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(61) Reversible Anion-Driven Switching of an Organic 2D Crystal at a Solid-Liquid Interface
Kang Cui, Kunal S. Mali, Xinliang Feng, Klaus Müllen, Michael Walter, Steven De Feyter, Stijn F. L. Mertens
accepted by Small (2017)
(60) Alkyl-substituted spiropyrans: Electronic effects, model compounds and synthesis of aliphatic main-chain copolymers
Simon Schmidt, Fabian Kempe, Oliver Brügner, Michael Walter, and Michael Sommer
Polymer Chemistry 8 (2017) 5407-5414
Abstract DOI: 10.1039/C7PY00987A
(59) Spectroscopic signatures of triplet states in acenes
Oliver Stauffert, Reyhaneh Ghassemizadeh, Michael Walter
J. Phys. B 50 (2017) 154007
Abstract DOI: 10.1088/1361-6455/aa7d2c
(58) The Atomic Simulation Environment — A Python library for working with atoms
Ask Larsen, Ask, Jens Mortensen, Jakob Blomqvist, Ivano Castelli, Rune Christensen, Marcin Dulak, Jesper Friis, Michael Groves, Bjork Hammer, Cory Hargus, Eric Hermes, Paul Jennings, Peter Jensen, James Kermode, John Kitchin, Esben Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jon Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, zhenhua Zeng, Karsten Jacobsen
J. Phys.: Condens. Matter 29 (2017) 273002
Abstract DOI: 10.1088/1361-648X/aa680e
(57) Substituent Correlations Characterized by Hammett Constants in the Spiropyran-Merocyanine Transition
Oliver Brügner, Thomas Reichenbach, Michael Sommer, Michael Walter
J. Phys. Chem A 121 (2017) 2683-2687
Abstract DOI: 10.1021/acs.jpca.7b01248
(56) Offset-corrected Δ-Kohn-Sham scheme for the prediction of X-ray photoelectron spectra of molecules and solids
Michael Walter, Michael Moseler, Lars Pastewka
Phys. Rev. B 94 (2016) 041112(R)
Abstract ArXiV DOI: 10.1103/PhysRevB.94.041112
(55) Chemical Substitution - alignment of the surface potentials for efficient charge transport in nanocrystalline TiO2 photocatalysts
Darinka Primc, Guobo Zeng, Richard Leute, Michael Walter, Leonhard Mayrhofer, and Markus Niederberger
Chem. Mat. 28 (2016) 4223-4230
AbstractDOI: 10.1021/acs.chemmater.6b00846
(54) Hydrogen Treated Anatase TiO2: A New Experimental Approach and Further Insights from Theory
Manan Mehta, Nisha Kodan, Sandeeep Kumar, Akshey Kaushal, Leonhard Mayrhofer, Michael Walter, Michael Moseler, Avishek Dey, Satheesh Krishnamurthy Suddhasatwa Basu, and Aadesh P. Singh
J. Mat. Chem. A 4 (2016) 2670-2681
Abstract DOI: 10.1039/C5TA07133J
(53) Activation and mechanochemical breaking of C-C bonds initiate wear of diamond (110) surfaces in contact with silica
Anke Peguiron, Gianpietro Moras, Michael Walter, Hiroshi Uetsuka, Lars Pastewka, Michael Moseler
Carbon 98 (2016) 474-483
Abstract DOI: 10.1016/j.carbon.2015.10.098
(52) Ultralow Friction of Steel Surfaces Using a 1,3-Diketone Lubricant in the Thin Film Lubrication Regime
Ke Li, Tobias Amann, Mathias List, Michael Walter, Michael Moseler, Andreas Kailer, and Jürgen Rühe Langmuir 31(2015) 11033-11039
Abstract DOI: 10.1021/acs.langmuir.5b02315
(51) Electrospun Black Titania Nanofibers: Influence of Hydrogen Plasma-Induced Disorder on the Electronic Structure and Photoelectrochemical Performance
