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Buchenau, Sören; Grimm-Lebsanft, Benjamin; Biebl, Florian; Glier, Tomke; Westphal, Lea; Reichstetter, Janika; Manske, Dirk; Fechner, Michael; Cavalleri, Andrea; Herres-Pawlis, Sonja; Rübhausen, Michael
Optically induced avoided crossing in graphene In: Physical review / B, Volume 108, Issue 7, Page(s) 075419 (2023)
[DOI:
10.1103/PhysRevB.108.075419]
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Fuchs, Martin; Schäfer, Pascal; Wagner, Wolf; Krumm, Ian; Walbeck, Marcel; Dietrich, Regina; Hoffmann, Alexander; Herres-Pawlis, Sonja
A Multitool for Circular Economy: Fast Ring‐Opening Polymerization and Chemical Recycling of (Bio)polyesters Using a Single Aliphatic Guanidine Carboxy Zinc Catalyst In: ChemSusChem : chemistry, sustainability, energy, materials, Volume 16, Issue 12, Page(s) e202300192 (2023)
[DOI:
10.1002/cssc.202300779]
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Laurini, Larissa Daniela; Béteille, Arthur; Fink, Gerhard; Herres-Pawlis, Sonja; Loubière, Karine
Experimental Data to the publication "Reactive Mass Transfer around Isolated Bubbles Rising in a Thin-Gap Cell" (2023)
[DOI:
10.22000/872]
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Burkart, Lisa; Eith, Alexander; Hoffmann, Alexander; Herres-Pawlis, Sonja
Experimental Data to the publication "Open Loop Recycling - Guanidine Iron(II) Polymerization Catalyst for the Depolymerization of Polylactide" (2023)
[DOI:
10.22000/890]
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Fuchs, Martin; Schäfer, Pascal M.; Wagner, Wolf; Krumm, Ian; Walbeck, Marcel; Dietrich, Regina; Hoffmann, Alexander; Herres-Pawlis, Sonja
Experimental Data to the publication "A Multitool for Circular Economy - Fast Ring-Opening Polymerization and Chemical Recycling of (Bio)polyesters Using a Single Aliphatic Guanidine Carboxy Zinc Catalyst" (2023)
[DOI:
10.22000/923]
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Fuchs, Martin; Schäfer, Pascal M.; Wagner, Wolf; Krumm, Ian; Walbeck, Marcel; Dietrich, Regina; Hoffmann, Alexander; Herres-Pawlis, Sonja
Experimental Data to the publication 'A Multitool for Circular Economy - Fast Ring-Opening Polymerization and Chemical Recycling of (Bio)polyesters Using a Single Aliphatic Guanidine Carboxy Zinc Catalyst' - part II (2023)
[DOI:
10.22000/952]
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Laurini, Larissa Daniela; Béteille, Arthur; Fink, Gerhard; Herres-Pawlis, Sonja; Loubière, Karine
Reactive Mass Transfer around Isolated Bubbles Rising in a Thin‐Gap Cell In: Chemical engineering & technology, Volume 46, Issue 8, Page(s) 1664-1672 (2023)
[DOI:
10.1002/ceat.202300031]
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Abdelshafy, Ali; Hermann, Alina; Herres-Pawlis, Sonja; Walther, Grit
Opportunities and Challenges of Establishing a Regional Bio‐based Polylactic Acid Supply Chain In: Global challenges, Volume 7, Issue 7, Page(s) 2200218 (2023)
[DOI:
10.1002/gch2.202200218]
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Hüppe, Henrika Maria; Iffland-Mühlhaus, Linda; Heck, Joshua; Eilers, Maverick; Gildenast, Hans; Schönfeld, Sophie; Dürrmann, Andreas; Hoffmann, Alexander; Weber, Birgit; Apfel, Ulf-Peter; Herres-Pawlis, Sonja
Triflate vs Acetonitrile: Understanding the Iron(II)-Based Coordination Chemistry of Tri(quinolin-8-yl)amine In: Inorganic chemistry, Volume 62, Issue 11, Page(s) 4435-4455 (2023)
[DOI:
10.1021/acs.inorgchem.2c03890]
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Parks, Nicole A.; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres-Pawlis, Sonja; Neumann, Steffen
The current landscape of author guidelines in chemistry through the lens of research data sharing (2023)
[DOI:
10.22000/702]
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Parks, Nicole Andrea; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres-Pawlis, Sonja; Neumann, Steffen
The current landscape of author guidelines in chemistry through the lens of research data sharing In: Pure and applied chemistry, Volume 95, Issue 4, Page(s) 439-450 (2023)
[DOI:
10.1515/pac-2022-1001]
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Tenhaef, Niklas; Hermann, Alina; Müller, Moritz Fabian; Görtz, Jonas; Marienhagen, Jan; Oldiges, Marco; Wiechert, Wolfgang; Bott, Michael; Jupke, Andreas; Hartmann, Laura; Herres-Pawlis, Sonja; Noack, Stephan
From Microbial Succinic Acid Production to Polybutylene Bio-Succinate Synthesis In: Chemie - Ingenieur - Technik : CIT, Volume 95, Issue 4, Page(s) 587-595 (2023)
[DOI:
10.1002/cite.202200163]
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Burkart, Lisa; Eith, Alexander; Hoffmann, Alexander; Herres-Pawlis, Sonja
Open Loop Recycling - Guanidine Iron(II) Polymerization Catalyst for the Depolymerization of Polylactide In: Chemistry : an Asian journal, Volume 18, Issue 5, Page(s) e202201195 (2022, 2023)
[DOI:
10.1002/asia.202201195]
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Herres-Pawlis, Sonja; Dalhoff, Rosalie; Schmidt, Regina U. S.; Steeb, Lena; Rabatinova, Kristina; Witte, Matthias; Teeuwen, Simon; Benjamaa, Salim; Hüppe, Henrika Maria; Hoffmann, Alexander
The Bridge towards a more stable and active Side-on-Peroxido (Cu2II(µ-ƞ2 : ƞ2-O2)) complex as a Tyrosinase Model System In: Harnessing non-covalent interactions for synthesis and catalysis : National Stem Learning Centre, York, UK and online : 12th-14th April 2023 / scientific committee: Chair Andrew Weller [und 4 weitere], Page(s) 134-153 (2022, 2023)
[DOI:
10.1039/D2FD00162D]
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Conen, Niclas; Fuchs, Martin; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jupke, Andreas
Taking the Next Step—Model‐Based Analysis of Robust and Non‐Toxic Zn Catalysts for the Ring Opening Polymerization of Lactide in the Polymer Melt In: Advanced sustainable systems, Volume 7, Issue 2, Page(s) 2200359 (2022, 2023)
[DOI:
10.1002/adsu.202200359]
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Conen, Niclas; Fuchs, Martin; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jupke, Andreas
Experimental data to the publication "Taking the next step - Model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt" - Part 2 (2022)
[DOI:
10.22000/808]
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Conen, Niclas; Fuchs, Martin; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jupke, Andreas
Experimental data to the publication "Taking the next step - Model-based analysis of robust and non-toxic Zn catalysts for the ring opening polymerization of lactide in the polymer melt" (2022)
[DOI:
10.22000/579]
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Hermann, Alina; Becker, Tabea; Schäfer, Martin A.; Hoffmann, Alexander; Herres-Pawlis, Sonja
Experimental MALDI-ToF-MS data to the publication "Effective Ligand Design: Zinc Complexes with Guanidine Hydroquinoline Ligands for Fast Lactide Polymerization and Chemical Recycling" (2022)
[DOI:
10.22000/693]
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Heck, Joshua; Metz, Fabian; Buchenau, Sören; Teubner, Melissa; Grimm-Lebsanft, Benjamin; Spaniol, Thomas Paul; Hoffmann, Alexander; Rübhausen, Michael; Herres-Pawlis, Sonja
DFT Optimised coordinates to the publication "Manipulating Electron Transfer − The Influence of Substituents on Novel Copper Guanidine Quinoline Complexes" (2022)
[DOI:
10.22000/613]
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Raßpe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph Udo; Heck, Joshua; Leonhard, Kai; Herres-Pawlis, Sonja
Experimental data and optimised coordinates to the publication Geometrical Benchmarking and Analysis of Redox Potentials of Copper(I/II) Guanidine-Quinoline Complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (Part III) (2022)
[DOI:
10.22000/593]
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Lam Pahm, Truc; Fazliev, Sunnatullo; Werner, Marius; Pampel, Julius; Müller, Christine Charlotte; Kovermann, Michael
Engineered globular β-sheet peptides as metal ion receptors
In: Journal of peptide science, Volume 28, Issue S 3, Page(s) P198 (2022)
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Rittinghaus, Ruth Dorina; Zenner, Johannes; Pich, Andrij; Kol, Moshe; Herres-Pawlis, Sonja
Data of the Publication: Master of Chaos and Order:Opposite Microstructures of PCL-co-PGA-co-PLA Accesible by a Single catalyst (2022)
[DOI:
10.5281/ZENODO.5872326]
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Rittinghaus, Ruth Dorina; Herres-Pawlis, Sonja
Catalysts as Key Enablers for the Synthesis of Bioplastics with Sophisticated Architectures : Dedicated to Prof. Klaus Jurkschat on the occasion of his 70th birthday In: Chemistry - a European journal, Volume 29, Issue 1, Page(s) e202202222 (2022)
[DOI:
10.1002/chem.202202222]
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Pelz, Peter; Herres-Pawlis, Sonja; Liermann, Johannes; Strauß, Florian; Ohse, David; Kockmann, Norbert; Liebau, Michael; Tschink, Daniel; Dierkes, Jens; Vandendorpe, Justine; Müller, Rabea; Förstner, Konrad; Hamann, Tobias; Keßler, Carsten; Heuer, Jan-Ocko; Hausen, Daniela Adele; Sauerland, Kristin; Bonn, Aletta; Münzmay, Andreas; Ortmeyer, Jochen; Hörner, Tanja
