Oral Presentations

• Clemens J. Först, Loschmidt-Preis 2005
  of the Chemical Physical Society (Austria) for the Dissertation entitled "Computational Materials Science: Oxide Semiconductor Interface And Atomic Fragments for the Description of Condensed Matter", Nov. 30, 2005.


• Clemens J. Först, Förderpreis 2005
  of the "Verein von Freunden der TU Clausthal" for his dissertation entitled "Computational Materials Science: Oxide Semiconductor Interface And Atomic Fragments for the Description of Condensed Matter", Oct 28, 2005


• Clemens J. Först, Young Scientist Award in Recognition of Best Paper
  presented in Symposium A of the E-MRS Spring Meeting Strasbourg, France, Jun.18-21, 2002

Submitted

• "Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation"
  P.E. Blöchl and C. Först,
  arXiv::2203.07245.

• "Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods"
  M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner P. E. Blöchl
  The Journal of Chemical Physics, 156, 234109 (2022), arXiv:2203.07245.

• "Hydrogen-related defects in titanium dioxide at the interface to palladium"
  Mohsen Sotoudeh, Marian David Bongers-Loth, Vladimir Roddatis, Jakub Cizek, Carsten Nowak, Martin Wenderoth, P. E. Blöchl and Astrid Pundt
  Phys. Rev. Materials 5, 125802 (2021), arXiv:2112.05953.


• "Orbital order phase transition in Pr_1-xCa_xMnO₃ probed by photovoltaics"
  B. Kressdorf, T. Meyer, M. ten Brink, C. Seick, S. Melles, N. Ottinger, T. Titze, H. Meer, A. Weisser, J. Hoffmann, S. Mathias, H. Ulrichs, D. Steil, M. Seibt, P. E. Blöchl and C. Jooss
  Phys. Rev. B 103, 235122 (2021), arXiv:2011.02990.

• "Ultrafast spin-nematic and ferroelectric phase transitions induced by femto-second light pulses"
  Sangeeta Rajpurohit, Liang Z. Tan, Christian Jooss and P. E. Blöchl
  Phys. Rev. B 102, 174430 (2020), arXiv:2007.14662


• "Evolution of the magnetic and polaronic order of Pr_1/2Ca_1/2MnO₃ following an ultrashort light puls"
  S. Rajpurohit, Ch. Jooss and P.E. Blöchl,
  Phys. Rev. B, 102, 014302 (2020), arXiv:1907.08096


• "Room temperature hot polaron photovoltaics in the charge ordered state of a layered perovskite oxide heterojunction"
  B. Kressdorf, T.Meyer, A. Belenchuk, O. Shapoval, M. ten Brink, S. Melles, U. Ross, J. Hoffmann, V. Moshnyaga, M. Seibt, P. Blöchl, and C. Jooss"
  Phys. Rev. Applied 14, 054006 (2020)


• "Dynamic observation of manganese adatom mobility at perovskite oxide catalyst interfaces with water"
  G. Lole, V. Roddatis, U. Ross, M. Risch, T. Meyer, L. Rump, J. Geppert, G. Wartner, P. Blöchl and Ch. Jooss,
  Commun. Mater. 1, 68 (2020)


• "Predicting oxidation and spin states by high-dimensional neural networks: applications to lithium manganese oxide spinels"
  M. Eckhoff, K.N. Lausch, P.E. Blöchl and J. Behler
  J. Chem. Phys. 153, 164107 (2020). arXiv:2007.00335


• "A criticial view on e_g occupancy as a descriptor for oxygen evolution catalytic activity in LiMn₂O₄ nanoparticles"
  Florian Schönewald, Marco Eckhoff, Max Baumung, Marcel Risch, Peter E. Blöchl, Jörg Behler, and Cynthia A. Volkert
  arXiv:2007.04217.