A. Lepcha, C. Maccato, A. Mettenbörger, T. Andreu, L. Mayrhofer, M. Walter, S. Olthof, T.-P. Ruoko, A. Klein, M. Moseler, K. Meerholz, J. R. Morante, D. Barreca, and S. Mathur
J. Phys. Chem. C 119 (2015) 18835-18842
Abstract DOI: 10.1021/acs.jpcc.5b02767
(50) High Molecular Weight Mechanochromic Spiropyran Main Chain Copolymers via Reproducible Microwave-Assisted Suzuki Polycondensation
Lukas Metzler, Thomas Reichenbach, Oliver Brügner, Hartmut Komber, Florian Lombeck, Stefan Müllers, Ralf Hanselmann, Harald Hillebrecht, Michael Walter, Michael Sommer
Polym. Chem. 6 (2015) 3694-3707
Abstract DOI: 10.1039/C5PY00141B
(49) An old workhorse for new applications: Fe(dpm)3 as precursor for low-temperature PECVD of iron(III) oxide
G. Carraro, C. Maccatoa, A. Gasparotto, D. Barreca, M. Walter, L. Mayrhofer, M. Moseler, A. Venzo, R. Seraglia, C. Marega
Phys. Chem. Chem. Phys. 17 (2015) 11174-11181
Abstract DOI: 10.1039/C5PY00141B
(48) Density functional theory and chromium: Insights from the dimers
Rolf Würdemann, Henrik Høgh Kristoffersen, Michael Moseler, and Michael Walter
J. Chem. Phys. 142 (2015) 124316
Abstract DOI: 10.1063/1.4915265
(47) Simplified continuum solvent model with a smooth cavity based on volumetric data
Alexander Held and Michael Walter
J. Chem. Phys. 141 (2014) 174108
Abstract DOI: 10.1063/1.4915265
(46) Squeezing, then Stacking: from Breathing Pores to 3-Dimensional Ionic Self-Assembly under Electrochemical Control
Kang Cui, Kunal S. Mali, Oleksandr Ivasenko, Dongqing Wu, Xinliang Feng, Michael Walter, Klaus Müllen, Steven De Feyter, and Stijn F. L. Mertens
Ang. Chem. Int. Ed. 53 (2014) 12951-12954
Abstract engl. Abstract deutsch DOI: 10.1002/anie.201406246
(45) Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects
Mohamed Hassan, Michael Walter, and Michael Moseler
Phys. Chem. Chem. Phys. 16 (2014) 33-37
Abstract DOI: 10.1039/C3CP53922A
(44) Soluble and stable alternating main-chain merocyanine copolymers through quantitative spiropyran-merocyanine conversion
Hartmut Komber, Stefan Müllers, Florian Lombeck, Alexander Held, Michael Walter and Michael Sommer
Polym. Chem. 5 (2014) 443
AbstractDOI: 10.1039/C3PY00853C
(43) Hybridization of Angular Momentum Eigenstates in Nonspherical Sodium Clusters
C. Bartels, C. Hock, R. Kuhnen, M. Walter, and B. v. Issendorff
Phys. Rev. A 88 (2013) 043202
Abstract DOI: 10.1103/PhysRevA.88.043202
(42) Ultralow Friction Induced by Tribochemical Reactions: A Novel Mechanism of Lubrication on Steel Surfaces
Ke Li, Tobias Amann, Michael Walter, Michael Moseler, Andreas Kailer, and Jürgen Rühe
Langmuir 29 (2013) 5207-5213
Abstract DOI: 10.1021/la400333d
(41) 1,3-Diketone Fluids and their Complexes with Iron
Michael Walter, Tobias Amann, Ke Li, Andreas Kailer, Jürgen Rühe, and Michael Moseler
J. Phys. Chem. A 117 (2013) 3369-3376
Abstract DOI: 10.1021/jp400980y
(40) Charging properties of gold clusters in different environments.
Alexander Held, Michael Moseler, and Michael Walter
Phys. Rev. B 87 (2013) 045411
Abstract DOI: 10.1103/PhysRevB.87.045411
(39) Oxidation State and Symmetry of Magnesia supported Pd13Ox Nanocatalysts influence Activation Barriers of CO Oxidation.