Working Group Charter Training Infrastructures (2022)
[DOI:
10.5281/ZENODO.6478698]
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Grabowski, Frédéric; Petrovskii, Vladislav S.; Fink, Fabian; Demco, Dan Eugen; Herres-Pawlis, Sonja; Potemkin, Igor I.; Pich, Andrij
Anisotropic microgels by supramolecular assembly and precipitation polymerization of pyrazole-modified monomers In: Advanced science, Volume 9, Issue 36, Page(s) 2204853 (2022)
[DOI:
10.1002/advs.202204853]
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Herres-Pawlis, Sonja; Bach, Felix; Bruno, Ian J.; Chalk, Stuart J.; Jung, Nicole; Liermann, Johannes C.; McEwen, Leah R.; Neumann, Steffen; Steinbeck, Christoph; Razum, Matthias; Koepler, Oliver
Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices In: Angewandte Chemie / International edition, Volume 61, Issue 51, Page(s) e202203038 (2022)
[DOI:
10.1002/anie.202203038]
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Fink, Fabian; Hüppe, Henrika Maria; Jung, Nicole; Hoffmann, Alexander; Herres-Pawlis, Sonja
Sharing is Caring : Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group In: Chemistry methods, Volume 2, Issue 10, Page(s) e202200026 (2022)
[DOI:
10.1002/cmtd.202200026]
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Brammer, Jan C.; Blanke, Gerd; Kellner, Claudia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Schatzschneider, Ulrich
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson In: Journal of cheminformatics, Volume 14, Issue 1, Page(s) 66 (2022)
[DOI:
10.1186/s13321-022-00640-5]
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Okumura, Akira; Ghana, Priyabrata; Fink, Fabian; Schmidt, Regina; Hoffmann, Alexander; Spaniol, Thomas; Herres-Pawlis, Sonja; Okuda, Jun
Formate complexes of tri- and tetravalent titanium supported by a tris(phenolato)amine ligand In: Dalton transactions, Volume 51, Issue 37, Page(s) 14345-14351 (2022)
[DOI:
10.1039/D2DT01739C]
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Kröckert, Konstantin Wilhelm; Garg, Felix; Heinz, Michel V.; Lange, Justin; Simões, Patricia P.; Schmidt, Regina; Bienemann, Olga; Hoffmann, Alexander; Herres-Pawlis, Sonja
Understanding the structure-activity relationship and performance of highly active novel ATRP catalysts In: Dalton transactions, Volume 51, Page(s) 13272-13287 (2022)
[DOI:
10.1039/d2dt01954j]
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Hermann, Alina; Becker, Tabea; Schäfer, Martin A.; Hoffmann, Alexander; Herres-Pawlis, Sonja
Effective Ligand Design: Zinc Complexes with Guanidine Hydroquinoline Ligands for Fast Lactide Polymerization and Chemical Recycling In: ChemSusChem : chemistry & sustainability, energy & materials, Volume 15, Issue 18, Page(s) e202201075 (2022)
[DOI:
10.1002/cssc.202201075]
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Hill, Stephen; Hermann, Alina; Hartmann, Laura; Herres-Pawlis, Sonja
Biologisch abbaubare Klebstoff-Zusammensetzung
(2022)
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Heck, Joshua; Metz, Fabian; Buchenau, Sören; Teubner, Melissa; Grimm-Lebsanft, Benjamin; Spaniol, Thomas; Hoffmann, Alexander; Rübhausen, Michael A.; Herres-Pawlis, Sonja
Manipulating electron transfer : the influence of substituents on novel copper guanidine quinolinyl complexes In: Chemical science, Volume 13, Issue 28, Page(s) 8274-8288 (2022)
[DOI:
10.1039/D2SC02910C]
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Raßpe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph Udo; Heck, Joshua; Leonhard, Kai; Herres-Pawlis, Sonja
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes : Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III) In: Journal of computational chemistry, Volume 44, Issue 3, Page(s) 319-328 (2022)
[DOI:
10.1002/jcc.26927]
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Fuchs, Martin; Walbeck, Marcel; Jagla, Eveline; Hoffmann, Alexander; Herres-Pawlis, Sonja
Guanidine Carboxy Zinc Complexes for the Chemical Recycling of Renewable Polyesters : Dedicated to Prof. Wolfgang Beck on occasion of his 90th birthday In: ChemPlusChem, Volume 87, Issue 5, Page(s) e202200029 (2022)
[DOI:
10.1002/cplu.202200029]
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Rittinghaus, Ruth Dorina; Zenner, Johannes; Pich, Andrij; Kol, Moshe; Herres-Pawlis, Sonja
Master of Chaos and Order: Opposite Microstructures of PCL-co-PGA-co-PLA Accessible by a Single Catalyst In: Angewandte Chemie / International edition, Volume 61, Issue 11, Page(s) e202112853 (2022)
[DOI:
10.1002/anie.202112853]
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Petrillo, Alexander; Hoffmann, Alexander; Becker, Jonathan; Herres-Pawlis, Sonja; Schindler, Siegfried
Copper Mediated Intramolecular vs. Intermolecular Oxygenations : The Spacer makes the Difference! In: European journal of inorganic chemistry, Volume 10, Page(s) E202100970 (2021, 2022)
[DOI:
10.1002/ejic.202100970]
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Stewart, Jack; Fuchs, Martin; Payne, Jack; Driscoll, Oliver; Kociok-Köhn, Gabrielle; Ward, Benjamin D.; Herres-Pawlis, Sonja; Jones, Matthew D.
Simple Zn(ii) complexes for the production and degradation of polyesters In: RSC Advances, Volume 12, Issue 3, Page(s) 1416-1424 (2022)
[DOI:
10.1039/d1ra09087a]
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Thomas, Fabian; Steden, Dominik; Eith, Alexander; Hoffmann, Alexander; Herres-Pawlis, Sonja
Chiral bis(pyrazolyl)methane copper(I) complexes and their application in nitrene transfer reactions In: Zeitschrift für Naturforschung / B, Volume 76, Issue 10/12, Page(s) 835-847 (2021)
[DOI:
10.1515/znb-2021-0140]
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Rittinghaus, Ruth Dorina; Karabulut, Aylin; Hoffmann, Alexander; Herres-Pawlis, Sonja
Nachtaktiv: Eisen‐Guanidin‐Komplex katalysiert ROP auf der schlafenden Seite der ATRP In: Angewandte Chemie, Volume 133, Issue 40, Page(s) 21965-21971 (2021)
[DOI:
10.1002/ange.202109053]
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Herres-Pawlis, Sonja; Pelz, Peter; Kockmann, Norbert; Gläser, Roger; Richter, Manuela; Liermann, Johannes; Ortmeyer, Jochen; Heine, Ina; Metzmacher, Amelie Isabel; Andres, Ann-Christin; Münzmay, Andreas; Heuer, Jan-Ocko; Hagener, Malte; Dierkes, Jens; Wiljes, Cord; Lindstädt, Birte
Sektionskonzept Training & Education zur Einrichtung einer Sektion im Verein Nationale Forschungsdateninfrastruktur (NFDI) e.V (2021)
[DOI:
10.5281/zenodo.5599769]
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Paul, Melanie; Teubner, Melissa; Grimm-Lebsanft, Benjamin; Buchenau, Sören; Hoffmann, Alexander; Rübhausen, Michael; Herres-Pawlis, Sonja
Influence of the amine donor on hybrid guanidine-stabilized Bis(μ-oxido) dicopper(III) complexes and their tyrosinase-like oxygenation activity towards polycyclic aromatic alcohols In: Journal of inorganic biochemistry, Volume 224, Page(s) 111541 (2021)
[DOI:
10.1016/j.jinorgbio.2021.111541]
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Rittinghaus, Ruth Dorina; Karabulut, Aylin; Hoffmann, Alexander; Herres-Pawlis, Sonja
Active in Sleep : Iron Guanidine Catalyst Performs ROP on Dormant Side of ATRP In: Angewandte Chemie / International edition, Volume 60, Issue 40, Page(s) 21795-21800 (2021)
[DOI:
10.1002/anie.202109053]
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Ortmeyer, Jochen; Schön, Florian; Jung, Nicole; Bach, Felix; Liermann, Johannes; Neumann, Steffen; Popp, Christian; Razum, Matthias; Koepler, Oliver; Steinbeck, Christoph; Herres-Pawlis, Sonja
NFDI4Chem - Fachkonsortium für die Chemie In: Bausteine Forschungsdatenmanagement, Volume 2021, Issue 2, Page(s) 34-45 (2021)
[DOI:
10.17192/BFDM.2021.2.8340]
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Schlüter, Michael; Herres-Pawlis, Sonja; Nieken, Ulrich; Tuttlies, Ute; Bothe, Dieter
Small-Scale Phenomena in Reactive Bubbly Flows: Experiments, Numerical Modeling, and Applications In: Annual review of chemical and biomolecular engineering, Volume 12, Page(s) 625-643 (2021)
[DOI:
10.1146/annurev-chembioeng-092220-100517]
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Markel, Ulrich; Sauer, Daniel Friedrich; Wittwer, Malte; Schiffels, Johannes; Cui, Haiyang; Davari, Mehdi D.; Kröckert, Konstantin Wilhelm; Herres-Pawlis, Sonja; Okuda, Jun; Schwaneberg, Ulrich
Chemogenetic Evolution of a Peroxidase-like Artificial Metalloenzyme In: ACS catalysis, Volume 11, Issue 9, Page(s) 5079-5087 (2021)
[DOI:
10.1021/acscatal.1c00134]
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Thomas, Fabian; Oster, Matthias; Schön, Florian; Göbgen, Kai Cedrik; Amarouch, Benedikt; Steden, Dominik; Hoffmann, Alexander; Herres-Pawlis, Sonja
A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions In: Dalton transactions, Volume 50, Issue 19, Page(s) 6444-6462 (2021)
[DOI:
10.1039/D1DT00832C]