• "Closing the Gap between Theory and Experiment for Lithium Manganese Oxide Spinels Using a High-Dimensional Neural Network Potential"
  M. Eckhoff, F. Schönewald, M. Risch, C. A. Volkert, P.E. Blöchl and J. Behler
  Phys. Rev. B 102, 174102. arXiv:2007.00327


• "A review of density functional models for the description of Fe(II) spin crossover complexes"
  A. Römer, L. Hasecke, P. Blöchl and R.A. Mata
  Molecules 25, 5176 (2020)


• "A Hybrid density functional theory benchmark study on lithium manganese oxides"
  M. Eckhoff, P.E. Blöchl and J. Behler
  Phys. Rev. B 101, 205113 (2020), arXiv:2001.10975.

• "Surface resonance of the (2x1) reconstructed lanthanum hexaboride (001)-cleavage plane: a combined STM and DFT study"
  P. Buchsteiner, F. Sohn, J. G. Horstmann, J. Voigt, M. Ciomaga Hatnean, G. Balakrishnan, C. Ropers, P. E. Blöchl and M. Wenderoth
  Phys. Rev. B 100, 205407 (2019), arXiv:1907.08096.

• "Density-functional study of half-metallicity and spin polarization in Fe_1-xT_xS₂ with T=Mn,Ni"
  A. Houari and P.E. Blöchl
  J. Phys. Cond. Matter 30, 305501 (2018), arXiv:1508.02191.


• "Adaptive cluster approximation for reduced density-matrix functional theory"
  R. Schade and P.E. Blöchl
  Phys. Rev. B, 97, 245131, (2018), arXiv:1612.06692.


• "Relaxation of photoexcitations in polaron-induced magnetic microstructures
  T. Köhler, S. Rajpurohit, O. Schumann, S. Paeckel, F. R. A. Biebl, M. Sotoudeh, S. C. Kramer, P. E. Blöchl, S. Kehrein, S. R. Manmana
  Phys. Rev. B, 97,235120 (2017), arXiv:1610.07246.

• "Reduced density-matrix functionals from many-particle theory"
  R. Schade, E. Kamil, and P.E. Blöchl
  Eur. Phys. J. Spec. Top., 226, 2677 (2017), https://doi.org/10.1140/epjst/e2017-70046-0


• "Electronic Structure of Pr_xCa_1-xMnO₃
  M. Sotoudeh, S. Rajpurohit, P.E. Blöchl, D. Mierwald, J. Norpoth, V. Roddatis, St. Mildner, B. Kressdorf, B. Ifland, C. Jooss
  Phys. Rev. B95, 235150 (2017), doi:10.1103/PhysRevB.95.235150
  arXiv:1610.07548.


• "Evolution of hot polaron states with a nanosecond lifetime in a manganite perovskite
  D. Raiser, S. Mildner, B. Ifland, M. Sotoudeh, P. E. Blöchl, S. Techert, C. Jooss
  Advanced Energy Materials 7, 1602174 (2017). doi:10.1002/aenm.201602174

• "Reduced density-matrix functionals applied to the Hubbard dimer"
  E. Kamil, R. Schade, Th. Pruschke and P. Blöchl
  Phys. Rev. B 93, 85141, (2016) doi:10.1103/PhysRevB.93.085141, arXiv:1509.01985.


• "Beam Matching: a method to study transport across multiple interfaces"
  D. Basu and P.E. Blöchl
  Phys. Stat. Solidi A 213, 635 (2016) doi:10.1002/pssa.201532488, arXiv:1511.05015.

• "Temperature- and doping dependent optical absorption in the small polaron system Pr_1-xCa_xMnO ₃"
  S. Mildner, J. Hoffmann, C. Jooss, P.E. Blöchl and S. Techert
  Phys. Rev. B 92, 35145 (2015). doi: 10.1103/PhysRevB.92.035145

• " Density-matrix functionals from Green's functions "
  P.E. Blöchl, Th. Pruschke and M. Potthoff,
  Phys. Rev. B 88, 205139 (2013) doi:10.1103/PhysRevB.88.205139; arXiv:1309.2406.