Michael Moseler, Michael Walter, Bokwon Yoon, Uzi Landman, Vahideh Habibpour, Chris Harding, Sebastian Kunz, and Ueli Heiz
J. Am. Chem. Soc. 134 (2012) 7690-7699
Abstract DOI: 10.1021/ja211121m
(38) Oxidation of Magnesia-Supported Pd30 Nanoclusters and Catalyzed CO Combustion: Size-Selected Experiments and First-Principles Theory
Bokwon Yoon, Uzi Landman, Vahideh Habibpour, Chris Harding, Sebastian Kunz, Ueli Heiz, Michael Moseler and Michael Walter
J. Phys. Chem. C 116 (2012) 9594-9607
Abstract DOI: 10.1021/jp301314s
(37) The halogen analogs of thiolated gold nanoclusters
De-en Jiang and Michael Walter
Nanoscale 4 (2012) 4234-4239
Abstract DOI: 10.1039/C2NR30377A
(36) Progressive Shortening of sp-Hybridized Carbon Chains through Oxygen-Induced Cleavage
Gianpietro Moras, Lars Pastewka, Michael Walter, Johann Schnagl, Peter Gumbsch, and Michael Moseler
J. Phys. Chem C 115 (2011) 24653-24661
Abstract DOI: 10.1021/jp209198g
(35) Au40: A Large Tetrahedral Magic Cluster
De-en Jiang and Michael Walter
Phys. Rev. B. 84 (2011) 193402
Abstract arXiv DOI: 10.1103/PhysRevB.84.193402
(34) ”Ligand-Free” Cluster Quantized Charging in an Ionic Liquid
Stijn F. L. Mertens, Christian Vollmer, Alexander Held, Myriam H. Aguirre, Michael Walter, Christoph Janiak and Thomas Wandlowski
Angew. Chem. Int. Ed. 50 (2011) 9735-9738
Abstract DOI: 10.1002/anie.201104381
(33) 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension
M. Walter, M. Moseler, R.L. Whetten and H. Häkkinen
Chem. Science 2 (2011) 1583 - 1587
Abstract DOI: 10.1039/C1SC00060H
(32) Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nørskov, M. Puska, T. Rantala, J. Schiøtz, K. S. Thygesen, K. W. Jacobsen
J. Phys: Condens. Matter 22 (2010) 253202
Abstract DOI: 10.1088/0953-8984/22/25/253202
(31) Thiolate-Protected Au25 Superatoms as Building Blocks: Dimers and Crystals
Jaakko Akola, Katarzyna A. Kacprzak, Olga Lopez-Acevedo, Michael Walter, Henrik Grönbeck and Hannu Häkkinen
J. Phys. Chem. C 114 (2010) 15986-15994
Abstract DOI: 10.1021/jp1015438
(30) Gold Sulfide Nanoclusters: A Unique Core-in-cage Structure
De-en Jiang, Michael Walter and Sheng Dai
Chem. Eur. J. 16 (2010) 4999-5003
Abstract DOI: 10.1002/chem.201000327
(29) On the Structure of a Thiolated Gold Cluster: Au44(SR)282-
De-en Jiang, Michael Walter and Jaakko Akola
J. Phys. Chem. C 114 (2010) 15883-15889
Abstract DOI: 10.1021/jp9097342
(28) Stop-and-go, stepwise and "ligand-free" nucleation, nanocrystal growth and formation of Au-NPs in ionic liquids
Engelbert Redel, Michael Walter, Ralf Thomann, Laith Hussein, Michael Krüger and Christoph Janiak
Chem. Comm. 46 (2010) 1159-1161
Abstract DOI: 10.1039/B921744D
(27) How to observe the oxidation of magnesia supported Pd clusters by scanning tunnelling microscopy
Michael Walter and Michael Moseler
Physica Status Solidi 247 1016-1022 (2010)
Abstract DOI: 10.1002/pssb.200945474
(26) Ligand protected gold alloy clusters: doping the superatom
Michael Walter and Michael Moseler
J. Phys. Chem. C 113 (2009) 15834
Abstract DOI: 10.1021/jp9023298
(25) Synthesis, stabilization, functionalization and DFT calculations of gold nanoparticles in fluorous phases (PTFE and ILs)
Engelbert Redel, Michael Walter, Ralf Thomann, Christian Vollmer, Laith Hussein, Harald Scherer, Michael Krüger and Christoph Janiak
Chem. Eur. J. 15 (2009) 10047-10059
Abstract DOI: 10.1002/chem.200900301
(24) Quantum well states in two-dimensional gold clusters on MgO thin films