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Lackmann, Carina; Brendt, Julia; Seiler, Thomas-Benjamin; Hermann, Alina; Metz, Angela; Schäfer, Pascal; Herres-Pawlis, Sonja; Hollert, Henner
The Green toxicology approach : insight towards the eco-toxicologically safe development of benign catalysts In: Journal of hazardous materials, Volume 416, Page(s) 125889 (2021)
[DOI:
10.1016/j.jhazmat.2021.125889]
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Jung, Nicole; Neumann, Steffen; Koepler, Oliver; Bach, Felix; Popp, Christian; Liermann, Johannes; Razum, Matthias; Steinbeck, Christoph; Herres-Pawlis, Sonja
NFDI4Chem - Infrastruktur für den digitalen Wandel in der Chemischen Forschung In: Bunsen-Magazin, Volume 23, Issue 2, Page(s) 100-103 (2021)
[DOI:
10.26125/r978-6f93]
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Kröckert, Konstantin Wilhelm; Mannsperger, Johannes; Rösener, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja
Increasing the Activity of Copper Guanidine Quinoline Catalysts : Substitution at the Quinoline Backbone Leads to Highly Active Complexes for ATRP : Dedicated to Professor Peter Klüfers on the occasion of his 70th birthday In: Zeitschrift für anorganische und allgemeine Chemie : ZAAC, Volume 647, Issue 8, Page(s) 832-842 (2021)
[DOI:
10.1002/zaac.202000461]
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Paul, Melanie; Hoffmann, Alexander; Herres-Pawlis, Sonja
Room temperature stable multitalent : highly reactive and versatile copper guanidine complexes in oxygenation reactions In: Journal of biological inorganic chemistry : JBIC, Volume 26, Issue 2/3, Page(s) 249-263 (2021)
[DOI:
10.1007/s00775-021-01849-9]
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Engel, Robin Y.; Ekimova, Maria; Miedema, Piter S.; Kleine, Carlo; Ludwig, Jan; Ochmann, Miguel; Grimm-Lebsanft, Benjamin; Ma, Rory; Teubner, Melissa; Dziarzhytski, Siarhei; Brenner, Günter; Czwalinna, Marie Kristin; Rösner, Benedikt; Kim, Tae Kyu; David, Christian; Herres-Pawlis, Sonja; Rübhausen, Michael; Nibbering, Erik T. J.; Huse, Nils; Beye, Martin
Shot noise limited soft x-ray absorption spectroscopy in solution at a SASE-FEL using a transmission grating beam splitter In: Structural dynamics, Volume 8, Issue 1, Page(s) 014303 (2021)
[DOI:
10.1063/4.0000049]
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Koepler, Oliver; Liermann, Johannes; Schön, Florian; Herres-Pawlis, Sonja
Forschungsdatenmanagement : Zeit für den Abschied vom analogen Laborbuch In: Nachrichten aus der Chemie, Volume 68, Issue 12, Page(s) 20-23 (2020)
[DOI:
10.1002/nadc.20204095910]
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Liermann, Johannes C.; Koepler, Oliver; Herres-Pawlis, Sonja
Research Data in Chemistry : Results of the first NFDI4Chem Community Survey In: Zeitschrift für anorganische und allgemeine Chemie : ZAAC, Volume 646, Issue 21, Page(s) 1748-1757 (2020)
[DOI:
10.1002/zaac.202000339]
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Hermann, Alina; Hill, Stephen; Metz, Angela; Heck, Joshua; Hoffmann, Alexander; Hartmann, Laura; Herres‐Pawlis, Sonja
Next Generation of Zinc Bisguanidine Polymerization Catalysts towards Highly Crystalline, Biodegradable Polyesters In: Angewandte Chemie / International edition, Volume 59, Issue 48, Page(s) 21778-21784 (2020)
[DOI:
10.1002/anie.202008473]
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Keisers, Kristina; Hüppe, Henrika Maria; Iffland-Mühlhaus, Linda; Hoffmann, Alexander; Göbel, Christoph; Apfel, Ulf-Peter; Weber, Birgit; Herres-Pawlis, Sonja
Interplay of Spin Crossover and Coordination-Induced Spin State Switch for Iron Bis(pyrazolyl)methanes in Solution In: Inorganic chemistry, Volume 59, Issue 20, Page(s) 15343-15354 (2020)
[DOI:
10.1021/acs.inorgchem.0c02306]
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Lerch, Markus; Weitzer, Markus; Stumpf, Tim-Daniel J.; Laurini, Larissa Daniela; Hoffmann, Alexander; Becker, Jonathan; Miska, Andreas; Göttlich, Richard; Herres-Pawlis, Sonja; Schindler, Siegfried
Kinetic Investigation of the Reaction of Dioxygen with the Copper(I) Complex [Cu(Pim i Pr2 )(CH 3 CN)]CF 3 SO 3 {Pim i Pr2 = Tris[2-(1,4-diisopropylimidazolyl)]phosphine} In: European journal of inorganic chemistry, Volume 2020, Issue 33, Page(s) 3143-3150 (2020)
[DOI:
10.1002/ejic.202000462]
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Steinbeck, Christoph; Koepler, Oliver; Bach, Felix; Herres-Pawlis, Sonja; Jung, Nicole; Liermann, Johannes; Neumann, Steffen; Razum, Matthias; Baldauf, Carsten; Biedermann, Frank; Bocklitz, Thomas; Boehm, Franziska; Broda, Frank; Czodrowski, Paul; Engel, Thomas; Hicks, Martin; Kast, Stefan; Kettner, Carsten; Koch, Wolfram; Lanza, Giacomo; Link, Andreas; Mata, Ricardo; Nagel, Wolfgang; Porzel, Andrea; Schlörer, Nils; Schulze, Tobias; Weinig, Hans-Georg; Wenzel, Wolfgang; Wessjohann, Ludger; Wulle, Stefan
NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany In: Research ideas and outcomes, Volume 6, Page(s) e55852 (2020)
[DOI:
10.3897/rio.6.e55852]
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Paul, Melanie; Teubner, Melissa; Grimm-Lebsanft, Benjamin; Golchert, Christiane; Meiners, Yannick; Senft, Laura; Keisers, Kristina; Liebhäuser, Patricia; Rösener, Thomas; Biebl, Florian; Buchenau, Sören; Naumova, Maria; Murzin, Vadim; Krug, Roxanne; Hoffmann, Alexander; Pietruszka, Jörg; Ivanović-Burmazović, Ivana; Rübhausen, Michael; Herres-Pawlis, Sonja
Exceptional Substrate Diversity in Oxygenation Reactions Catalyzed by a Bis(μ-oxo) Copper Complex In: Chemistry - a European journal, Volume 26, Issue 34, Page(s) 7556-7562 (2020)
[DOI:
10.1002/chem.202000664]
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Herres-Pawlis, Sonja; Schäfer, Pascal Martin
Robust Guanidine Metal Catalysts for the Ring-Opening Polymerization of Lactide under Industrially Relevant Conditions In: ChemPlusChem, Volume 85, Issue 5, Page(s) 1044-1052 (2020)
[DOI:
10.1002/cplu.202000252]
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Schäfer, Dominic; Fink, Fabian; Kleinschmidt, Denise; Keisers, Kristina; Thomas, Fabian; Hoffmann, Alexander; Pich, Andrij; Herres-Pawlis, Sonja
Enhanced catalytic activity of copper complexes in microgels for aerobic oxidation of benzyl alcohols In: Chemical communications : ChemComm, Volume 56, Issue 42, Page(s) 5601-5604 (2020)
[DOI:
10.1039/D0CC02433C]
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Hüppe, Henrika Maria; Keisers, Kristina; Fink, Fabian; Mürtz, Sonja Dorothea; Hoffmann, Alexander; Iffland, Linda; Apfel, Ulf-Peter; Herres-Pawlis, Sonja
Catalytically Active Iron(IV)oxo Species Based on a Bis(pyridinyl)phenanthrolinylmethane : Dedicated to Prof. Sason Shaik In: Israel journal of chemistry, Volume 60, Issue 10/11, Page(s) 987-998 (2020)
[DOI:
10.1002/ijch.202000009]
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Herres-Pawlis, Sonja
New stereocontrol on the block In: Nature chemistry, Volume 12, Issue 2, Page(s) 107-109 (2020)
[DOI:
10.1038/s41557-020-0417-4]
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Fuchs, Martin; Schmitz, Sebastian; Schäfer, Pascal M.; Secker, Tim; Metz, Angela; Ksiazkiewicz, Agnieszka N.; Pich, Andrij; Kögerler, Paul; Monakhov, Kirill Yu; Herres-Pawlis, Sonja
Mononuclear zinc(II) Schiff base complexes as catalysts for the ring-opening polymerization of lactide In: European polymer journal : EPJ, Volume 122, Page(s) 109302 (2019, 2020)
[DOI:
10.1016/j.eurpolymj.2019.109302]
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Rittinghaus, Ruth Dorina; Tremmel, Jakub; Ruzicka, Ales; Conrads, Christian Martin; Albrecht, Pascal; Hoffmann, Alexander; Ksiazkiewicz, Agnieszka; Pich, Andrij; Jambor, Roman; Herres-Pawlis, Sonja
Undiscovered potential : Ge catalysts for lactide polymerization In: Chemistry - a European journal, Volume 26, Issue 1, Page(s) 212-221 (2019, 2020)
[DOI:
10.1002/chem.201903949]
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Herres-Pawlis, Sonja; Koepler, Oliver; Steinbeck, Christoph
NFDI4Chem: Digitalen und kulturellen Wandel in der Chemie gestalten In: Angewandte Chemie, Volume 131, Issue 32, Page(s) 10880-10882 (2019)
[DOI:
10.1002/ange.201907260]
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Herres-Pawlis, Sonja; Koepler, Oliver; Steinbeck, Christoph
NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry In: Angewandte Chemie / International edition, Volume 58, Issue 32, Page(s) 10766-10768 (2019)
[DOI:
10.1002/anie.201907260]
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Mertens, M. A. Stephanie; Thomas, Fabian; Nöth, Maximilian Wolfgang Stefan; Moegling, Julian; El-Awaad, Islam; Sauer, Daniel Friedrich; Dhoke, Gaurao V.; Xu, Wenjing; Pich, Andrij; Herres-Pawlis, Sonja; Schwaneberg, Ulrich
One‐pot Two‐Step Chemoenzymatic Cascade for the Synthesis of a Bis‐benzofuran Derivative In: European journal of organic chemistry, Volume 2019, Issue 37, Page(s) 6341-6346 (2019)
[DOI:
10.1002/ejoc.201900904]
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Kameke, A. v.; Kastens, S.; Rüttinger, S.; Herres-Pawlis, Sonja; Schlüter, M.