• " Magnetism of layered chromium sulfides MCrS₂ (M=Li, Na, K, Ag, and Au): A first-principles study "
  A. V. Ushakov, D. A. Kukusta, A. N. Yaresko, D. I. Khomskii,
  Physical Review B 87, 14418 (2013) doi:10.1103/PhysRevB.87.014418; arXiv:1210.5937.

• "In-situ electrochemical microscopy study of oxygen evolution activity of doped manganite perovskites"
  St. Raabe, D. Mierwaldt, J. Ciston, M. Uijttewaal, H. Stein, J. Hoffmann, Y. Zhu, P. Blöchl and Ch. Jooss,
  Advanced Functional Materials 22,3378 (2012). doi:10.1002/adfm.201103173

• "Method to include explicit correlations into density-functionl calculations based on density matrix functional theory";
  P.E. Blöchl, C.F.J Walther and T. Pruschke,
  Phys. Rev. B 84, 205101 (2011), doi:10.1103/PhysRevB.84.205101; arXiv:1107.4780.


• " Theory and practice of density-functional theory";
  P.E. Blöchl,
  in "The LDA+DMFT approach to strongly correlated materials", Eds. E. Pavarini, E. Koch, D. Vollhardt and A. Liechtenstein (FZJ Zentralbibliothek Verlag); arXiv:1108.1104. ( Autumn School Hands-on LDA+DMFT)

• "Dynamical dimer method for the determination of transition states with ab initio molecular dynamics"
  A. Poddey and P. E. Blöchl;
  J. Chem. Phys. 128, 44107 (2008); doi:10.1063/1.2826338; arXiv:0710.1578.

• "Modeling of growth of high-k oxides on semiconductors"
  C.J. Först, C.R. Ashman, K. Schwarz and P.E. Blöchl
  in "Advanced Gate Stacks on High Mobility Semiconductors", ed. by A. Dimoulas, E. Gusev, P. McIntyre, M. Heyns, Vol. 27 of Springer Series for Advanced Microelectronics (Springer-Verlag, 2007) p. 165; doi:10.1007/978-3-540-71491-0_7


• "Ammonia Production at the FeMo-Cofactor of Nitrogenaase: Results from Density-Functional Theory"
  J. Kästner and P.E. Blöchl
  J. Am. Chem Soc. 129, 2998 (2007); doi: 10.1021/ja068618h.

• " Molecular Design of Interfaces based on Density-Functional Simulations:"
  P.E. Blöchl, C.J. Först, C.R. Ashman, K. Schwarz, and A. Reyes Huamantinco
  Z. Anorg. Allg. Chem. 632, 2075 (2006); doi:10.1002/zaac.200670003.


• "Band Alignment at the La₂Hf₂O₇/(001)Si Interface"
  G. Seguini, S. Spiga, E. Bonera, M. Fanciulli, A. Reyes Huamantinco, C.J. Först, C.R. Ashman, P.E. Blöchl, A. Dimoulas, and G. Mavrou
  Applied Physics Letters 88, 202903 (2006). doi:10.1063/1.2204572.

• "Struktur, insbesondere Halbleiterstruktur, sowie Verfahren zur Herstellung einer Struktur"
  C.J. Först, C.R. Ashman and P.E. Blöchl,
  Deutsches Patent 10303875, erteilt am 22.Okt.2005.


• "Activation and protonation of Dinitrogen at the FeMo-Cofactor of Nitrogenase",
  Johannes Kästner, Sascha Hemmen and Peter E. Blöchl,
  J. Chem. Phys. 123, 74306 (2005). doi:10.1063/1.2008227 arXiv:q-bio/0507012


• "Structural and electronic properties of the interface between the high-k oxide LaAlO₃ and Si(001)"
  C.J. Först, K. Schwarz and P.E. Blöchl,
  Phys. Rev. Lett. 95,137602 (2005); doi:10.1103/PhysRevLett.95.137602, arXiv:cond-mat/0505013.


