Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics TrajectoriesBrehm, Martin ; Kirchner, BarbaraJournal of chemical information and modeling, 2011-08, Vol.51 (8), p.2007-2023 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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2 |
Material Type: Artigo
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The Ionic Product of Water in the Eye of the Quantum Cluster EquilibriumKirchner, Barbara ; Ingenmey, Johannes ; von Domaros, Michael ; Perlt, EvaMolecules (Basel, Switzerland), 2022-02, Vol.27 (4), p.1286 [Periódico revisado por pares]Switzerland: MDPI AGTexto completo disponível |
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3 |
Material Type: Artigo
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Ring-Opening Reaction of 1-Phospha-2-Azanorbornenes via P-N Bond Cleavage and Reversibility StudiesRamazanova, Kyzgaldak ; Müller, Anna Karina ; Lönnecke, Peter ; Hollóczki, Oldamur ; Kirchner, Barbara ; Hey-Hawkins, EvamarieMolecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7163 [Periódico revisado por pares]Basel: MDPI AGTexto completo disponível |
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4 |
Material Type: Artigo
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Theoretical bioinorganic chemistry: the electronic structure makes a differenceKirchner, Barbara ; Wennmohs, Frank ; Ye, Shengfa ; Neese, FrankCurrent opinion in chemical biology, 2007-04, Vol.11 (2), p.134-141 [Periódico revisado por pares]England: Elsevier LtdTexto completo disponível |
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5 |
Material Type: Artigo
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Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide HydrogenationFickenscher, Zeno B G ; Lönnecke, Peter ; Müller, Anna K ; Hollóczki, Oldamur ; Kirchner, Barbara ; Hey-Hawkins, EvamarieMolecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2574 [Periódico revisado por pares]Switzerland: MDPI AGTexto completo disponível |
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6 |
Material Type: Artigo
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Multiresolution calculation of ionic liquidsKirchner, Barbara ; Hollóczki, Oldamur ; Canongia Lopes, José Nuno ; Pádua, Agílio A. H.Wiley interdisciplinary reviews. Computational molecular science, 2015-03, Vol.5 (2), p.202-214 [Periódico revisado por pares]Hoboken, USA: Wiley Periodicals, IncTexto completo disponível |
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7 |
Material Type: Artigo
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CONANNovel Tool to Create and Analyze Liquids in Confined SpaceDick, Leonard ; Kirchner, BarbaraJournal of chemical information and modeling, 2023-11, Vol.63 (21), p.6706-6716 [Periódico revisado por pares]Washington: American Chemical SocietyTexto completo disponível |
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8 |
Material Type: Artigo
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Comparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactionsBrüssel, Marc ; di Dio, Philipp J ; Muñiz, Kilian ; Kirchner, BarbaraInternational journal of molecular sciences, 2011-02, Vol.12 (2), p.1389-1409 [Periódico revisado por pares]Switzerland: MDPI AGTexto completo disponível |
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9 |
Material Type: Artigo
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Cluster Analysis in Liquids: A Novel Tool in TRAVISFrömbgen, Tom ; Blasius, Jan ; Alizadeh, Vahideh ; Chaumont, Alain ; Brehm, Martin ; Kirchner, BarbaraJournal of chemical information and modeling, 2022-11, Vol.62 (22), p.5634-5644 [Periódico revisado por pares]Washington: American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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TiCl4 Dissolved in Ionic Liquid Mixtures from ab Initio Molecular Dynamics SimulationsEsser, Lars ; Macchieraldo, Roberto ; Elfgen, Roman ; Sieland, Melanie ; Smarsly, Bernd Michael ; Kirchner, BarbaraMolecules (Basel, Switzerland), 2020-12, Vol.26 (1) [Periódico revisado por pares]Texto completo disponível |