How coherent structures dominate the residence time in a bubble wake: An experimental example In: Chemical engineering science, Volume 207, Page(s) 317-326 (2019)
[DOI:
10.1016/j.ces.2019.06.033]
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Schäfer, Pascal M.; Dankhoff, Katja; Rothemund, Matthias; Ksiazkiewicz, Agnieszka; Pich, Andrij; Schobert, Rainer; Weber, Birgit; Herres-Pawlis, Sonja
Towards New Robust Zn(II) Complexes for the Ring-Opening Polymerization of Lactide Under Industrially Relevant Conditions In: ChemistryOpen : icluding thesis treasury, Volume 8, Issue 7, Page(s) 1020-1026 (2019)
[DOI:
10.1002/open.201900199]
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Felis, Francisco; Strassl, Florian; Laurini, Larissa Daniela; Dietrich, Nicolas; Billet, Anne-Marie; Roig, Véronique; Herres-Pawlis, Sonja; Loubière, Karine
Using a bio-inspired copper complex to investigate reactive mass transfer around an oxygen bubble rising freely in a thin-gap cell In: Chemical engineering science, Volume 207, Page(s) 1256-1269 (2019)
[DOI:
10.1016/j.ces.2019.07.045]
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Ghosh, Swarup; Schäfer, Pascal M.; Dittrich, Dennis; Scheiper, Christoph; Steiniger, Phillip; Fink, Gerhard Hermann-Josef Thomas; Ksiazkiewicz, Agnieszka; Tjaberings, Alexander; Wölper, Christoph; Gröschel, André H.; Pich, Andrij; Herres-Pawlis, Sonja; Schulz, Stephan
Heterolepic β‐Ketoiminate Zinc Phenoxide Complexes as Efficient Catalysts for the Ring Opening Polymerization of Lactide In: ChemistryOpen : including thesis treasury, Volume 8, Issue 7, Page(s) 951-960 (2019)
[DOI:
10.1002/open.201900203]
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Brazeau, Sarah E. N.; Norwine, Emily E.; Hannigan, Steven F.; Orth, Nicole; Ivanović-Burmazović, Ivana; Rukser, Dieter; Biebl, Florian; Grimm-Lebsanft, Benjamin; Praedel, Gregor; Teubner, Melissa; Rübhausen, Michael; Liebhäuser, Patricia; Rösener, Thomas; Stanek, Julia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Doerrer, Linda H.
Dual oxidase/oxygenase reactivity and resonance Raman spectra of {Cu3O2} moiety with perfluoro- t -butoxide ligands In: Dalton transactions, Volume 48, Issue 20, Page(s) 6899-6909 (2019)
[DOI:
10.1039/C9DT00516A]
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Schäfer, Pascal Martin; McKeown, Paul; Fuchs, Martin; Rittinghaus, Ruth Dorina; Hermann, Alina; Henkel, Johanna; Seidel, Sebastian; Roitzheim, Christoph; Ksiazkiewicz, Agnieszka; Hoffmann, Alexander; Pich, Andrij; Jones, Matthew D.; Herres-Pawlis, Sonja
Tuning a robust system: N,O zinc guanidine catalysts for the ROP of lactide In: Dalton transactions, Volume 48, Issue 18, Page(s) 6071-6082 (2019)
[DOI:
10.1039/C8DT04938F]
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Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Kollai, Helen; Prabhune, Ajinkya; Herold, Hendrik; Deicke, Aline; Dressler, Christiane; Dolhoff, Julia; Stanek, Julia; Hoffmann, Alexander; Müller-Pfefferkorn, Ralph; Schrade, Torsten; Meinel, Gotthard; Herres-Pawlis, Sonja; Nagel, Wolfgang E.
The MASi repository service : Comprehensive, metadata-driven and multi-community research data management In: Future generation computer systems, Volume 94, Page(s) 879-894 (2018, 2019)
[DOI:
10.1016/j.future.2017.12.023]
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Peter, Sophia; Kaulen, Corinna; Hoffmann, Alexander; Ogieglo, Wojciech; Karthäuser, Silvia; Homberger, Melanie; Herres-Pawlis, Sonja; Simon, Ulrich
Stepwise Growth of Ruthenium Terpyridine Complexes on Au Surfaces In: The journal of physical chemistry / C, Volume 123, Issue 11, Page(s) 6537-6548 (2019)
[DOI:
10.1021/acs.jpcc.8b12039]
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Rittinghaus, Ruth Dorina; Schäfer, Pascal M.; Albrecht, Pascal; Conrads, Christian Martin; Hoffmann, Alexander; Ksiazkiewicz, Agnieszka; Bienemann, Olga; Pich, Andrij; Herres-Pawlis, Sonja
New Kids in Lactide Polymerization: Highly Active and Robust Iron Guanidine Complexes as Superior Catalysts In: ChemSusChem, Volume 12, Issue 10, Page(s) 2161-2165 (2019)
[DOI:
10.1002/cssc.201900481]
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Grunzke, Richard; Hartmann, Volker; Jejkal, Thomas; Kollai, Helen; Dressler, Christiane; Dolhoff, Julia; Stanek, Julia; Herold, Hendrik; Hoffmann, Alexander; Müller-Pfefferkorn, Ralph; Schrade, Torsten; Herres-Pawlis, Sonja; Meinel, Gotthard; Nagel, Wolfgang E.
Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service In: 26th Euromicro International Conference on Parallel, Distributed, and Network-Based Processing : PDP 2018 : Cambridge, United Kingdom, 21-23 March 2018 : proceedings / edited by Ivan Merelli, Pietro Liò and Igor Kotenko (2018)
[DOI:
10.1109/PDP2018.2018.00059]
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Herber, Ulrich; Moegling, Julian; Siris, Rita; Hoffmann, Alexander; Mayer, Peter; Göbel, Christoph; Lochenie, Charles; Weber, Birgit; Herres-Pawlis, Sonja
A Study on FeII, ZnII and CuII Complexes with Novel Tridentate Bis(pyrazolyl)methane Ligands In: Zeitschrift für anorganische und allgemeine Chemie : ZAAC = Journal of inorganic and general chemistry, Volume 644, Issue 23, Page(s) 1576-1592 (2018)
[DOI:
10.1002/zaac.201800095]
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Stanek, Julia; Konrad, Marc; Mannsperger, Johannes; Hoffmann, Alexander; Herres-Pawlis, Sonja
Influence of Functionalized Substituents on the Electron-Transfer Abilities of Copper Guanidinoquinoline Complexes In: European journal of inorganic chemistry, Volume 2018, Issue 46, Page(s) 4997-5006 (2018)
[DOI:
10.1002/ejic.201801078]
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Strassl, Florian; Hoffmann, Alexander; Grimm-Lebsanft, Benjamin; Rukser, Dieter; Biebl, Florian; Tran, Mai Anh; Metz, Fabian; Rübhausen, Michael; Herres-Pawlis, Sonja
Fluorescent Bis(guanidine) Copper Complexes as Precursors for Hydroxylation Catalysis In: Inorganics : open access journal, Volume 6, Issue 4, Page(s) 114 (2018)
[DOI:
10.3390/inorganics6040114]
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Rösener, Thomas; Kröckert, Konstantin Wilhelm; Hoffmann, Alexander; Herres-Pawlis, Sonja
The Curious Case of a Phenylated Guanidinoquinoline Ligand: Synthesis, Complexes and ATRP Properties of DMEG6phqu In: Zeitschrift für anorganische und allgemeine Chemie : ZAAC = Journal of inorganic and general chemistry, Volume 644, Issue 21, Page(s) 1317-1328 (2018)
[DOI:
10.1002/zaac.201800258]
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Steiniger, Phillip; Schäfer, Pascal M.; Wölper, Christoph; Henkel, Johanna; Ksiazkiewicz, Agnieszka; Pich, Andrij; Herres-Pawlis, Sonja; Schulz, Stephan
Synthesis, Structures, and Catalytic Activity of Homo‐ and Heteroleptic Ketoiminate Zinc Complexes in Lactide Polymerization In: European journal of inorganic chemistry, Volume 2018, Issue 36, Page(s) 4014-4021 (2018)
[DOI:
10.1002/ejic.201800504]
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Ottenwaelder, Xavier (Editor); Herres-Pawlis, Sonja (Editor)
Bioinorganic and bio-inspired chemistry of copper
In: Inorganica chimica acta, Volume 481, Page(s) 1-200 (2018)
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Ottenwaelder, Xavier; Herres-Pawlis, Sonja
Bio-inorganic chemistry of copper In: Inorganica chimica acta, Volume 481, Page(s) 1-3 (2018)
[DOI:
10.1016/j.ica.2018.03.005]
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Grimm-Lebsanft, Benjamin; Brett, C.; Strassl, Florian; Rukser, D.; Biednov, M.; Biebl, F.; Naumova, M.; Hoffmann, Alexander; Akinsinde, L.; Brückner, D.; Herres-Pawlis, Sonja; Rübhausen, M.
A cryostat for low temperature resonance Raman measurements on operando oxygenated bioinorganic model complexes In: Inorganica chimica acta, Volume 481, Page(s) 176-180 (2017, 2018)
[DOI:
10.1016/j.ica.2017.07.010]
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Rösener, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja
Next Generation of Guanidine Quinoline Copper Complexes for Highly Controlled ATRP: Influence of Backbone Substitution on Redox Chemistry and Solubility In: European journal of inorganic chemistry, Volume 2018, Issue 27, Page(s) 3164-3175 (2018)
[DOI:
10.1002/ejic.201800511]
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Moegling, Julian; Hoffmann, Alexander; Thomas, Fabian; Orth, Nicole; Liebhäuser, Patricia; Herber, Ulrich; Rampmaier, Robert; Stanek, Julia; Fink, Gerhard; Ivanović-Burmazović, Ivana; Herres-Pawlis, Sonja
Designed To React: Terminal Copper Nitrenes and Their Application in Catalytic C−H Aminations In: Angewandte Chemie / International edition, Volume 57, Issue 29, Page(s) 9154-9159 (2018)
[DOI:
10.1002/anie.201713171]
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Moegling, Julian; Hoffmann, Alexander; Thomas, Fabian; Orth, Nicole; Liebhäuser, Patricia; Herber, Ulrich; Rampmaier, Robert; Stanek, Julia; Fink, Gerhard; Ivanović-Burmazović, Ivana; Herres-Pawlis, Sonja
Maßgeschneiderte terminale Kupfernitrene für katalytische C-H-Aminierungen In: Angewandte Chemie, Volume 130, Issue 29, Page(s) 9294-9299 (2018)
[DOI:
10.1002/ange.201713171]
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Moegling, Julian; Hoffmann, Alexander; Orth, Nicole; Venderbosch, Bas; Rampmeier, Robert; Ivanović-Burmazović, Ivana; Tromp, Moniek; Herres-Pawlis, Sonja
Novel copper N-tosyl nitrenes from bis(pyrazolyl)methane ligands: Investigation of their reactivity towards catalysis
In: ACS national meeting, Volume 255 (2018)
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Stanek, Julia; Hoffmann, Alexander; Herres-Pawlis, Sonja
Copper guanidinoquinoline complexes as entatic state models of electron transfer proteins
In: ACS national meeting. - 255, Page(s) 64 (2018)
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Rösener, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja
Copper guanidine quinoline complexes as catalysts in ATRP : Prediction of activities via DFT and isodesmic reactions
In: ACS national meeting. - 255, Page(s) 680 (2018)
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Liebhäuser, Patricia; Wilfer, Claudia; Hoffmann, Alexander; Herres-Pawlis, Sonja
Tyrosinase model systems with efficient catalytic activity
In: ACS national meeting. - 255, Page(s) 65 (2018)
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Paul, Melanie; Strassl, Florian; Hoffmann, Alexander; Hoffmann, Marko; Schlüter, Michael; Herres-Pawlis, Sonja
Reaction Systems for Bubbly Flows In: European journal of inorganic chemistry, Volume 2018, Issue 20-21, Page(s) 2101-2124 (2018)
[DOI:
10.1002/ejic.201800146]
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Zöller, Thomas; Dietz, Christina; Winter, Florian; Pöttgen, Rainer; Gorelsky, Serge I.; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jurkschat, Klaus
Rational Syntheses and Serendipity: Complexes [LSnPtCl2(SMe2)]2, [{LSnPtCl(SMe2)}2SnCl2], [(LSn)3(PtCl2)(PtClSnCl){LSn(Cl)OH}], and [O(SnCl)2(SnL)2] with L=MeN(CH2CMe2O)2 In: Chemistry - a European journal, Volume 24, Issue 21, Page(s) 5551-5561 (2018)
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10.1002/chem.201703520]
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Bouška, Marek; Tydlitát, Jiří; Jirásko, Robert; Ruzicka, Aleš; Dostál, Libor; Herres-Pawlis, Sonja; Hoffmann, Alexander; Jambor, Roman
Reactivity of a N→Sn Coordinated Distannyne: Reduction and Hydrogen Abstraction In: European journal of inorganic chemistry, Volume 2018, Issue 19, Page(s) 2038-2044 (2018)
[DOI:
10.1002/ejic.201800370]
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Benders, Stefan; Strassl, Florian; Fenger, Bastian; Blümich, Bernhard; Herres-Pawlis, Sonja; Küppers, Markus
Imaging of copper oxygenation reactions in a bubble flow In: Magnetic resonance in chemistry, Volume 56, Issue 9, Page(s) 826-830 (2018)
[DOI:
10.1002/mrc.4742]
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Stanek, Julia; Hoffmann, Alexander; Herres-Pawlis, Sonja
Renaissance of the entatic state principle In: Coordination chemistry reviews, Volume 365, Page(s) 103-121 (2018)
[DOI:
10.1016/j.ccr.2018.03.009]
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Gesing, Sandra; Dooley, Rion; Pierce, Marlon; Krüger, Jens; Grunzke, Richard; Herres-Pawlis, Sonja; Hoffmann, Alexander
Gathering requirements for advancing simulations in HPC infrastructures via science gateways In: Future generation computer systems, Volume 82, Page(s) 544-554 (2017, 2018)
[DOI:
10.1016/j.future.2017.02.042]
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Dicke, B.; Hoffmann, Alexander; Stanek, Julia; Rampp, M. S.; Grimm-Lebsanft, B.; Biebl, F.; Rukser, D.; Maerz, B.; Göries, D.; Naumova, M.; Biednov, M.; Neuber, G.; Wetzel, A.; Hofmann, S. M.; Roedig, P.; Meents, A.; Bielecki, J.; Andreasson, J.; Beyerlein, K. R.; Chapman, H. N.; Bressler, C.; Zinth, W.; Rübhausen, M.; Herres-Pawlis, Sonja
