Publications
publications |
| submitted |
|---|
| Origin of C(1s) binding energy shifts in amorphous carbon materials Michael Walter, Filippo Mangolini, J. Brandon McClimon, Robert W. Carpick, and Michael Moseler submitted (2024) |
| Fermi level pinning by defects can explain the large reported carbon 1s binding energy variations in diamond Michael Walter, Filippo Mangolini, J. Brandon McClimon, Robert W. Carpick, and Michael Moseler submitted (2019) arXiv |
| accepted |
|---|
| (106) Self-Absorption Correction of NEXAFS Spectra for Intermediate Sample Thicknesses applied to Organo-Sulfur Model Compounds Konstantin Skudler, Michael Walter, Michael Sommer, and Matthias Müller Journal of Analytical Atomic Spectrometry (2024) Abstract DOI 10.1039/D4JA00232F |
| (105) Atomic diffraction by nanoholes in hexagonal boron nitride Eivind Kristen Osestad, Ekaterina Zossimova, Michael Walter, Bodil Holst, Johannes Fiedler Nanoscale Advances 6 (2024) 5337-5347 arXiv Abstract DOI: 10.1039/D4NA00322E |
| (104) Mechanistically Different Mechanochromophores Enable Calibration and Validation of Molecular Forces in Glassy Polymers and Elastomeric Networks Raphael Hertel, Maximilian Raisch, Michael Walter, Günter Reiter and Michael Sommer accepted by Ang. Chem. Int. Ed (2024) Abstract DOI: 10.1002/anie.202409369 |
| (103) Whispering Gallery Mode Sensing through the Lens of Quantum Optics, Artificial Intelligence, and Nanoscale Catalysis Ekaterina Zossimova, Callum Jones, Kulathunga Mudalige Kalani Perera, Srikanth Pedireddy, Michael Walter, Frank Vollmer Appl. Phys. Lett. 125 (2024) 030501 Abstract DOI: 10.1063/5.0216468 |
| (102) Hybrid quantum-classical polarizability model for single molecule biosensing Ekaterina Zossimova, Johannes Fiedler, Frank Vollmer, Michael Walter Nanoscale 16 (2024) 5820-5828 Abstract DOI: 10.1039/D3NR05396B |
| (101) GPAW: open Python package for electronic-structure calculations Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh, Andrew Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Schäfer, Elvar Örn Jónsson, Eric D. Hermes, Fredrik Andreas Nilsson, Georg Kastlunger, Gianluca Levi, Hannes Jónsson, Hannu Häkkinen, Jakub Fojt, Jiban Kangsabanik, Joachim Sødequist, Jouko Lehtomäki, Julian Heske, Jussi Enkovaara, Kirsten Trøstrup Winther, Marcin Dulak, Marko M. Melander, Martin Ovesen, Martti Louhivuori, Michael Walter, Morten Gjerding, Olga Lopez-Acevedo, Paul Erhart, Robert Warmbier, Rolf Würdemann, Sami Kaappa, Simone Latini, Tara Maria Boland, Thomas Bligaard, Thorbjørn Skovhus, Toma Susi, Tristan Maxson, Tuomas Rossi, Xi Chen, Yorick Leonard A. Schmerwitz, Jakob Schiøtz, Thomas Olsen, Karsten Wedel Jacobsen, Kristian Sommer Thygesen J. Chem. Phys. 160 (2024) 092503 Abstract arXiv DOI: 10.1063/5.0182685 |
| (100) Cocrystallization-driven Formation of fcc-based Ag110 Nanocluster with Chinese Triple Luban Lock Shape Mei Q, Fu-Qiang Zhang, Gai-Li Zhang, Miao-Miao Qiao, Li-Xiang Zhao, Shi-Li Li, Michael Walter, Xian-Ming Zhang Angew. Chem. Int. Ed. (2023) e202318390 Abstract DOI: 10.1002/ange.202318390 |
