Skip to contents Kohanoff, Jorge José [Author] Electronic structure calculations for solids and molecules : theory and computational methods Books Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Cambridge: Cambridge University Press, 2006 Neise, Carsten [Author] Magnetic Properties Studied by Density Functional Calculations Including Orbital Polarisation Corrections Books Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. 2010 [erschienen] 2011 Grosch, Mario [Author] ; Weigand, Wolfgang [Other]; Robl, Christian [Other] Activation of C1 compounds by iron and mackinawite under prebiotic conditions Books View online Schließen > Access https://d-nb.info/1270078607/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Jena: Friedrich-Schiller-Universität Jena, 2022 Boeck, Sixten [Author] Development and application of the S-PHI-nX library : first principles calculations of thermodynamic properties of III-V semiconductors Books View online Schließen > Access https://d-nb.info/99806761X/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Zhou, Zheng [Author]; Zhu, Yikun [Author]; Wei, Zheng [Author]; Bergner, John [Author]; Neiß, Christian [Author]; Doloczki, Susanne [Author]; Görling, Andreas [Author]; Kivala, Milan [Author]; Petrukhina, Marina A. [Author] Reduction of π-expanded cyclooctatetraene with lithium : stabilization of the tetra-anion through internal Li+ coordination Articles View online Schließen > Access https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202013353 Full access (via DOI) Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. 2021 Published in: Angewandte Chemie. International edition ; 60(2021), 7, Seite 3510-3514 Mooßen, Oliver [Author] ; Dolg, Michael [Other]; Hanrath, Michael [Other] Interpretation of ab initio Calculations of Cerium Compounds and Predictive Power of Density Functional Theory Calculations for Iodine Catalysis Books View online Schließen > Access https://d-nb.info/1162273518/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Köln: Universitäts- und Stadtbibliothek Köln, 2018 Kwapień, Karolina [Author] ; Sauer, Joachim [Degree supervisor]; Freund, Hans-Joachim [Degree supervisor] Acitve sites for methane activation in MgO and Li doped MgO Books View online Schließen > Access https://d-nb.info/1021720453/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Berlin: Humboldt Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2012 Ramanantoanina, Harry [Author]; Urland, Werner [Author]; Cimpoesu, Fanica [Author]; Daul, Claude [Author] Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+ - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2203 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Cambridge : Royal Society of Chemistry, 2013 Published in: Physical Chemistry Chemical Physics 15 (2013), Nr. 33 Meyer, J. [Author]; Bredow, T. [Author]; Tegenkamp, Christoph [Author]; Pfnür, Herbert [Author] Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2788 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. College Park, MD : American Institute of Physics, 2006 Published in: Journal of Chemical Physics 125 (2006), Nr. 19 Richter, Manuel [Author]; Kim, Seo-Jin [Author]; Koepernik, Klaus [Author]; Rosner, Helge [Author]; Möbius, Arnulf [Author] Accuracy and Precision in Electronic Structure Computation: Wien2k and FPLO - [published Version] Articles View online Schließen > Links https://oa.tib.eu/renate/handle/123456789/9726 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Basel : MDPI, 2022 Published in: Computation : open access journal 10 (2022), Nr. 2 Borrmann, Fabian [Author]; Tsuda, Takuya [Author]; Guskova, Olga [Author]; Kiriy, Nataliya [Author]; Hoffmann, Cedric [Author]; Neusser, David [Author]; Ludwigs, Sabine [Author]; Lappan, Uwe [Author]; Simon, Frank [Author]; Geisler, Martin [Author]; Debnath, Bipasha [Author]; Krupskaya, Yulia [Author]; Al‐Hussein, Mahmoud [Author]; Kiriy, Anton [Author] Charge‐Compensated N‐Doped π ‐Conjugated Polymers: Toward both Thermodynamic Stability of N‐Doped States in Water and High Electron Conductivity - [published Version] Articles View online Schließen > Links https://oa.tib.eu/renate/handle/123456789/11829 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Weinheim : Wiley-VCH, 2022 Published in: Advanced science 9 (2022), Nr. 31 Boston, Geanne M. R. [Author]; Frank, Irmgard [Author]; Butenschön, Holger [Author] Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study - [published Version] Articles View online Schließen > Links https://www.repo.uni-hannover.de/handle/123456789/15079 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. New York, NY : Wiley-VCH, 2021 Published in: Helvetica Chimica Acta 104 (2021), Nr. 4 ; Helvetica Chimica Acta Kümmerle, E. [Author]; Pomplun, E. [Author] Stability and structure of 5-tellurouracil cations Articles View online Schließen > Access Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Elsevier, 2009 Published in: Journal of molecular structure / Theochem 895, 26 - 29 (2009). doi:10.1016/j.theochem.2008.10.016 Reuvekamp, Patrick Gerald [Author] ; Keimer, Bernhard [Degree supervisor] Investigation into the magnetic and the structural properties of two low-dimensional antiferromagnets TiPO4 and CrOCl Books View online Schließen > Access https://d-nb.info/1063334845/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Stuttgart: Universitätsbibliothek der Universität Stuttgart, 2014 Sellschopp, Kai [Author] Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations Books View online Schließen > Access https://d-nb.info/1243584912/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Hamburg: Universitätsbibliothek der Technischen Universität Hamburg-Harburg, 2021 Neise, Carsten [Author] ; Eschrig, Helmut [Degree supervisor]; Ebert, Hubert [Degree supervisor] Magnetic Properties Studied by Density Functional Calculations Including Orbital Polarisation Corrections Books View online Schließen > Access https://d-nb.info/1067189416/34 More information on the full text (kostenfrei) Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Dresden: Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden; Dresden: Technische Universität Dresden, 2011 Strassner, Nina M. [Author]; Stipurin, Sergej [Author]; Koželj, Primož [Author]; Grin, Yuri [Author]; Strassner, Thomas [Author] Electronic Structure and Magnetic Properties of a High-Spin MnIII Complex : [Mn(mesacac)3] (mesacac = 1,3-Bis(2,4,6-trimethylphenyl)-propane-1,3-dionato) Articles View online Schließen > Links https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-898676 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Weinheim : Wiley-VCH, [2024] Materlik, Robin [Author]; Künneth, Christopher [Author]; Falkowski, Max [Author]; Mikolajick, Thomas [Author]; Kersch, Alfred [Author] Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO₂ : a first principles study Articles View online Schließen > Links https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-804217 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Melville, NY : AIP Publishing, [2023] Kümmerle, E.A. [Author]; Pomplun, E. [Author] Stability and structure of 5-telluro-2'-deoxyuridine and 5-telluro-2'-deoxyuridine-3',5'-biphosphate cations Articles View online Schließen > Access Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Elsevier, 2010 Published in: Journal of molecular structure / Theochem 949, (2010). doi:10.1016/j.theochem.2010.02.031 ; Journal of Molecular Structure: THEOCHEM 2010 Bredow, Thomas [Author]; Heitjans, Paul [Author]; Wilkening, Martin [Author] Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2255 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. College Park, ML : American Institute of Physics Inc., 2004 Published in: Physical Review B 70 (2004), Nr. 11
Kohanoff, Jorge José [Author] Electronic structure calculations for solids and molecules : theory and computational methods Books Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Cambridge: Cambridge University Press, 2006
Neise, Carsten [Author] Magnetic Properties Studied by Density Functional Calculations Including Orbital Polarisation Corrections Books Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. 2010 [erschienen] 2011
Grosch, Mario [Author] ; Weigand, Wolfgang [Other]; Robl, Christian [Other] Activation of C1 compounds by iron and mackinawite under prebiotic conditions Books View online Schließen > Access https://d-nb.info/1270078607/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Jena: Friedrich-Schiller-Universität Jena, 2022
Boeck, Sixten [Author] Development and application of the S-PHI-nX library : first principles calculations of thermodynamic properties of III-V semiconductors Books View online Schließen > Access https://d-nb.info/99806761X/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this.
Zhou, Zheng [Author]; Zhu, Yikun [Author]; Wei, Zheng [Author]; Bergner, John [Author]; Neiß, Christian [Author]; Doloczki, Susanne [Author]; Görling, Andreas [Author]; Kivala, Milan [Author]; Petrukhina, Marina A. [Author] Reduction of π-expanded cyclooctatetraene with lithium : stabilization of the tetra-anion through internal Li+ coordination Articles View online Schließen > Access https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202013353 Full access (via DOI) Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. 2021 Published in: Angewandte Chemie. International edition ; 60(2021), 7, Seite 3510-3514
> Access https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202013353 Full access (via DOI) Show more show less
Mooßen, Oliver [Author] ; Dolg, Michael [Other]; Hanrath, Michael [Other] Interpretation of ab initio Calculations of Cerium Compounds and Predictive Power of Density Functional Theory Calculations for Iodine Catalysis Books View online Schließen > Access https://d-nb.info/1162273518/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Köln: Universitäts- und Stadtbibliothek Köln, 2018
Kwapień, Karolina [Author] ; Sauer, Joachim [Degree supervisor]; Freund, Hans-Joachim [Degree supervisor] Acitve sites for methane activation in MgO and Li doped MgO Books View online Schließen > Access https://d-nb.info/1021720453/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Berlin: Humboldt Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2012
Ramanantoanina, Harry [Author]; Urland, Werner [Author]; Cimpoesu, Fanica [Author]; Daul, Claude [Author] Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+ - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2203 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Cambridge : Royal Society of Chemistry, 2013 Published in: Physical Chemistry Chemical Physics 15 (2013), Nr. 33