• "Towards an understanding of the workings of nitrogenase from DFT calculations" ,
  J. Kästner und P.E. Blöchl,
  ChemPhysChem 6, 1724 (2005). DOI: 10.1002/cphc.200400474


• "Mit dem Computer in die Nanowelt: Ab-initio Simulationen von der Biochemie zur Halbleitertechnologie",
  Peter E. Blöchl,
  Jahrbuch 2004 der Braunschweigischen Wissenschaftlichen Gesellschaft, (J. Cramer Verlag, Braunschweig, 2005), p59.


• "Ab-initio simulations on growth and interface properties of epitaxial high-k oxides on silicon",
  C.J. Först, C.R. Ashman, K. Schwarz and P.E. Blöchl,
  Microelectronic Engineering, 80, 402 (2005); doi:10.1016/j.mee.2005.04.100, arXiv:cond-mat/0504256.


• "A Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory"
  J. Kästner and P.E. Blöchl,
  Inorg. Chem., 44, 4568 (2005); doi:10.1021/ic0500311.


• "Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave method"
  Peter E. Blöchl, Johannes Kästner and Clemens J. Först,
  Book chapter submitted to "Handbook of Materials Modeling" Vol.1, R.Catlow, H. Shercliff and S. Yip Eds., p.63 (Springer, 2005); doi:10.1007/978-1-4020-3286-8_7, arXiv:cond-mat/0407205.


• "Pyrimidine-annulated Pyrrolobenzodiazepines. A New Ring System Related to Aspergillus Alkaloids."
  A. Schmidt, A. Gholipour Shilabin, J. C. Namyslo, M. Nieger, S. Hemmen,
  Eur. J. Org. Chem. 2005, 1781, (2005); doi:10.1002/ejoc.200400738.

• "Interaction of NaCl with solid water"
  A. Borodin, O. Höfft, U. Kahnert V. Kempter, A. Poddey, and P.E. Blöchl,
  J. Chem. Phys. 121, 9671 (2004) doi:10.1063/1.1805498.


• "Chemistry of La on the Si(001) surface from first principles"
  Christopher R. Ashman, Clemens J. Först, K. Schwarz and Peter E. Blöchl,
  Phys. Rev. B., 70,155330 (2004); doi:10.1103/PhysRevB.70.155330, arXiv:cond-mat/0405192
   
• "First-Principles Calculations of Strontium on Si(001)"
  Christopher R. Ashman, Clemens J. Först, K. Schwarz and Peter E. Blöchl,
  Phys. Rev. B 69, 75309 (2004); doi:10.1103/PhysRevB.69.075309, arXiv:cond-mat/0308621.


• "The interface between silicon and a high-k oxide"
  C.J. Först, C.R. Ashman, K. Schwarz and P.E. Blöchl,
  Nature 427, 53 (2004); doi:10.1038/nature02204, arXiv:cond-mat/0402173.


• "Borderline Cases in Density Functional Theory"
  L. Fritsche, J. Koller, Th. Reinert,
  Int. J. Quantum Chem., 100, 681 (2004)

• "Nitrogen Binding to the FeMo cofactor of Nitrogenase"
  Johannes Schimpl, Helena M. Petrilli, and P.E. Blöchl,
  J. Am. Chem. Soc. 125, 15772-15778 (2003). doi:10.1021/ja0367997
• "Molecular Mechanism of Nitrogen Binding: First steps"
  Johannes Schimpl, Helena M. Petrilli, and P.E. Blöchl,
  arXiv:physics/0304032.
• "Magnetic sensing unit for detecting nanometer scale displacements or flections"
  Peter Blöchl, Christophe Rossel and Michel Willemin,
  United States patent No. 6,611,140 B1, Date: Aug. 26 2003
• "Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH"
  S. Lebegue, B. Arnaud, M. Alouani and P.E. Blöchl,
  Phys. Rev. B 67, 155208 (2003). arXiv:cond-mat/0301320.
• "A New Look at the derivation of the Schrödinger Equation from Newtonian Mechanics"
  L. Fritsche and M. Haugk,
  Ann. Phys.(Leipzig) 12, 371 (2003).
• "DFT-Based Solution to the Gap Problem of Antiferromagnetic Transition Metal Oxides and Parent Compound High-T _c Superconductors"
  L. Fritsche, A.J.Pérez-Jiménez, and T.Reinert,
  Int.J.Quantum Chem. 91, 216 (2003)
• "Potentials in density functional theory and the importance of sum rules"
  L. Fritsche and J.Koller,
  J. Solid State Chem. 176, 652 (2003) doi:10.1016/j.jssc.2003.09.038.
   