| (99) On the Effect of Sulfur Strand Length on Electrochemical Performance of Dual Redox-Active Sulfur-Naphthalene Diimide Cathode Materials Rukiya Matsidik, Konstantin Skudler, Sunel de Kock, Andreas Seifert, Matthias Müller, Michael Walter, Soumyadip Choudhury, and Michael Sommer ACS Applied Energy Materials 6 (2023) 9466−9474 Abstract DOI: 10.1021/acsaem.3c01438 |
| (98) NEXAFS spectra of model sulfide chains: implications for sulfur networks obtained from inverse vulcanization Sunel de Kock, Konstantin Skudler, Rukiya Matsidik, Michael Sommer, Matthias Müller, and Michael Walter Phys. Chem. Chem. Phys. 25 (2023) 20395-20404 Abstract DOI: 10.1039/D3CP02285D |
| (97) Mechanochemical activation of anthracene [4+4] cyclo-adducts Michael Walter, Dominic Linsler, Tobias König, Chris Gäbert, Stefan Reinicke, Michael Moseler, and Leonhard Mayrhofer J. Phys. Chem. Lett 14 (2023) 1445-1451 Abstract DOI: 10.1021/acs.jpclett.2c03493 |
| (96) Sulfide Bridged Covalent Quinoxaline Frameworks for Lithium-Organo-Sulfide Battery Sattwick Haldar, Preeti Bhauriyal, Anthony Ramuglia, Arafat H. Khan, Sunel De Kock, Arpan Hazra, Volodymyr Bon, Dominik L. Pastötter, Sebastian Kirchhoff, Leonid Shupletsov, Ankita De, Xinliang Feng, Michael Walter, Eike Brunner, Inez M. Weidinger, Thomas Heine, Andreas Schneemann, Stefan Kaskel Adv. Mater. (2023) 2210151 Abstract DOI: 10.1002/adma.202210151 |
| (95) Perspectives on weak interactions in complex materials at different length scales J. Fiedler, K. Berland, J. W. Borchert, R. W. Corkery, A. Eisfeld, D. Gelbwaser- Klimovsky, M. M. Greve, B. Holst, K. Jacobs, M. Krüger, D. F. Parsons, C. Persson, k, M. Presselt, T. Reisinger, S. Scheel, F. Stienkemeier, M. Tømterud, M. Walter, R. T. Weitz, and J. Zalieckas Phys. Chem. Chem. Phys. 25 (2023) 2671-2705 Abstract DOI: 10.1039/D2CP03349F |
| (94) Conformer Ring Flip Enhances Mechanochromic Performance of ansa-Donor-Acceptor-Donor Mechanochromic Torsional Springs Raphael Hertel, Wafa Maftuhin, Michael Walter, and Michael Sommer J. Am. Chem. Soc. 144 (2022) 21897-21907 Abstract DOI: 10.1021/jacs.2c06712 |
| (93) Phenothiazine-based donor-acceptor polymers as multifunctional materials for charge storage and solar energy conversion Robin Wessling, Rodrigo Delgado Andres, Isabel Morhenn, Pascal Acker, Wafa Maftuhin, Michael Walter, Uli Würfel, and Birgit Esser Macromol. Rapid Commun. (2022) 2200699 Abstract DOI: 10.1002/marc.202200699 |
| (92) Substituent-controlled energetics and barriers of mechanochromic spiropyran-functionalized poly(ε-caprolactone) Fabian Kempe, Lukas Metzler, Oliver Brügner, Hannah Buchheit, Michael Walter, Hartmut Komber, and Michael Sommer Macromolecular Chemistry and Physics (2022) 2200254 Abstract DOI: 10.1002/macp.202200254 |
| (91) Force dependent barriers from analytic potentials within elastic environments Samaneh Khodayeki, Wafa Maftuhin and Michael Walter ChemPhysChem 23 (2022) e202200237 Abstract DOI: 10.1002/cphc.202200237 |
| (90) Organogels from diketopyrrolopyrrole copolymer ionene/ polythiophene blends exhibit ground state single electron transfer in the solid state Dominik Stegerer, Martin Pracht, Florian Günther, Hendga Sun, Kevin Preis, Mario Zerson, Wafa Maftuhin, Wen Liang Tan, Renee Kroon, Christopher McNeill, Simone Fabiano, Michael Walter, Till Biskup, Sibylle Gemming, Robert Magerle, Christian Müller, Michael Sommer Macromolecules 55 (2022) 4979-4994 Abstract DOI: 10.1021/acs.macromol.2c00655 |