X. Lin, N. Nilius, H.-J. Freund, M. Walter, P. Frondelius, K. Honkala, H. Häkkinen
Phys. Rev. Lett. 102 (2009) 206801
Abstract arXiv DOI: 10.1103/PhysRevLett.102.206801
(23) Time-dependent density-functional theory in the projector augmented-wave method
Michael Walter, Hannu Häkkinen, Lauri Lehtovaara, Martti Puska, Jussi Enkovaara, Carsten Rostgaard and Jens Jorgen Mortensen
J. Chem. Phys. 128 (2008) 244101
Abstract DOI: 10.1063/1.2943138
(22) A unified view of ligand-protected gold clusters as superatom complexes
Michael Walter, Jaakko Akola, Olga Lopez-Acevedo, Pablo D. Jadzinsky, Guillermo Calero, Christopher J. Ackerson, Robert L Whetten, Henrik Grönbeck and Hannu Häkkinen
PNAS 105 (2008) 9157-9162
Abstract DOI: 10.1073/pnas.0801001105
(21) Photoelectron spectra from first principles: From many-body to single-particle picture
Michael Walter and Hannu Häkkinen
New J. Phys. 10 (2008) 043018
Abstract DOI: 10.1088/1367-2630/10/4/043018
(20) On the structure of Thiolate-Protected Au25
Jaakko Akola, Michael Walter, Robert L. Whetten, Hannu Häkkinen and Henrik Grönbeck
J. Am. Chem. Soc. 130 (2008) 3756-3757
Abstract DOI: 10.1021/ja800594p
(19) Symmetry-induced long-lived excited state in Au6-
Michael Walter, Hannu Häkkinen, J. Stanzel, M. Neeb and W. Eberhardt
Phys. Rev. B 76 (2007) 155422
Abstract DOI: 10.1103/PhysRevB.76.155422
(18) Electronic structure of MgO-supported Au clusters: Quantum dots probed by scanning tunneling microscopy
Michael Walter, Pentti Frondelius, Karoliina Honkala and Hannu Häkkinen
Phys. Rev. Lett. 99 (2007) 096102
Abstract DOI: 10.1103/PhysRevLett.99.096102
(17) Nodes of Entangled N-particle Wavefunctions
John S. Briggs and Michael Walter
Phys. Rev. A 74 (2006) 062108
Abstract DOI: 10.1103/PhysRevA.74.062108
(16) A hollow tetrahedral cage of hexadecagold dianion provides a robust backbone for a tuneable sub-nanometer oxidation and reduction agent via endohedral doping
Michael Walter and Hannu Häkkinen
Phys. Chem. Chem. Phys. 8 (2006) 5407-5411
Abstract Cover image DOI: 10.1039/B612221C
(15) Cross-sections for (e,3e) collisions on helium: the DS6C wavefunction
J R Götz, M Walter and J S Briggs
J. Phys. B 39 (2006) 4365-4377
Abstract DOI: 10.1088/0953-4075/39/21/003
(14) Theoretical characterization of cyclic thiolated gold clusters
Henrik Grönbeck, Michael Walter and Hannu Häkkinen
J. Am. Chem. Soc. 128 (2006) 10269
Abstract DOI: 10.1021/ja062584w
(13) Divide and Protect: Capping Gold Nanoclusters with Molecular Gold-Thiolate Rings
Hannu Häkkinen, Michael Walter and Henrik Grönbeck
J. Phys. Chem. B 110 (2006) 9927-9931
Abstract DOI: 10.1021/jp0619787
(12) Optical absorption of magnesia-supported gold clusters and nanoscale catalysts: Effects due to the support, clusters, and adsorbants
Michael Walter and Hannu Häkkinen
Phys. Rev. B 72 (2005) 205440
Abstract DOI: 10.1103/PhysRevB.72.205440
(11) Fragmentation of s Rydberg states in H3
Michael Walter
J. Phys. B 38 (2005) 1845-1855
Abstract DOI: 10.1088/0953-4075/38/12/002
(10) Photoionisation using Kohn-Sham wave functions
Michael Walter and Hannu Häkkinen
Eur. Phys. J. D 33 (2005) 393-398
Abstract DOI: 10.1140/epjd/e2005-00065-1
(9) The effects of dynamical screening on helium (e,3e) differential cross sections
J R Götz, M Walter and J S Briggs
J. Phys. B 38 (2005) 1569-1579
Abstract DOI: 10.1088/0953-4075/38/10/014
(8) Multi particle photoionisation by a single photon
M. Walter, A. V. Meremianin and J. S. Briggs
