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1263 Publications
2020 | Journal Article | LibreCat-ID: 44995
@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale}, volume={152 (16)}, DOI={10.1063/5.0002167}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={164110} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44997
@article{Brehm_Radicke_Pulst_Shaabani_Sebastiani_Kressler_2020, title={Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions}, volume={25 (15)}, DOI={10.3390/molecules25153539}, journal={Molecules}, author={Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J.}, year={2020}, pages={3539} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44998
@article{Hunold_Eisermann_Brehm_Hinderberger_2020, title={Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water}, volume={124 (39)}, DOI={10.1021/acs.jpcb.0c04863}, journal={J. Phys. Chem. B}, author={Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D.}, year={2020}, pages={8601–8609} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44993
@article{Scarbath-Evers_Hammer_Golze_Brehm_Sebastiani_Widdra_2020, title={From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}, volume={12}, DOI={10.1039/C9NR06592J}, journal={Nanoscale}, author={Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and Sebastiani, D. and Widdra, W.}, year={2020}, pages={3834–3845} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44994
@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations}, volume={152 (11)}, DOI={10.1063/1.5140635}, journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}, year={2020}, pages={114114} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44999
@article{Weiß_Brehm_2020, title={Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence}, volume={25 (24)}, DOI={10.3390/molecules25245861}, journal={Molecules}, author={Weiß, M. and Brehm, Martin}, year={2020}, pages={5861} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 44996
@article{Brehm_Thomas_Gehrke_Kirchner_2020, title={TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation}, volume={152 (16)}, DOI={10.1063/5.0005078}, journal={J. Chem. Phys.}, author={Brehm, Martin and Thomas, M. and Gehrke, S. and Kirchner, B.}, year={2020}, pages={164105} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 24100
@article{Engelkemeier_Lindner_Bürger_Vaupel_Hartmann_Tiemann_Hoyer_Schaper_2020, title={Nano-architectural complexity of zinc oxide nanowall hollow microspheres and their structural properties}, volume={31}, DOI={10.1088/1361-6528/ab55bc}, journal={Nanotechnology}, author={Engelkemeier, Katja and Lindner, Jörg and Bürger, Julius and Vaupel, Kathrin and Hartmann, Marc and Tiemann, Michael and Hoyer, Kay-Peter and Schaper, Mirko}, year={2020}, pages={095701} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }
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2020 | Conference Paper | LibreCat-ID: 16898
@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }
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| arXiv
2020 | Preprint | LibreCat-ID: 40994
@article{Bauer_Steube_Päpcke_Bokareva_Reuter_Demeshko_Schoch_Hohloch_Meyer_Heinze_et al._2020, title={Janus-type dual emission of a Cyclometalated Iron(III) complex}, publisher={Research Square Platform LLC}, author={Bauer, Matthias and Steube, Jakob and Päpcke, Ayla and Bokareva, Olga and Reuter, Thomas and Demeshko, Serhiy and Schoch, Roland and Hohloch, Stephan and Meyer, Franc and Heinze, Katja and et al.}, year={2020} }
LibreCat
2020 | Journal Article | LibreCat-ID: 12878 |
@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }
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| arXiv
2020 | Journal Article | LibreCat-ID: 41022
@article{Kirchhof_Gugeler_Fischer_Nowakowski_Bauer_Alvarez-Barcia_Abitaev_Schnierle_Qawasmi_Frey_et al._2020, title={Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions}, volume={39}, DOI={10.1021/acs.organomet.0c00310}, number={17}, journal={Organometallics}, publisher={American Chemical Society (ACS)}, author={Kirchhof, Manuel and Gugeler, Katrin and Fischer, Felix Richard and Nowakowski, Michał and Bauer, Alina and Alvarez-Barcia, Sonia and Abitaev, Karina and Schnierle, Marc and Qawasmi, Yaseen and Frey, Wolfgang and et al.}, year={2020}, pages={3131–3145} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 41015
@article{Benedikter_Musso_Kesharwani_Sterz_Elser_Ziegler_Fischer_Plietker_Frey_Kästner_et al._2020, title={Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach}, volume={10}, DOI={10.1021/acscatal.0c03978}, number={24}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Benedikter, Mathis and Musso, Janis and Kesharwani, Manoj K. and Sterz, K. Leonard and Elser, Iris and Ziegler, Felix and Fischer, Felix and Plietker, Bernd and Frey, Wolfgang and Kästner, Johannes and et al.}, year={2020}, pages={14810–14823} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 41020
@article{Gregori_Nowakowski_Schoch_Pöllath_Zweck_Bauer_Jacobi von Wangelin_2020, title={Stereoselective Chromium‐Catalyzed Semi‐Hydrogenation of Alkynes}, volume={12}, DOI={10.1002/cctc.202000994}, number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Gregori, Bernhard J. and Nowakowski, Michał and Schoch, Anke and Pöllath, Simon and Zweck, Josef and Bauer, Matthias and Jacobi von Wangelin, Axel}, year={2020}, pages={5359–5363} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16311
@article{Burkhardt_Vukadinovic_Nowakowski_Kalinko_Rudolph_Carlsson_Jacob_Bauer_2020, title={Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy}, DOI={10.1021/acs.inorgchem.9b02092}, journal={Inorganic Chemistry}, author={Burkhardt, Lukas and Vukadinovic, Yannik and Nowakowski, Michał and Kalinko, Aleksandr and Rudolph, Julian and Carlsson, Per-Anders and Jacob, Christoph R. and Bauer, Matthias}, year={2020}, pages={3551–3561} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 25303
@article{Xue_Zhang_Fricke_Lüther_Yang_Meng_Bremser_Li_2019, title={Scalable and energy-efficient synthesis of CoxP for overall water splitting in alkaline media by high energy ball milling}, DOI={10.1039/c9se00607a}, journal={Sustainable Energy & Fuels}, author={Xue, Hongyao and Zhang, Haiqin and Fricke, Sebastian and Lüther, Marco and Yang, Zijiang and Meng, Alan and Bremser, Wolfgang and Li, Zhenjiang}, year={2019}, pages={1723–1729} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21364
@article{Grauke_Schepper_Rabeah_Schoch_Bentrup_Bauer_Brückner_2019, title={Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique in situ/operando Study}, DOI={10.1002/cctc.201901441}, journal={ChemCatChem}, author={Grauke, Reni and Schepper, Rahel and Rabeah, Jabor and Schoch, Roland and Bentrup, Ursula and Bauer, Matthias and Brückner, Angelika}, year={2019}, pages={1025–1035} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23619
@article{Beal_Hagström_Barrier_Gold-Parker_Prasanna_Bush_Passarello_Schelhas_Brüning_Tassone_et al._2019, title={Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials}, volume={2}, DOI={10.1016/j.matt.2019.11.001}, journal={Matter}, author={Beal, Rachel E. and Hagström, Nanna Zhou and Barrier, Julien and Gold-Parker, Aryeh and Prasanna, Rohit and Bush, Kevin A. and Passarello, Donata and Schelhas, Laura T. and Brüning, Karsten and Tassone, Christopher J. and et al.}, year={2019}, pages={207–219} }
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 23620
@article{Cao_Shyam_Wang_Toney_Steinrück_2019, title={Shedding X-ray Light on the Interfacial Electrochemistry of Silicon Anodes for Li-Ion Batteries}, volume={52}, DOI={10.1021/acs.accounts.9b00233}, journal={Accounts of Chemical Research}, author={Cao, Chuntian and Shyam, Badri and Wang, Jiajun and Toney, Michael F. and Steinrück, Hans-Georg}, year={2019}, pages={2673–2683} }
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