Transferring the entatic-state principle to copper photochemistry In: Nature chemistry, Volume 10, Issue 3, Page(s) 355-362 (2018)
[DOI:
10.1038/nchem.2916]
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Hoffmann, Alexander; Herres-Pawlis, Sonja
Theoretical Studies on Tyrosinase Models In: Encyclopedia of inorganic and bioinorganic chemistry / Robert A. Scott (ed.), Page(s) 1-15 (2017)
[DOI:
10.1002/9781119951438.eibc2249]
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Metz, Angela; Heck, Joshua; Gohlke, Clara; Kröckert, Konstantin Wilhelm; Louven, Yannik; McKeown, Paul; Hoffmann, Alexander; Jones, Matthew D.; Herres-Pawlis, Sonja
Reactivity of Zinc Halide Complexes Containing Camphor-Derived Guanidine Ligands with Technical rac-Lactide In: Inorganics : open access journal, Volume 5, Issue 4, Page(s) 85 (2017)
[DOI:
10.3390/inorganics5040085]
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Metz, Angela; McKeown, Paul; Esser, Bastian; Gohlke, Clara; Kröckert, Konstantin Wilhelm; Laurini, Larissa Daniela; Scheckenbach, Michael; McCormick, Strachan N.; Oswald, Michaela; Hoffmann, Alexander; Jones, Matthew D.; Herres-Pawlis, Sonja
ZnII Chlorido Complexes with Aliphatic, Chiral Bisguanidine Ligands as Catalysts in the Ring-Opening Polymerisation of rac-Lactide Using FT-IR Spectroscopy in Bulk In: European journal of inorganic chemistry, Volume 2017, Issue 47, Page(s) 5557-5570 (2017)
[DOI:
10.1002/ejic.201701147]
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Stanek, Julia; Sackers, Nina; Fink, Fabian; Paul, Melanie; Peters, Laurens; Grunzke, Richard; Hoffmann, Alexander; Herres-Pawlis, Sonja
Copper Guanidinoquinoline Complexes as Entatic State Models of Electron-Transfer Proteins In: Chemistry - a European journal, Volume 23, Issue 62, Page(s) 15738-15745 (2017)
[DOI:
10.1002/chem.201703261]
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Witte, Matthias; Herres-Pawlis, Sonja
Relativistic effects at the Cu2O2 core - a density functional theory study In: Physical chemistry, chemical physics : PCCP, Volume 19, Issue 39, Page(s) 26880-26889 (2017)
[DOI:
10.1039/C7CP04686C]
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Schäfer, Pascal M.; Fuchs, Martin; Ohligschläger, Andreas; Rittinghaus, Ruth Dorina; McKeown, Paul; Akin, Enver; Schmidt, Maximilian; Hoffmann, Alexander; Liauw, Marcel; Jones, Matthew D.; Herres-Pawlis, Sonja
Highly Active N,O Zinc Guanidine Catalysts for the Ring-Opening Polymerization of Lactide In: ChemSusChem : chemistry & sustainability, energy & materials, Volume 10, Issue 18, Page(s) 3547-3556 (2017)
[DOI:
10.1002/cssc.201701237]
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Liebhäuser, Patricia; Keisers, Kristina; Hoffmann, Alexander; Schnappinger, Thomas; Sommer, Isabella Eva; Thoma, Anne; Wilfer, Claudia; Schoch, Roland; Stührenberg, Kai; Bauer, Matthias; Dürr, Maximilian; Ivanović-Burmazović, Ivana; Herres-Pawlis, Sonja
Record Broken: A Copper Peroxide Complex with Enhanced Stability and Faster Hydroxylation Catalysis In: Chemistry - a European journal, Volume 23, Issue 50, Page(s) 12171-12183 (2017)
[DOI:
10.1002/chem.201700887]
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Schlüter, Michael; Billet, Anne-Marie; Herres-Pawlis, Sonja
Editorial: Reactive Bubbly Flows In: Chemical engineering & technology, Volume 40, Issue 8, Page(s) 1384-1384 (2017)
[DOI:
10.1002/ceat.201770085]
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Schlüter, Michael (Editor); Billet, Anne-Marie (Editor); Herres-Pawlis, Sonja (Editor)
Special Issue: Reactive Bubbly Flows
In: Chemical engineering & technology, Volume 40, Issue 8, Page(s) 1379-1528 (2017)
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Oppermann, Alexander; Laurini, Larissa Daniela; Etscheidt, Fabian; Hollmann, Katharina; Strassl, Florian; Hoffmann, Alexander; Schurr, Daniela; Dittmeyer, Roland; Rinke, Günter; Herres-Pawlis, Sonja
Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer In: Chemical engineering & technology, Volume 40, Issue 8, Page(s) 1475-1483 (2017)
[DOI:
10.1002/ceat.201600691]
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Kastens, Sven; Timmermann, Jens; Strassl, Florian; Rampmaier, Robert F.; Hoffmann, Alexander; Herres-Pawlis, Sonja; Schlüter, Michael
Test System for the Investigation of Reactive Taylor Bubbles In: Chemical engineering & technology, Volume 40, Issue 8, Page(s) 1494-1501 (2017)
[DOI:
10.1002/ceat.201700047]
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Hannigan, Steven F.; Arnoff, Amanda I.; Neville, Sarah E.; Lum, June S.; Golen, James A.; Rheingold, Arnold L.; Orth, Nicole; Ivanović-Burmazović, Ivana; Liebhäuser, Patricia; Rösener, Thomas; Stanek, Julia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Doerrer, Linda H.
On the Way to a Trisanionic {Cu3O2} Core for Oxidase Catalysis: Evidence of an Asymmetric Trinuclear Precursor Stabilized by Perfluoropinacolate Ligands In: Chemistry - a European journal, Volume 23, Issue 34, Page(s) 8212-8224 (2017)
[DOI:
10.1002/chem.201605926]
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Strassl, Florian; Grimm-Lebsanft, Benjamin; Rukser, Dieter; Biebl, Florian; Biednov, Mykola; Brett, Calvin; Timmermann, Riccardo; Metz, Fabian; Hoffmann, Alexander; Rübhausen, Michael; Herres-Pawlis, Sonja
Oxygen Activation by Copper Complexes with an Aromatic Bis(guanidine) Ligand In: European journal of inorganic chemistry, Volume 2017, Issue 27, Page(s) 3350-3359 (2017)
[DOI:
10.1002/ejic.201700528]
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Witte, Matthias; Rohrmüller, Martin; Gerstmann, Uwe; Henkel, Gerald; Schmidt, Wolf Gero; Herres-Pawlis, Sonja
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus In: Journal of computational chemistry, Volume 38, Issue 20, Page(s) 1752-1761 (2017)
[DOI:
10.1002/jcc.24798]
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Herber, Ulrich; Hegner, Katharina; Wolters, Daniel; Siris, Rita; Wrobel, Karina; Hoffmann, Alexander; Lochenie, Charles; Weber, Birgit; Kuckling, Dirk; Herres-Pawlis, Sonja
Iron(II) and Zinc(II) Complexes with Tetradentate Bis(pyrazolyl)methane Ligands as Catalysts for the Ring-Opening Polymerisation of rac-Lactide In: European journal of inorganic chemistry, Volume 2017, Issue 10, Page(s) 1341-1354 (2017)
[DOI:
10.1002/ejic.201601345]
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Kuckling, Dirk; Zukowski, Mariola; Rösener, Thomas; Herres-Pawlis, Sonja
Atmospheric pressure photo-ionization mass spectrometry for the detection of labile end groups in poly(styrene) In: European polymer journal : EPJ, Volume 90, Page(s) 209-219 (2017)
[DOI:
10.1016/j.eurpolymj.2017.03.013]
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Hollmann, Katharina; Oppermann, Alexander; Witte, Matthias; Li, Sun; Amen, Maike; Flörke, Ulrich; Egold, Hans; Henkel, Gerald; Herres-Pawlis, Sonja
Copper(I) Complexes with Thiourea Derivatives as Ligands: Revealing Secrets of Their Bonding Scheme In: European journal of inorganic chemistry, Volume 2017, Issue 9, Page(s) 1266-1279 (2017)
[DOI:
10.1002/ejic.201601547]
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Oppermann, Alexander; Wehrhahn, Christoph; Flörke, Ulrich; Herres-Pawlis, Sonja; Henkel, Gerald
Direct Electrochemical Synthesis of an Unusual Complex Salt: Almost Structural Identity - Different Charge In: Zeitschrift für anorganische und allgemeine Chemie, Volume 643, Issue 3, Page(s) 266-275 (2017)
[DOI:
10.1002/zaac.201600408]
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Moegling, Julian; Hoffmann, Alexander; Herres-Pawlis, Sonja
Insights into Copper-Poly(pyrazolyl)methane-Catalyzed Reactions for Organic Transformations In: Synthesis, Volume 49, Issue 02, Page(s) 225-236 (2016, 2017)
[DOI:
10.1055/s-0036-1588892]
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Grunzke, Richard; Krüger, Jens; Jäkel, René; Nagel, Wolfgang E.; Herres-Pawlis, Sonja; Hoffmann, Alexander
Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support In: Journal of grid computing, Volume 15, Issue 1, Page(s) 41-53 (2016, 2017)
[DOI:
10.1007/s10723-016-9362-2]
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Liebhäuser, Patricia; Hoffmann, Alexander; Herres-Pawlis, Sonja
Tyrosinase Models : Synthesis, Spectroscopy, Theory, and Catalysis In: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2016)
[DOI:
10.1016/B978-0-12-409547-2.11554-9]
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Hoffmann, Alexander; Herres-Pawlis, Sonja
Sepia, Sonnenbräune und Stromkabel : Kupfer ist überall!