| (89) Excitation dynamics in polyacene molecules on rare-gas clusters Matthias Bohlen, Rupert Michiels, Moritz Michelbach, Selmane Ferchane, Michael Walter, Alexander Eisfeld, and Frank Stienkemeier J. Chem. Phys. 156 (2022) 034305 Abstract arXiv DOI: 10.1063/5.0073503 |
| (88) Ab-initio modeling of ZnO-Cu(111) interface Krishnakanta Mondal, Megha, Arup Banerjee, Alessandro Fortunelli, Michael Walter, and Michael Moseler J. Phys. Chem. C 126 (2022) 764-771 Abstract DOI: 10.1021/acs.jpcc.1c09170 |
| (87) Computational study on non-covalent interactions between (n, n) SWCNT and simple lignin model-compounds Jan Badorrek and Michael Walter J. Comp. Chem. 43 (2022) 340–348 Abstract DOI 10.1002/jcc.26794 |
| (86) A Mechanochromic Donor-Acceptor Torsional Spring Maximilian Raisch, Wafa Maftuhin, Michael Walter and Michael Sommer Nature Comm. 12 (2021) 4243 Abstract DOI 10.1038/s41467-021-24501-1 |
| (85) Effective screening of medium-assisted Van der Waals interactions between embedded particles Johannes Fiedler, Michael Walter, and Stefan Buhmann J. Chem. Phys. 154 (2021) 104102 Abstract arXiv DOI: 10.1063/5.0037629 |
| (84) Understanding Superatomic Ag Nanohydrides Xiang He, Michael Walter and De-en Jiang Small 17 (2021) 2004808 Abstract DOI: 10.1002/smll.202004808 |
| (83) Semifluorinated, kinked polyarylenes via direct arylation polycondensation Fabian Kempe, Felix Riehle, Hartmut Komber, Rukiya Matsidika, Michael Walter and Michael Sommer Polym. Chem. 11 (2020) 6928-6934 Abstract DOI: 10.1039/D0PY00973C |
| (82) Macroscopic Quantum Electrodynamics and Density Functional Theory Approaches to Dispersion Interactions between Fullerenes Saunak Das, Johannes Fiedler, Oliver Stauffert, Michael Walter, Stefan Yoshi Buhmann and Martin Presselt Phys. Chem. Chem. Phys. 22 (2020) 23295-23306 Abstract arXiv DOI: 10.1039/D0CP02863K |
| (81) Reliable computational prediction of supramolecular ordering of complex molecules under electrochemical conditions Benedikt Hartl, Shubham Sharma, Oliver Brügner, Stijn F. L. Mertens, Michael Walter, Gerhard Kahl J. Chem. Theory Comput. 16 (2020) 5527-5243 Abstract arXiv DOI: 10.1021/acs.jctc.9b01251 |
| (80) Ambient bistable single dipole switching in a molecular monolayer Kang Cui, Kunal S. Mali, Dongqing Wu, Xinliang Feng, Klaus Müllen, Michael Walter, Steven De Feyter, Stijn F. L. Mertens Angew. Chemie Int. Ed. 59 (2020) 14049-14053 Abstract DOI: 10.1002/anie.202004016 |
| (79) pH Tuning of Water-Soluble Arylazopyrazole Photoswitches Simon Ludwanowski, Meral Ari, Karsten Parison, Somar Kalthoum, Paula Straub, Nils Pompe, Stefan Weber, Michael Walter, Andreas Walther Chem. Eur. J. 26 (2020) 13203-13212 Abstract DOI: 10.1002/chem.202000659 |
| (78) Ab-initio wave-length dependent Raman spectra: Placzek approximation and beyond Michael Walter and Michael Moseler J. Chem. Theory Comput. 16 (2020) 576-586 Abstract arXiv DOI: 10.1021/acs.jctc.9b00584 |
| (77) Stabilization of Li-S batteries under lean electrolyte via ion-exchange trapping of Lithium Polysulfides using a Cationic, Polybenzimidazolium Binder Chuyen Van Pham, Lili Liu, Benjamin Britton, Michael Walter, Steven Holdcroft, and Simon Thiele Sustainable Energy & Fuels 4 (2020) 1180-1190 Abstract DOI: 10.1039/C9SE01092K |
