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1259 Publications
2020 | Journal Article | LibreCat-ID: 44998
Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.
LibreCat
| DOI
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.
2020 | Journal Article | LibreCat-ID: 44993
From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.
LibreCat
| DOI
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.
2020 | Journal Article | LibreCat-ID: 44994
Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.
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| DOI
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.
2020 | Journal Article | LibreCat-ID: 44999
Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
LibreCat
| DOI
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
2020 | Journal Article | LibreCat-ID: 44996
TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
LibreCat
| DOI
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
2020 | Journal Article | LibreCat-ID: 24100
Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties
K. Engelkemeier, J. Lindner, J. Bürger, K. Vaupel, M. Hartmann, M. Tiemann, K.-P. Hoyer, M. Schaper, Nanotechnology 31 (2020) 095701.
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K. Engelkemeier, J. Lindner, J. Bürger, K. Vaupel, M. Hartmann, M. Tiemann, K.-P. Hoyer, M. Schaper, Nanotechnology 31 (2020) 095701.
2020 | Journal Article | LibreCat-ID: 16277 | 
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
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T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
2020 | Conference Paper | LibreCat-ID: 16898
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.
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M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.
2020 | Preprint | LibreCat-ID: 40994
Janus-type dual emission of a Cyclometalated Iron(III) complex
M. Bauer, J. Steube, A. Päpcke, O. Bokareva, T. Reuter, S. Demeshko, R. Schoch, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, (2020).
LibreCat
M. Bauer, J. Steube, A. Päpcke, O. Bokareva, T. Reuter, S. Demeshko, R. Schoch, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, (2020).
2020 | Journal Article | LibreCat-ID: 12878 |
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
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| arXiv
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
2020 | Journal Article | LibreCat-ID: 41022
Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions
M. Kirchhof, K. Gugeler, F.R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D.P. Estes, T. Sottmann, M.R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 39 (2020) 3131–3145.
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M. Kirchhof, K. Gugeler, F.R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D.P. Estes, T. Sottmann, M.R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 39 (2020) 3131–3145.
2020 | Journal Article | LibreCat-ID: 41015
Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach
M. Benedikter, J. Musso, M.K. Kesharwani, K.L. Sterz, I. Elser, F. Ziegler, F. Fischer, B. Plietker, W. Frey, J. Kästner, M. Winkler, J. van Slageren, M. Nowakowski, M. Bauer, M.R. Buchmeiser, ACS Catalysis 10 (2020) 14810–14823.
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M. Benedikter, J. Musso, M.K. Kesharwani, K.L. Sterz, I. Elser, F. Ziegler, F. Fischer, B. Plietker, W. Frey, J. Kästner, M. Winkler, J. van Slageren, M. Nowakowski, M. Bauer, M.R. Buchmeiser, ACS Catalysis 10 (2020) 14810–14823.
2020 | Journal Article | LibreCat-ID: 41020
Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes
B.J. Gregori, M. Nowakowski, A. Schoch, S. Pöllath, J. Zweck, M. Bauer, A. Jacobi von Wangelin, ChemCatChem 12 (2020) 5359–5363.
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B.J. Gregori, M. Nowakowski, A. Schoch, S. Pöllath, J. Zweck, M. Bauer, A. Jacobi von Wangelin, ChemCatChem 12 (2020) 5359–5363.
2020 | Journal Article | LibreCat-ID: 16311
Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy
L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561.
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L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561.
2019 | Journal Article | LibreCat-ID: 25303
Scalable and energy-efficient synthesis of CoxP for overall water splitting in alkaline media by high energy ball milling
H. Xue, H. Zhang, S. Fricke, M. Lüther, Z. Yang, A. Meng, W. Bremser, Z. Li, Sustainable Energy & Fuels (2019) 1723–1729.
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H. Xue, H. Zhang, S. Fricke, M. Lüther, Z. Yang, A. Meng, W. Bremser, Z. Li, Sustainable Energy & Fuels (2019) 1723–1729.
2019 | Journal Article | LibreCat-ID: 21364
Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique in situ/operando Study
R. Grauke, R. Schepper, J. Rabeah, R. Schoch, U. Bentrup, M. Bauer, A. Brückner, ChemCatChem (2019) 1025–1035.
LibreCat
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R. Grauke, R. Schepper, J. Rabeah, R. Schoch, U. Bentrup, M. Bauer, A. Brückner, ChemCatChem (2019) 1025–1035.
2019 | Journal Article | LibreCat-ID: 23619
Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials
R.E. Beal, N.Z. Hagström, J. Barrier, A. Gold-Parker, R. Prasanna, K.A. Bush, D. Passarello, L.T. Schelhas, K. Brüning, C.J. Tassone, H.-G. Steinrück, M.D. McGehee, M.F. Toney, A.F. Nogueira, Matter 2 (2019) 207–219.
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R.E. Beal, N.Z. Hagström, J. Barrier, A. Gold-Parker, R. Prasanna, K.A. Bush, D. Passarello, L.T. Schelhas, K. Brüning, C.J. Tassone, H.-G. Steinrück, M.D. McGehee, M.F. Toney, A.F. Nogueira, Matter 2 (2019) 207–219.
2019 | Journal Article | LibreCat-ID: 23620
Shedding X-ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries
C. Cao, B. Shyam, J. Wang, M.F. Toney, H.-G. Steinrück, Accounts of Chemical Research 52 (2019) 2673–2683.
LibreCat
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C. Cao, B. Shyam, J. Wang, M.F. Toney, H.-G. Steinrück, Accounts of Chemical Research 52 (2019) 2673–2683.
2019 | Journal Article | LibreCat-ID: 23621
Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid
T.-Y. Huang, F.A. Larrain, C.H. Borca, C. Fuentes-Hernandez, H. Yan, S.A. Schneider, W.-F. Chou, V.A. Rodriguez-Toro, H.-G. Steinrück, C. Cao, C.D. Sherrill, B. Kippelen, M.F. Toney, Chemistry of Materials 31 (2019) 6677–6683.
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T.-Y. Huang, F.A. Larrain, C.H. Borca, C. Fuentes-Hernandez, H. Yan, S.A. Schneider, W.-F. Chou, V.A. Rodriguez-Toro, H.-G. Steinrück, C. Cao, C.D. Sherrill, B. Kippelen, M.F. Toney, Chemistry of Materials 31 (2019) 6677–6683.
2019 | Journal Article | LibreCat-ID: 23622
Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries
C. Cao, I.I. Abate, E. Sivonxay, B. Shyam, C. Jia, B. Moritz, T.P. Devereaux, K.A. Persson, H.-G. Steinrück, M.F. Toney, Joule 3 (2019) 762–781.
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C. Cao, I.I. Abate, E. Sivonxay, B. Shyam, C. Jia, B. Moritz, T.P. Devereaux, K.A. Persson, H.-G. Steinrück, M.F. Toney, Joule 3 (2019) 762–781.