In: Aktuelle Wochenschau, Volume 2016, Issue Woche 9, Page(s) 3 Seiten (2016)
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Gesing, Sandra; Krüger, Jens; Grunzke, Richard; Herres-Pawlis, Sonja; Hoffmann, Alexander
Using Science Gateways for Bridging the Differences between Research Infrastructures In: Journal of grid computing, Volume 14, Issue 4, Page(s) 545-557 (2016)
[DOI:
10.1007/s10723-016-9385-8]
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Vollmers, Nora Jenny; Müller, Patrick; Hoffmann, Alexander; Herres-Pawlis, Sonja; Rohrmüller, Martin; Schmidt, Wolf Gero; Gerstmann, Uwe; Bauer, Matthias
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State In: Inorganic chemistry, Volume 55, Issue 22, Page(s) 11694-11706 (2016)
[DOI:
10.1021/acs.inorgchem.6b01704]
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Wetzel, A.; Biebl, F.; Beyerlein, K. R.; Stanek, Julia; Gumprecht, L.; Hoffmann, Alexander; Herres-Pawlis, Sonja; Bajt, S.; Chapman, H. N.; Grimm-Lebsanft, B.; Rukser, D.; Rübhausen, M.
Jet delivery system for Raman scattering on bio-inorganic compounds In: Applied physics letters, Volume 109, Issue 21, Page(s) 213502 (2016)
[DOI:
10.1063/1.4967476]
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Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry In: Journal of cheminformatics, Volume 8, Issue 1, Page(s) 58 (2016)
[DOI:
10.1186/s13321-016-0169-8]
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Hejda, Martin; Lyčka, Antonín; Mikysek, Tomáš; Jambor, Roman; Růžička, Aleš; Vinklárek, Jaromír; Wilfer, Claudia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Dostál, Libor
Homolytic, Heterolytic, Mesolytic - As You Like It: Steering the Cleavage of a HC(sp 3 )−C(sp 3 )H Bond in Bis(1 H -2,1-benzazaborole) Derivatives In: Chemistry - a European journal, Volume 22, Issue 43, Page(s) 15340-15349 (2016)
[DOI:
10.1002/chem.201602698]
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Metz, Angela; Hoffmann, Alexander; Hock, Kristina; Herres-Pawlis, Sonja
Katalysatoren für die Produktion von Biokunststoffen : Von Mais und Zuckerrohr zum Joghurtbecher In: Chemie in unserer Zeit, Volume 50, Issue 5, Page(s) 316-325 (2016)
[DOI:
10.1002/ciuz.201600691]
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Metz, Angela; Plothe, Ramona; Glowacki, Britta; Koszalkowski, Andreas; Scheckenbach, Michael; Beringer, Andreas; Rösener, Thomas; Michaelis de Vasconcellos, Janna; Haase, Roxana; Flörke, Ulrich; Hoffmann, Alexander; Herres-Pawlis, Sonja
Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring-Opening Polymerisation of d,l-Lactide In: European journal of inorganic chemistry, Volume 2016, Issue 31, Page(s) 4974-4987 (2016)
[DOI:
10.1002/ejic.201600870]
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Hoffmann, Alexander; Wern, Miriam; Hoppe, Tobias; Witte, Matthias; Haase, Roxana; Liebhäuser, Patricia; Glatthaar, Jörg; Herres-Pawlis, Sonja; Schindler, Siegfried
Hand in Hand: Experimental and Theoretical Investigations into the Reactions of Copper(I) Mono- and Bis(guanidine) Complexes with Dioxygen In: European journal of inorganic chemistry, Volume 2016, Issue 29, Page(s) 4744-4751 (2016)
[DOI:
10.1002/ejic.201600906]
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Hoffmann, Alexander; Stanek, Julia; Dicke, Benjamin; Peters, Laurens; Grimm-Lebsanft, Benjamin; Wetzel, Alina; Jesser, Anton; Bauer, Matthias; Gnida, Manuel; Meyer-Klaucke, Wolfram; Rübhausen, Michael; Herres-Pawlis, Sonja
Implications of Guanidine Substitution on Copper Complexes as Entatic-State Models In: European journal of inorganic chemistry : EurJIC, Volume 2016, Issue 29, Page(s) 4731-4743 (2016)
[DOI:
10.1002/ejic.201600655]
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Schurr, Daniela; Strassl, Florian; Liebhäuser, Patricia; Rinke, Günter; Dittmeyer, Roland; Herres-Pawlis, Sonja
Decay kinetics of sensitive bioinorganic species in a SuperFocus mixer at ambient conditions In: Reaction chemistry & engineering, Volume 1, Issue 5, Page(s) 485-493 (2016)
[DOI:
10.1039/C6RE00119J]
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Rösener, Thomas; Bienemann, Olga; Sigl, Kerstin; Schopp, Nora; Schnitter, Fabian; Flörke, Ulrich; Hoffmann, Alexander; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
A Comprehensive Study of Copper Guanidine Quinoline Complexes: Predicting the Activity of Catalysts in ATRP with DFT In: Chemistry - a European journal, Volume 22, Issue 38, Page(s) 13550-13562 (2016)
[DOI:
10.1002/chem.201602223]
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Oppermann, Alexander; Dick, Regina; Wehrhahn, Christoph; Flörke, Ulrich; Herres-Pawlis, Sonja; Henkel, Gerald
Copper(I) Thiolate Heteroadamantane Cage Structures with Relevance to Metalloproteins In: European journal of inorganic chemistry, Volume 2016, Issue 23, Page(s) 3744-3755 (2016)
[DOI:
10.1002/ejic.201600247]
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Witte, Matthias; Grimm-Lebsanft, Benjamin; Goos, Arne; Binder, Stephan; Rübhausen, Michael; Bernard, Martin; Neuba, Adam; Gorelsky, Serge; Gerstmann, Uwe; Henkel, Gerald; Gero Schmidt, Wolf; Herres-Pawlis, Sonja
Optical response of the Cu 2 S 2 diamond core in Cu2II(NGuaS) 2 Cl 2 In: Journal of computational chemistry, Volume 37, Issue 24, Page(s) 2181-2192 (2016)
[DOI:
10.1002/jcc.24439]
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Hollmann, Katharina; Oppermann, Alexander; Amen, Maike; Flörke, Ulrich; Egold, Hans; Hoffmann, Alexander; Herres-Pawlis, Sonja; Henkel, Gerald
Addressing Hydrogen Bonding Motifs by Suited Substitution of Thioureas In: Zeitschrift für anorganische und allgemeine Chemie, Volume 642, Issue 9/10, Page(s) 660-669 (2016)
[DOI:
10.1002/zaac.201600126]
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Hoffmann, Alexander; Herres-Pawlis, Sonja
Donor-driven conformational flexibility in a real-life catalytic dicopper(II) peroxo complex In: Physical chemistry, chemical physics : PCCP, Volume 18, Issue 9, Page(s) 6430-6440 (2015, 2016)
[DOI:
10.1039/C5CP05009J]
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Glöge, Thomas; Aal, Frooke; Filimon, Sabina-Alexandra; Jones, Peter G.; Michaelis de Vasconcellos, Janna; Herres-Pawlis, Sonja; Tamm, Matthias
Erratum: Transition Metal Complexes Containing C2‐Symmetric Bis‐(imidazolin‐2‐imine) Ligands Derived from a 1‐Alkyl‐3‐arylimidazolin‐2‐ylidene In: Zeitschrift für anorganische und allgemeine Chemie, Volume 641, Issue 14, Page(s) 2369-2369 (2015)
[DOI:
10.1002/zaac.201510006]
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Stanek, Julia; Rösener, Thomas; Metz, Angela; Mannsperger, Johannes; Hoffmann, Alexander; Herres-Pawlis, Sonja
Guanidine Metal Complexes for Bioinorganic Chemistry and Polymerisation Catalysis In: Topics in heterocyclic chemistry, Volume 39, Page(s) 95-164 (2015)
[DOI:
10.1007/7081_2015_173]
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Gesing, Sandra; Dooley, Rion; Pierce, Marlon; Kruger, Jens; Grunzke, Richard; Herres-Pawlis, Sonja; Hoffmann, Alexander
Science gateways : leveraging modeling and simulations in HPC infrastructures via increased usability In: 2015 International Conference on High Performance Computing Simulation (HPCS 2015) : Amsterdam, Netherlands, 20 - 24 July 2015 : [13th annual meeting] / [in technical cooperation with the ACM; IEEE ... Ed.: Waleed W. Smari], Page(s) 19-26 (2015)
[DOI:
10.1109/HPCSim.2015.7237017]
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Grunzke, Richard; Aguilera, Alvaro; Nagel, Wolfgang E.; Krüger, Jens; Herres-Pawlis, Sonja; Hoffmann, Alexander; Gesing, Sandra
Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery In: 2015 IEEE 11th International Conference on eScience (eScience 2015) : Munich, Germany, 31 August - 4 September 2015 : [including workshop papers] (2015)
[DOI:
10.1109/eScience.2015.72]
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Moegling, Julian; Benischke, Andreas D.; Hammann, Jeffrey M.; Vepřek, Nynke A.; Zoller, Florian; Rendenbach, Bettina; Hoffmann, Alexander; Sievers, Holger; Schuster, Michael; Knochel, Paul; Herres-Pawlis, Sonja
Bis(pyrazolyl)methane Copper Complexes as Robust and Efficient Catalysts for Sonogashira Couplings In: European journal of organic chemistry, Volume 2015, Issue 34, Page(s) 7475-7483 (2015)
[DOI:
10.1002/ejoc.201501117]
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Herres-Pawlis, Sonja; Haase, Roxana; Verma, Pratik; Hoffmann, Alexander; Kang, Peng; Stack, T. Daniel P.