| (76) Substituent effects on the Su-Schrieffer-Heeger electron-phonon coupling in conjugated polyenes Oliver Stauffert, Michael Walter, Mona Berciu, Roman Krems Phys. Rev. B 100 (2019) 235129 Abstract DOI: 10.1103/PhysRevB.100.235129 |
| (75) Effects of Gas-Phase Conditions and Particle Size on the Properties of Cu(111)-Supported ZnyOx Particles Revealed by Global Optimisation and Ab Initio Thermodynamics Thomas Reichenbach, Michael Walter, Michael Moseler, Bjørk Hammer, Albert Bruix J. Phys. Chem. C 123 (2019) 30903-30916 Abstract DOI: 10.1021/acs.jpcc.9b07715 |
| (74) Impact of effective polarisability models on the near field interaction of dissolved greenhouse gases at ice and air interfaces Johannes Fiedler, Drew Parsons, Friedrich Burger, Priyadarshini Thiyam, Michael Walter, Iver Brevik, Clas Persson, Stefan Buhmann, Mathias Boström Phys. Chem. Chem. Phys. 21 (2019) 2126 Abstract DOI: 10.1039/C9CP03165K |
| (73) Optical signatures of Pentacene in soft Rare-Gas Environments Oliver Stauffert, Sharareh Izadnia, Frank Stienkemeier, Michael Walter J. Chem. Phys. 150 (2019) 244703 Abstract DOI: 10.1063/1.5097553 |
| (72) Dispersion forces in inhomogeneous planarly layered media: A one-dimensional model for effective polarizabilities Johannes Fiedler, Mathias Boström, Fabian Spallek, Priyadarshini Thiyam, Michael Walter, Clas Persson, and Stefan Yoshi Buhmann Phys. Rev. A 99 (2019) 062512 Abstract arXiv DOI: 10.1103/PhysRevA.99.062512 |
| (71) Stability and IR Spectroscopy of Zwitterionic Form of β-Alanine in Water Clusters Rehaneh Ghassemizadeh, Brendan Moore, Takamasa Momose, and Michael Walter J. Phys. Chem. B 123 (2019) 4392-4399 Abstract DOI: 10.1021/acs.jpcb.9b00654 |
| (70) Experimental and Theoretical 2p Core-Level Electron Spectra of Gas-Phase Size-Selected Silicon and Aluminum Cluster Cations: Chemical Shifts, Structure, and Coordination-Dependent Screening Michael Walter, Marlene Vogel, Vicente Zamudio-Bayer, Thomas Reichenbach, Konstantin Hirsch, Andreas Langenberg, Jochen Rittmann, Alexander Kulesza, Roland Mitrić, Michael Moseler, Thomas Möller, Bernd v. Issendorff , Tobias Lau Phys. Chem. Chem. Phys. 21 (2019) 6651-6661 Abstract DOI: 10.1039/C8CP07169A |
| (69) Mechanochemically aminated multilayer graphene for carbon/polypropylene graft polymers and nanocomposites L. Burk, M. Walter, A. C. Asmacher, M. Gliem, M. Moseler, R. Mülhaupt Express Polym. Lett. 13 (2019) 286-301 Abstract (PDF) DOI: 10.3144/expresspolymlett.2019.24 |
| (68) Temperature and loading rate dependent rupture forces from universal paths in mechanochemistry Oliver Brügner and Michael Walter Phys. Rev. Materials 2 (2018) 113603 Abstract DOI: 10.1103/PhysRevMaterials.2.113603 |
| (67) Charge transfer excitations with range separated functionals using improved virtual orbitals Rolf Würdemann and Michael Walter J. Chem. Theory Comput. 14 (2018) 3667–3676 Abstract arXiv DOI: 10.1021/acs.jctc.8b00238 |
