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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 |
2 |
Material Type: Artigo
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Complex Structural and Dynamical Interplay of Cyano-Based Ionic LiquidsWeber, Henry ; Kirchner, BarbaraThe journal of physical chemistry. B, 2016-03, Vol.120 (9), p.2471-2483 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
3 |
Material Type: Artigo
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Charge Spreading in Deep Eutectic SolventsZahn, Stefan ; Kirchner, Barbara ; Mollenhauer, DoreenChemphyschem, 2016-11, Vol.17 (21), p.3354-3358 [Periódico revisado por pares]Germany: Blackwell Publishing LtdTexto completo disponível |
4 |
Material Type: Artigo
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On the origin of ionicity in ionic liquids. Ion pairing versus charge transferHollóczki, Oldamur ; Malberg, Friedrich ; Welton, Tom ; Kirchner, BarbaraPhysical chemistry chemical physics : PCCP, 2014-08, Vol.16 (32), p.16880-16890 [Periódico revisado por pares]EnglandTexto completo disponível |
5 |
Material Type: Artigo
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Performance of dispersion-corrected density functional theory for the interactions in ionic liquidsGrimme, Stefan ; Hujo, Waldemar ; Kirchner, BarbaraPhysical chemistry chemical physics : PCCP, 2012-04, Vol.14 (14), p.4875-4883 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
6 |
Material Type: Artigo
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Computing vibrational spectra from ab initio molecular dynamicsThomas, Martin ; Brehm, Martin ; Fligg, Reinhold ; Vöhringer, Peter ; Kirchner, BarbaraPhysical chemistry chemical physics : PCCP, 2013-05, Vol.15 (18), p.668-6622 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
7 |
Material Type: Artigo
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Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid ElectrolytesRay, Promit ; Balducci, Andrea ; Kirchner, BarbaraThe journal of physical chemistry. B, 2018-11, Vol.122 (46), p.10535-10547 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
8 |
Material Type: Artigo
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Tuning the Carbon Dioxide Absorption in Amino Acid Ionic LiquidsFiraha, Dzmitry S. ; Kirchner, BarbaraChemSusChem, 2016-07, Vol.9 (13), p.1591-1599 [Periódico revisado por pares]Germany: Blackwell Publishing LtdTexto completo disponível |
9 |
Material Type: Artigo
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Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic LiquidsBrehm, Martin ; Weber, Henry ; Thomas, Martin ; Hollóczki, Oldamur ; Kirchner, BarbaraChemphyschem, 2015-10, Vol.16 (15), p.3271-3277 [Periódico revisado por pares]Germany: Blackwell Publishing LtdTexto completo disponível |
10 |
Material Type: Artigo
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Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ( [ CH 3 NH 3 ] [ NO 3 ] ) from ab initio molecular dynamics simulationsZahn, Stefan ; Thar, Jens ; Kirchner, BarbaraThe Journal of chemical physics, 2010-03, Vol.132 (12), p.124506-124506-13 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |