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.
LibreCat: /record/24100
DOI: 10.1088/1361-6528/ab55bc

CK: 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).
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK
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.
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

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: /record/40994

Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

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.
LibreCat: /record/41022
DOI: 10.1021/acs.organomet.0c00310

Charge Distribution in Cationic Molybdenum Imido Alkylidene <i>N</i>-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.
LibreCat: /record/41015
DOI: 10.1021/acscatal.0c03978

Stereoselective ChromiumCatalyzed SemiHydrogenation of Alkynes
B.J. Gregori, M. Nowakowski, A. Schoch, S. Pöllath, J. Zweck, M. Bauer, A. Jacobi von Wangelin, ChemCatChem 12 (2020) 5359–5363.
LibreCat: /record/41020
DOI: 10.1002/cctc.202000994

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.
LibreCat: /record/16311
DOI: 10.1021/acs.inorgchem.9b02092

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.
LibreCat: /record/25303
DOI: 10.1039/c9se00607a

Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique            insitu/operando            Study
R. Grauke, R. Schepper, J. Rabeah, R. Schoch, U. Bentrup, M. Bauer, A. Brückner, ChemCatChem (2019) 1025–1035.
LibreCat: /record/21364
DOI: 10.1002/cctc.201901441

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.
LibreCat: /record/23619
DOI: 10.1016/j.matt.2019.11.001

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: /record/23620
DOI: 10.1021/acs.accounts.9b00233

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.
LibreCat: /record/23621
DOI: 10.1021/acs.chemmater.9b01069

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.
LibreCat: /record/23622
DOI: 10.1016/j.joule.2018.12.013

Generierung von Schülerfragen in lebenweltlichen Kontexten
L. Schmitz, S. Fechner, in: C. Maurer (Ed.), Naturwissenschaftliche Bildung als Grundlage für berufliche und gesellschaftliche Teilhabe, Gesellschaft für Didaktik der Chemie und Physik, Jahrestagung Kiel 2018, Universität Regensburg, 2019, pp. 225–228.
LibreCat: /record/23762

Die Wahrnehmung des Abstraktionsgrades von multiplen Repräsentationen
P. Akman, S. Fechner, in: C. Maurer (Ed.), Naturwissenschaftliche Bildung als Grundlage für berufliche und gesellschaftliche Teilhabe. Gesellschaft für Didaktik der Chemie und Physik, Jahrestagung in Kiel 2018, Universität Regensburg, 2019, pp. 811–814.
LibreCat: /record/23763

Enkodierung chemischer Konzepte aus lebenweltlichen Kontexten
F. Kehne, S. Fechner, in: C. Maurer (Ed.), Naturwissenschaftliche Bildung als Grundlage für berufliche und gesellschaftliche Teilhabe. Gesellschaft für Didaktik der Chemie und Physik, Jahrestagung in Kiel 2018, Universität Regensburg, 2019, pp. 755–758.
LibreCat: /record/23764

Self-Assembly of Fibrinogen in Aqueous, Thrombin-Free Solutions of Variable Ionic Strengths
B. Hämisch, A. Büngeler, C. Kielar, A. Keller, O. Strube, K. Huber, Langmuir 35 (2019) 12113–12122.
LibreCat: /record/22652
DOI: 10.1021/acs.langmuir.9b01515

Enhancing the stability of DNA origami nanostructures: staple strand redesign versus enzymatic ligation
S. Ramakrishnan, L. Schärfen, K. Hunold, S. Fricke, G. Grundmeier, M. Schlierf, A. Keller, G. Krainer, Nanoscale 11 (2019) 16270–16276.
LibreCat: /record/22653
DOI: 10.1039/c9nr04460d