| (66) Ab-inito study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts Thomas Reichenbach, Krishnakanta Mondal, Marc Jäger, Thomas Vent-Schmidt, Daniel Himmel, Valentin Dybbert, Albert Bruix, Ingo Krossing, Michael Walter, Michael Moseler J. Catalysis 360 (2018) 168–174 Abstract DOI: 10.1016/j.jcat.2018.01.035 |
| (65) Tuning intermolecular interaction between lignin and carbon nanotubes in fibre composites - a combined experimental and ab-initio modelling study Jan Badorrek, Michael Walter and Marie-Pierre Laborie J. Renewable Materials 6 (2018) 325-335 Abstract DOI: 10.7569/JRM.2017.634183 |
| (64) A Simply Synthesized, Tough Polyarylene with Transient Mechanochromic Response Fabian Kempe, Oliver Brügner, Hannah Buchheit, Sarah N. Momm, Felix Riehle, Sophie Hameury, Michael Walter and Michael Sommer Angew. Chemie Int. Ed. 57 (2018) 997-1000 Abstract DOI: 10.1002/anie.201709142 |
| (63) Effective Polarizability Models Johannes Fiedler, Priyadarshini Thiyam, Anurag Kurumbail, Friedrich Burger, Michael Walter, Clas Persson, Iver Brevik, Drew F. Parsons, Mathias Boström, Stefan Y. Buhmann J. Phys. Chem. A 121 (2017) 9742-9751 Abstract arXiv DOI: 10.1021/acs.jpca.7b10159 |
| (62) Macroscopic Superlow Friction of Steel and Diamond-Like Carbon Lubricated with a Formanisotropic 1,3-Diketone Tobias Amann, Andreas Kailer, Natalie Oberle, Ke Li, Michael Walter, Mathias List, and Jürgen Rühe ACS Omega 2 (2017) 8330-8342 Abstract DOI: 10.1021/acsomega.7b01561 |
| (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 Small 13 (2017) 1702379 Abstract DOI: 10.1002/smll.201702379 |
| (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, B4jork 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/C5CP00435G |
| (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: 10.1063/1.4900838 |
| (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 Quantisierte Aufladung von “ligandenfreien” Clustern in einer ionischen Flüssigkeit Angew. Chem. 123 (2011) 9909-9912 AbstractDOI: 10.1002/ange.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 DOI: 10.4006/1.3028823 |
| (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 |
| matscipy: materials science at the atomic scale with Python Petr Grigorev, Lucas Frérot, Fraser Birks, Adrien Gola, Jacek Golebiowski, Jan Grießer, Johannes L. Hörmann, Andreas Klemenz, Gianpietro Moras, Wolfram G. Nöhring, Jonas A. Oldenstaedt, Punit Patel, Thomas Reichenbach, Thomas Rocke, Lakshmi Shenoy, Michael Walter, Simon Wengert, Lei Zhang, James R. Kermode, and Lars Pastewka Journal of Open Source Software 9 (2024) 5668 DOI: 10.21105/joss.05668 |
| Simulationen zur CO2 Konversion zu Methanol Thomas Reichenbach , Michael Walter, Michael Moseler in GIT-Labor – Portal für Anwender in Wissenschaft und Industrie 11.09.2018 Website |
| Computational Study of the Interaction of Pristine and Defective Carbon Nanotubes with Organic Molecules J. Badorek, and M. Walter in Jülich : Forschungszentrum Jülich GmbH, Zentralbibliothek, NIC Series 49 (2018) 263-268ISBN 978-3-89336-933-1 Abstract, PDF |
| 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 |
| 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) |
| Photo(doppel)ionisation von Helium und einfachen Molekülen Dissertation (2000) |
| Bestimmung der Gluondichte des Protons am ZEUS-Experiment Diplomarbeit (1997) |
