A theoretical study to clarify the photodesorption process of water on anatase-TiO2(101) was pursued in this study using a combined approach based on quantum…”
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Dressed jeff-1/2 objects in mixed-valence lacunar spinel molybdates by Petersen, Thorben, Prodan, Lilian, Geirhos, Korbinian, Nakamura, Hiroyuki, Kézsmárki, István, Hozoi, Liviu

“…The lacunar-spinel chalcogenides exhibit magnetic centers in the form of transition-metal tetrahedra. On the basis of density-functional computations, the…”
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CD Stretching Modes are Sensitive to the Microenvironment in Ionic Liquids by Sieling, Thorben, Petersen, Thorben, Alpers, Torben, Christoffers, Jens, Klüner, Thorsten, Brand, Izabella

“…Knowledge of the structure of the electrical double layer in ionic liquids (IL) is crucial for their applications in electrochemical technologies. We report…”
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High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO2-rutile (110) by Petersen, Thorben, Mitschker, Jan, Klüner, Thorsten

“…[Display omitted] •Wave packet dynamics on 5D PES of H2O adsorption and excitation on TiO2(110).•Monitoring of the full photodissociation mechanism in the…”
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Dressed j eff -1/2 objects in mixed-valence lacunar spinel molybdates by Petersen, Thorben, Prodan, Lilian, Geirhos, Korbinian, Nakamura, Hiroyuki, Kézsmárki, István, Hozoi, Liviu

“…The lacunar-spinel chalcogenides exhibit magnetic centers in the form of transition-metal tetrahedra. On the basis of density-functional computations, the…”
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Quantum chemical insights into hexaboride electronic structures: correlations within the boron $p$-orbital subsystem by Petersen, Thorben, Rößler, Ulrich K, Hozoi, Liviu

“…Commun. Phys. 5, 214 (2022) The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems…”
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Kitaev-Heisenberg cobaltates: Coulomb exchange as leading nearest-neighbor interaction mechanism by Bhattacharyya, Pritam, Petersen, Thorben, Nishimoto, Satoshi, Hozoi, Liviu

“…A range of honeycomb Co oxide compounds has been proposed and investigated in the search for a topological Kitaev spin liquid. Analyzing the quantum chemistry…”
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Anisotropic Coulomb exchange as source of Kitaev and off-diagonal symmetric anisotropic couplings by Bhattacharyya, Pritam, Petersen, Thorben, Bogdanov, Nikolay A, Hozoi, Liviu

“…Commun. Phys. 7, 121 (2024) Exchange underpins the magnetic properties of quantum matter. In its most basic form, it occurs through the interplay of Pauli's…”
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Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels by Petersen, Thorben, Bhattacharyya, Pritam, Rößler, Ulrich K, Hozoi, Liviu

“…Nat. Commun. 14, 5218 (2023) The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. It may…”
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Spin-orbit excitons and electronic configuration of the $5d^4$ insulator Sr$_3$Ir$_2$O$_7$F$_2 by Porter, Zach, Sarte, Paul M, Petersen, Thorben, Upton, Mary H, Hozoi, Liviu, Wilson, Stephen D

“…Physical Review B 106, 115140 (2022) Here we report on the low-energy excitations within the paramagnetic spin-orbit insulator Sr$_3$Ir$_2$O$_7$F$_2$ studied…”
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Modeling H2O/Rutile-TiO2(110) Potential Energy Surfaces with Deep Networks by Oehmcke, Stefan, Teusch, Thomas, Petersen, Thorben, Kluner, Thorsten, Kramer, Oliver

“…Successful and cost-effective water splitting could be one of the most interesting energy sources of the future. The modification of the transition metal oxide…”
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Electronic and structural properties of RbCeX$_2$ (X$_2$: O$_2$, S$_2$, SeS, Se$_2$, TeSe, Te$_2$) by Ortiz, Brenden R, Bordelon, Mitchell M, Bhattacharyya, Pritam, Pokharel, Ganesh, Sarte, Paul M, Posthuma, Lorenzo, Petersen, Thorben, Eldeeb, Mohamed S, Granroth, Garrett E, Cruz, Clarina R. Dela, Calder, Stuart, Abernathy, Douglas L, Hozoi, Liviu, Wilson, Stephen D

“…Phys. Rev. Materials 6, 084402 (2022) Triangular lattice delafossite compounds built from magnetic lanthanide ions are a topic of recent interest due to their…”
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