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Preferential graphitic-nitrogen formation in pyridine-extended graphene nanoribbons.

Autor: Bassi, Nicolò¹ (AUTHOR), Xu, Xiushang² (AUTHOR), Xiang, Feifei¹ (AUTHOR), Krane, Nils¹ (AUTHOR), Pignedoli, Carlo A.¹ (AUTHOR), Narita, Akimitsu² (AUTHOR) akimitsu.narita@oist.jp, Fasel, Roman^1,3 (AUTHOR), Ruffieux, Pascal¹ (AUTHOR) pascal.ruffieux@empa.ch

Publikováno v: Communications Chemistry. 11/21/2024, Vol. 7 Issue 1, p1-9. 9p.

Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study.

Autor: Karibayev, Mirat¹ (AUTHOR), Myrzakhmetov, Bauyrzhan² (AUTHOR), Wang, Yanwei^1,2 (AUTHOR) yanwei.wang@nu.edu.kz, Mentbayeva, Almagul¹ (AUTHOR) yanwei.wang@nu.edu.kz

Publikováno v: Molecules. Oct2024, Vol. 29 Issue 20, p4869. 14p.

Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study.

Autor: Fan, Jiake¹ (AUTHOR) fan_jk@njust.edu.cn, Yang, Lei¹ (AUTHOR), Ye, Lixin¹ (AUTHOR), Mei, Mengyun¹ (AUTHOR), Zhu, Weihua¹ (AUTHOR) zhuwh@njust.edu.cn

Publikováno v: Catalysts (2073-4344). Oct2024, Vol. 14 Issue 10, p739. 10p.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Autor: Kühne TD; Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany., Iannuzzi M; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Del Ben M; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Rybkin VV; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Seewald P; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Stein F; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Laino T; IBM Research Europe, CH-8803 Rüschlikon, Switzerland., Khaliullin RZ; Department of Chemistry, McGill University, CH-801 Sherbrooke St. West, Montreal, Quebec H3A 0B8, Canada., Schütt O; Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland., Schiffmann F; Centre of Policy Studies, Victoria University, Melbourne, Australia., Golze D; Department of Applied Physics, Aalto University, Otakaari 1, FI-02150 Espoo, Finland., Wilhelm J; Institute of Theoretical Physics, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany., Chulkov S; School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom., Bani-Hashemian MH; Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland., Weber V; IBM Research Europe, CH-8803 Rüschlikon, Switzerland., Borštnik U; Scientific IT Services, ETH Zürich, Zürich, Switzerland., Taillefumier M; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland., Jakobovits AS; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland., Lazzaro A; HPE Switzerland GmbH, Basel, Switzerland., Pabst H; Intel Extreme Computing, Software and Systems, Zürich, Switzerland., Müller T; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Schade R; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany., Guidon M; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Andermatt S; Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland., Holmberg N; Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, 00076 Aalto, Finland., Schenter GK; Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA., Hehn A; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Bussy A; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Belleflamme F; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland., Tabacchi G; Department of Science and High Technology, University of Insubria and INSTM, via Valleggio 9, I-22100 Como, Italy., Glöß A; BASF SE, Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany., Lass M; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany., Bethune I; Hartree Centre, Science and Technology Facilities Council, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom., Mundy CJ; Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA., Plessl C; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany., Watkins M; School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom., VandeVondele J; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland., Krack M; Laboratory for Scientific Computing and Modelling, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland., Hutter J; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 21; Vol. 152 (19), pp. 194103.