Meyer, J. [Author]; Bredow, T. [Author]; Tegenkamp, Christoph [Author]; Pfnür, Herbert [Author] Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2788 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. College Park, MD : American Institute of Physics, 2006 Published in: Journal of Chemical Physics 125 (2006), Nr. 19
Richter, Manuel [Author]; Kim, Seo-Jin [Author]; Koepernik, Klaus [Author]; Rosner, Helge [Author]; Möbius, Arnulf [Author] Accuracy and Precision in Electronic Structure Computation: Wien2k and FPLO - [published Version] Articles View online Schließen > Links https://oa.tib.eu/renate/handle/123456789/9726 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Basel : MDPI, 2022 Published in: Computation : open access journal 10 (2022), Nr. 2
Borrmann, Fabian [Author]; Tsuda, Takuya [Author]; Guskova, Olga [Author]; Kiriy, Nataliya [Author]; Hoffmann, Cedric [Author]; Neusser, David [Author]; Ludwigs, Sabine [Author]; Lappan, Uwe [Author]; Simon, Frank [Author]; Geisler, Martin [Author]; Debnath, Bipasha [Author]; Krupskaya, Yulia [Author]; Al‐Hussein, Mahmoud [Author]; Kiriy, Anton [Author] Charge‐Compensated N‐Doped π ‐Conjugated Polymers: Toward both Thermodynamic Stability of N‐Doped States in Water and High Electron Conductivity - [published Version] Articles View online Schließen > Links https://oa.tib.eu/renate/handle/123456789/11829 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Weinheim : Wiley-VCH, 2022 Published in: Advanced science 9 (2022), Nr. 31
Boston, Geanne M. R. [Author]; Frank, Irmgard [Author]; Butenschön, Holger [Author] Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study - [published Version] Articles View online Schließen > Links https://www.repo.uni-hannover.de/handle/123456789/15079 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. New York, NY : Wiley-VCH, 2021 Published in: Helvetica Chimica Acta 104 (2021), Nr. 4 ; Helvetica Chimica Acta
Kümmerle, E. [Author]; Pomplun, E. [Author] Stability and structure of 5-tellurouracil cations Articles View online Schließen > Access Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Elsevier, 2009 Published in: Journal of molecular structure / Theochem 895, 26 - 29 (2009). doi:10.1016/j.theochem.2008.10.016
Reuvekamp, Patrick Gerald [Author] ; Keimer, Bernhard [Degree supervisor] Investigation into the magnetic and the structural properties of two low-dimensional antiferromagnets TiPO4 and CrOCl Books View online Schließen > Access https://d-nb.info/1063334845/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Stuttgart: Universitätsbibliothek der Universität Stuttgart, 2014
Sellschopp, Kai [Author] Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations Books View online Schließen > Access https://d-nb.info/1243584912/34 kostenfrei Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Hamburg: Universitätsbibliothek der Technischen Universität Hamburg-Harburg, 2021
Neise, Carsten [Author] ; Eschrig, Helmut [Degree supervisor]; Ebert, Hubert [Degree supervisor] Magnetic Properties Studied by Density Functional Calculations Including Orbital Polarisation Corrections Books View online Schließen > Access https://d-nb.info/1067189416/34 More information on the full text (kostenfrei) Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Dresden: Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden; Dresden: Technische Universität Dresden, 2011
> Access https://d-nb.info/1067189416/34 More information on the full text (kostenfrei) Show more show less
Strassner, Nina M. [Author]; Stipurin, Sergej [Author]; Koželj, Primož [Author]; Grin, Yuri [Author]; Strassner, Thomas [Author] Electronic Structure and Magnetic Properties of a High-Spin MnIII Complex : [Mn(mesacac)3] (mesacac = 1,3-Bis(2,4,6-trimethylphenyl)-propane-1,3-dionato) Articles View online Schließen > Links https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-898676 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Weinheim : Wiley-VCH, [2024]
Materlik, Robin [Author]; Künneth, Christopher [Author]; Falkowski, Max [Author]; Mikolajick, Thomas [Author]; Kersch, Alfred [Author] Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO₂ : a first principles study Articles View online Schließen > Links https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa2-804217 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Melville, NY : AIP Publishing, [2023]
Kümmerle, E.A. [Author]; Pomplun, E. [Author] Stability and structure of 5-telluro-2'-deoxyuridine and 5-telluro-2'-deoxyuridine-3',5'-biphosphate cations Articles View online Schließen > Access Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. Elsevier, 2010 Published in: Journal of molecular structure / Theochem 949, (2010). doi:10.1016/j.theochem.2010.02.031 ; Journal of Molecular Structure: THEOCHEM 2010
Bredow, Thomas [Author]; Heitjans, Paul [Author]; Wilkening, Martin [Author] Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results - [published Version] Articles View online Schließen > Links http://www.repo.uni-hannover.de/handle/123456789/2255 Show more show less Close > Bookmarks You can manage bookmarks using lists, please log in to your user account for this. College Park, ML : American Institute of Physics Inc., 2004 Published in: Physical Review B 70 (2004), Nr. 11
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