J. Phys. B 36 (2003) 2487-2501
Abstract DOI: 10.1088/0953-4075/36/22/015
(7) Shape-amplitude representation of N-particle photo-fragmentation processes
M. Walter, A. Meremianin and J. S. Briggs
Phys. Rev. Lett. 90 (2003) 233001
Abstract DOI: 10.1103/PhysRevLett.90.233001
(6) Appearance of non first-Born effects in (e,3e) on helium
J. R. Götz, M. Walter and J. S. Briggs
J. Phys. B: At. Mol. Phys. 36 (2003) L77-L83
Abstract DOI: 10.1088/0953-4075/36/4/101
(5) Energy sharing and asymmetry parameters for photo double ionization of Helium 100 eV above threshold in single particle and Jacobi coordinates
A. Knapp, M. Walter, Th. Weber, A. L. Landers, S. Schössler, T. Jahnke, M. Schöffler, J. Nickles, S. Kammer, O. Jagutzki, L. Ph. H. Schmidt, T. Osipov, J. Rösch, M. H. Prior, H. Schmidt-Böcking, C. L. Cocke, J. Feagin and R. Dörner
J. Phys. B: At. Mol. Phys. 35 (2002) L521-L526
Abstract DOI: 10.1088/0953-4075/35/23/103
(4) Oscillatory structure of Molecular Photoionisation Cross-sections
John Briggs and Michael Walter
Physics Essays 13 (2000) 297-302
Abstract
(3) Selection rules and Isotope Effects in the full fragmentation of the Hydrogen Molecule
Michael Walter and John Briggs
Phys. Rev. Lett. 85 (2000) 1630-1633
Abstract DOI: 10.1103/PhysRevLett.85.1630
(2) Molecular Symmetry in two electron excited and ionised states
Michael Walter, John Briggs and Jim Feagin
J. Phys. B: At. Mol. Phys. 33 (2000) 2907-2927
Abstract DOI: 10.1088/0953-4075/33/15/308
(1) Photo-double ionization of molecular hydrogen
Michael Walter and John Briggs
J. Phys. B: At. Mol. Phys. 32 (1999) 2487-2501
Abstract DOI: 10.1088/0953-4075/32/11/302
other
The Atomic Simulation Environment — A Python library for working with atoms
Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E. Castelli, Rune Christensen, Marcin Dulak, Jesper Friis, Michael N. Groves, Bjørk Hammer, Cory Hargus, Eric D. Hermes, Paul C. Jennings, Peter Bjerre Jensen, James Kermode, John R. Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Steen Lysgaard, Jon Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, and Karsten Wedel Jacobsen
Psi-K scientific highlight of January 2017 (2017)
Direct Excitation of Charge-Transfer States in the ZnPc-C60 Donor-Acceptor Complex
O. Brügner and M. Walter
in Proceedings of the NIC Symposium 2014 ISBN 978-3-89336-933-1
PDF
Ligand Protected Gold Alloy Clusters as Superatoms
M. Walter
in HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '10
Abstract, PDF
Determination of Structure and Electronic Properties of Free, Supported and Ligand Protected Metal Clusters by Density Functional Theory
M. Walter and M. Moseler
in Proceedings of the NIC Symposium 2010 ISBN 978-3-89336-606-4
PDF (3848 kB)
Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nørskov, M. Puska, T. Rantala, J. Schiøtz, K. S. Thygesen, K. W. Jacobsen
Psi-K scientific highlight of April 2010 (2010)
PDF (1100 kB)
Computational spectroscopy of supported cluster nanocatalysts
Hannu Häkkinen and Michael Walter
Lecture series on Computer and Computational Sciences 4 (2005) 990-993
PDF (380 kB)
Explosives Deuterium
Im Brennpunkt in Physik Journal 3 Nr. 12 (2004)
PDF (212 kB)
Dissertation
Photo(doppel)ionisation von Helium und einfachen Molekülen
PDF (1091 kB) GZipped PS (500 kB)
Diplomarbeit
Bestimmung der Gluondichte des Protons am ZEUS-Experiment
PDF (4740 kB) GZipped PS (1006 kB)

 

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