Reduced density-matrix functionals from many-particle theory
Schade, Robert, Kamil, Ebad, Blöchl, Peter
Published in The European physical journal. ST, Special topics (01.07.2017)
Published in The European physical journal. ST, Special topics (01.07.2017)
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Journal Article
A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes
Römer, Anton, Hasecke, Lukas, Blöchl, Peter, Mata, Ricardo A
Published in Molecules (Basel, Switzerland) (06.11.2020)
Published in Molecules (Basel, Switzerland) (06.11.2020)
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Journal Article
Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory
Kästner, Johannes, Blöchl, Peter E
Published in Journal of the American Chemical Society (14.03.2007)
Published in Journal of the American Chemical Society (14.03.2007)
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Journal Article
The interface between silicon and a high- k oxide
Blöchl, Peter E, Först, Clemens J, Ashman, Christopher R, Schwarz, Karlheinz
Published in Nature (01.01.2004)
Published in Nature (01.01.2004)
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Journal Article
Projector augmented wave method:ab initio molecular dynamics with full wave functions
Blöchl, Peter E., Först, Clemens J., Schimpl, Johannes
Published in Bulletin of materials science (01.01.2003)
Published in Bulletin of materials science (01.01.2003)
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Journal Article
In Situ Electrochemical Electron Microscopy Study of Oxygen Evolution Activity of Doped Manganite Perovskites
Raabe, Stephanie, Mierwaldt, Daniel, Ciston, Jim, Uijttewaal, Matthé, Stein, Helge, Hoffmann, Jörg, Zhu, Yimei, Blöchl, Peter, Jooss, Christian
Published in Advanced functional materials (21.08.2012)
Published in Advanced functional materials (21.08.2012)
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Journal Article
Dynamic observation of manganese adatom mobility at perovskite oxide catalyst interfaces with water
Lole, Gaurav, Roddatis, Vladimir, Ross, Ulrich, Risch, Marcel, Meyer, Tobias, Rump, Lukas, Geppert, Janis, Wartner, Garlef, Blöchl, Peter, Jooss, Christian
Published in Communications materials (24.09.2020)
Published in Communications materials (24.09.2020)
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Journal Article
Nitrogen Binding to the FeMo-Cofactor of Nitrogenase
Schimpl, Johannes, Petrilli, Helena M, Blöchl, Peter E
Published in Journal of the American Chemical Society (24.12.2003)
Published in Journal of the American Chemical Society (24.12.2003)
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Journal Article
Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase
Kästner, Johannes, Hemmen, Sascha, Blöchl, Peter E
Published in The Journal of chemical physics (15.08.2005)
Published in The Journal of chemical physics (15.08.2005)
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Journal Article
Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies
Senn, Hans Martin, Blöchl, Peter E, Togni, Antonio
Published in Journal of the American Chemical Society (03.05.2000)
Published in Journal of the American Chemical Society (03.05.2000)
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Journal Article
Structural and electronic properties of the interface between the high-k Oxide LaAlO3 and Si(001)
Först, Clemens J, Schwarz, Karlheinz, Blöchl, Peter E
Published in Physical review letters (23.09.2005)
Published in Physical review letters (23.09.2005)
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Journal Article
A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis
Woo, Tom K, Margl, Peter M, Blöchl, Peter E, Ziegler, Tom
Published in The journal of physical chemistry. B (02.10.1997)
Published in The journal of physical chemistry. B (02.10.1997)
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Journal Article