• "Spectra and Spin Polarization of the Valence Band Auger Emission from Cr (1000) Surface"
  Yuan Jian-Min, L. Fritsche and J. Noffke,
  Chin. Phys.Lett. 20, 1864 (2003)
• "Heteroepitaxial Growth of High-K Oxides: Insights from first-principles calculations on Zr on Si(001)" (ps, pdf),
  Clemens J. Först, Peter E. Blöchl and Karlheinz Schwarz,
  Comp. Mater. Sci. 27, 70-74 (2003); arXiv:cond-mat/0309030
• "Struktur, insbesondere Halbleiterstruktur, sowie Verfahren zur Herstellung einer Struktur" ,
  Clemens J. Först, Christopher Ashman and Peter E. Blöchl,
  German Patent Application, Aktenzeichen 103 03 875.2 from Jan. 31, 2003.
  PCT application, Aktenzeichen PCT/DE2004/000038 from Jan. 15, 2004.
   
• "Ab-initio molecular dynamics with a continuum solvation model" ,
  Hans Martin Senn, Peter M. Margl, Rochus Schmid, Tom Ziegler and Peter E. Blöchl,
  J. Phys. Chem. 118, 1089 (2003)
• "The Projector augmented wave method: ab-initio molecular dynamics with full wavefunctions" (ps) (pdf),
  Peter E. Blöchl, Clemens J. Först and Johannes Schimpl,
  Bull. Mater. Sci. 26, 33 (2003); doi:10.1007/BF02712785, arXiv:cond-mat/0201015.

• "A Car-Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution" ,
  Bernd Ensing, Francesco Buda, Peter E. Blöchl and Evert Jan Baerends,
  Phys. Chem.Chem. Phys. 4, 3619 (2002).


• "Optical device with a defined total device stress and method for manufacturing it"
  Peter Blöchl, Gian-Luca Bona, Roland W. Germann, Horst Folkert, Ilana Massarek, Bert Jan offrein, Huub L. Salemink and Dorothea W. Wiesmann;
  United States patent No. 6,501,895 B1 Date: Dec.31, 2002


• "Second generation wave function thermostat for ab-initio molecular dynamics" ,
  Peter E. Blöchl, Phys. Rev. B., 65,104303 (2002)


• "LDA+U calculated electronic and structural Properties of NiO(001) and NiO(111) p(2x2) surfaces",
  O. Bengone M. Alouani, J. Hugel and P.E. Blöchl; European Materials Science Spring Meeting (E-MRS), Strasbourg, 5-8 Juin 2001
  Comput. Mater. Sci., *24*, 192-198 (2002).

• "Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation reaction" ,
  Bernd Ensing, Francesco Buda, Peter E. Blöchl and Evert J. Baerends
  Angew. Chem. 113, 2977 (2001), ibid., Angew. Chem. Int. Ed. 40, 2893-2985 (2001)


• "Solvation Effects on the SN2 Reaction between CH₃Cl and Cl- in Water" ,
  Bernd Ensing, Evert Jan Meijer, P.E. Blöchl and Evert Jan Baerends,
  J. Phys. Chem. A 105, 3300 (2001).

• "Defects in Silica related to Breakdown in Gate Oxides" ,
  Peter E. Blöchl,
  Proceedings of the 3rd Japan-Korea Joint Workshop on First-Principles Electronic Structure Calculations, Tsukuba, Japan (2000)
   
• More Publications by P.E. Blöchl
   
• Publications by L.Fritsche since 1994
   
• Presentations by L.Fritsche since 1994

• Abschlussbericht zum Forschungssemester SS2019, Peter E. Blöchl