Formation of Hybrid Guanidine-Stabilized Bis(μ-oxo)dicopper Cores in Solution : electronic and Steric Perturbations In: European journal of inorganic chemistry, Volume 2015, Issue 32, Page(s) 5426-5436 (2015)
[DOI:
10.1002/ejic.201500884]
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Wilfer, Claudia; Liebhäuser, Patricia; Hoffmann, Alexander; Erdmann, Hannes; Grossmann, Oleg; Runtsch, Leander; Paffenholz, Eva; Schepper, Rahel; Dick, Regina; Bauer, Matthias; Dürr, Maximilian; Ivanović-Burmazović, Ivana; Herres-Pawlis, Sonja
Efficient Biomimetic Hydroxylation Catalysis with a Bis(pyrazolyl)imidazolylmethane Copper Peroxide Complex In: Chemistry - a European journal, Volume 21, Issue 49, Page(s) 17639-17649 (2015)
[DOI:
10.1002/chem.201501685]
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Glöge, Thomas; Aal, Frouke; Filimon, Sabina-Alexandra; Jones, Peter G.; Michaelis de Vasconcellos, Janna; Herres-Pawlis, Sonja; Tamm, Matthias
Transition Metal Complexes Containing C 2 -Symmetric Bis(imidazolin-2-imine) Ligands Derived from a 1-Alkyl-3-arylimidazolin-2-ylidene In: Zeitschrift für anorganische und allgemeine Chemie, Volume 641, Issue 12-/13, Page(s) 2204-2214 (2015)
[DOI:
10.1002/zaac.201500569]
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Döring, Artjom; Flörke, Ulrich; Hoffmann, Alexander; Jones, Matthew D.; Kuckling, Dirk; Michaelis de Vasconcellos, Janna; Herres-Pawlis, Sonja
Zinc Complexes with Guanidine-Pyridine Hybrid Ligands : anion Effect and Catalytic Activity In: Zeitschrift für anorganische und allgemeine Chemie, Volume 641, Issue 12/13, Page(s) 2147-2156 (2015)
[DOI:
10.1002/zaac.201500538]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; Rösener, Thomas; Krüger, Jens; Grunzke, Richard; Gesing, Sandra
Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways In: 2015 7th International Workshop on Science Gateways (IWSG 2015) : Budapest, Hungary, 3-5 June 2015 / sponsored by Centre for Research Computing, University of Notre Dame; Euro One; MTA SZTAKI; LPDS; cloudSME ; technically cosponsored by IEEE Technical Committee on Scalable Computing, Technical Area on Science Gateways, Page(s) 47-52 (2015)
[DOI:
10.1109/IWSG.2015.13]
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Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Herres-Pawlis, Sonja; Hoffmann, Alexander
Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures In: 2015 7th International Workshop on Science Gateways (IWSG 2015) : Budapest, Hungary, 3-5 June 2015 / sponsored by Centre for Research Computing, University of Notre Dame; Euro One; MTA SZTAKI; LPDS; cloudSME ; technically cosponsored by IEEE Technical Committee on Scalable Computing, Technical Area on Science Gateways, Page(s) 73-79 (2015)
[DOI:
10.1109/IWSG.2015.10]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; Balaskó, Ákos; Kacsuk, Peter; Birkenheuer, Georg; Brinkmann, André; de la Garza, Luis; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Terstyansky, Gabor; Weingarten, Noam
Quantum chemical meta-workflows in MoSGrid In: Concurrency and computation, Volume 27, Issue 2, Page(s) 344-357 (2015)
[DOI:
10.1002/cpe.3292]
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Citek, Cooper; Herres-Pawlis, Sonja; Stack, T. Daniel P.
Low Temperature Syntheses and Reactivity of Cu2O2 Active-Site Models In: Accounts of chemical research, Volume 48, Issue 8, Page(s) 2424-2433 (2015)
[DOI:
10.1021/acs.accounts.5b00220]
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Novák, Miroslav; Bouska, Marek; Dostál, Libor; Ruzicka, Ales; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jambor, Roman
Less Is More : Three-Coordinate C,N-Chelated Distannynes and Digermynes In: Chemistry - a European journal, Volume 21, Issue 21, Page(s) 7820-7829 (2015)
[DOI:
10.1002/chem.201500695]
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Rohrmüller, Martin; Hoffmann, Alexander; Thierfelder, Christian; Herres-Pawlis, Sonja; Schmidt, Wolf Gero
The Cu 2 O 2 torture track for a real-life system : [Cu 2 (btmgp) 2 O 2 ] 2+ oxo and peroxo species in density functional calculations † In: Journal of computational chemistry, Volume 36, Issue 22, Page(s) 1672-1685 (2015)
[DOI:
10.1002/jcc.23983]
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Wilfer, Claudia; Liebhäuser, Patricia; Erdmann, Hannes; Hoffmann, Alexander; Herres-Pawlis, Sonja
Biomimetic Hydroxylation Catalysis Through Self-Assembly of a Bis(pyrazolyl)methane Copper-Peroxo Complex In: European journal of inorganic chemistry, Volume 2015, Issue 3, Page(s) 494-502 (2015)
[DOI:
10.1002/ejic.201402957]
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Gay-Lussac-Humboldt-Preis: W. Kunz / Clara-Immerwahr-Preis: A. Company / Forschungspreis der Peter-und-Traudl-Engelhorn-Stiftung: S. van de Linde 4787 / Preise der Bayerischen Akademie der Wissenschaften: S. Herres-Pawlis und S. M. Huber In: Angewandte Chemie, Volume 127, Issue 16, Page(s) 4787 - 4787 (2015)
[DOI:
10.1002/ange.201502092]
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Hoffmann, Alexander; Rohrmüller, Martin; Jesser, Anton; Vieira, Ines dos Santos; Schmidt, Wolf Gero; Herres-Pawlis, Sonja
Corrigendum: Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes : Insights from TD-DFT and many-body perturbation theory (Part II) In: Journal of computational chemistry, Volume 36, Issue 4, Page(s) 272-272 (2014, 2015)
[DOI:
10.1002/jcc.23793]
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Vránová, Iva; Jambor, Roman; Růžička, Aleš; Hoffmann, Alexander; Herres-Pawlis, Sonja; Dostál, Libor
Antimony( iii ) and bismuth( iii ) amides containing pendant N-donor groups : a combined experimental and theoretical study In: Dalton transactions, Volume 44, Issue 1, Page(s) 395-400 (2015)
[DOI:
10.1039/C4DT02692F]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; de la Garza, Luis; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Nagel, Wolfgang E.; Terstyansky, Gabor; Weingarten, Noam
Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway In: 2014 6th International Workshop on Science Gateways (IWSG 2014) : Dublin, Ireland, 3-5 June 2014 / IEEE, Page(s) 73-78 (2014)
[DOI:
10.1109/IWSG.2014.20]
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Hoffmann, Alexander; Herres-Pawlis, Sonja
Hiking on the potential energy surface of a functional tyrosinase model : implications of singlet, broken-symmetry and triplet description In: Chemical communications, Volume 50, Issue 4, Page(s) 403-405 (2013, 2014)
[DOI:
10.1039/C3CC46893C]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; de la Garza, Luis; Kruger, Jens; Grunzke, Richard
Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway In: 2014 6th International Workshop on Science Gateways (IWSG 2014) : Dublin, Ireland, 3-5 June 2014 / IEEE, Page(s) 67-72 (2014)
[DOI:
10.1109/IWSG.2014.18]
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Krüger, Jens; Grunzke, Richard; Herres-Pawlis, Sonja; Hoffmann, Alexander; de la Garza, Luis; Kohlbacher, Oliver; Nagel, Wolfgang E.; Gesing, Sandra
Performance Studies on Distributed Virtual Screening In: BioMed research international, Volume 2014, Page(s) 624024 (2014)
[DOI:
10.1155/2014/624024]
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Hoffmann, Alexander; Bienemann, Olga; Vieira, Ines dos Santos; Herres-Pawlis, Sonja
New Guanidine-Pyridine Copper Complexes and their Application in ATRP In: Polymers, Volume 6, Issue 4, Page(s) 995-1007 (2014)
[DOI:
10.3390/polym6040995]
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Grunzke, Richard; Breuers, Sebastian; Gesing, Sandra; Herres-Pawlis, Sonja; Kruse, Martin; Blunk, Dirk; de la Garza, Luis; Packschies, Lars; Schäfer, Patrick; Schärfe, Charlotta; Schlemmer, Tobias; Steinke, Thomas; Schuller, Bernd; Müller-Pfefferkorn, Ralph; Jäkel, René; Nagel, Wolfgang E.; Atkinson, Malcolm; Krüger, Jens
Standards-based metadata management for molecular simulations In: Concurrency and computation, Volume 26, Issue 10, Page(s) 1744-1759 (2014)
[DOI:
10.1002/cpe.3116]
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Kruger, Jens; Grunzke, Richard; Gesing, Sandra; Breuers, Sebastian; Brinkmann, Andre; de la Garza, Luis; Kohlbacher, Oliver; Kruse, Martin; Nagel, Wolfgang E.; Packschies, Lars; Muller-Pfefferkorn, Ralph; Schafer, Patrick; Scharfe, Charlotta; Steinke, Thomas; Schlemmer, Tobias; Warzecha, Klaus Dieter; Zink, Andreas; Herres-Pawlis, Sonja
The MoSGrid Science Gateway : A Complete Solution for Molecular Simulations In: Journal of chemical theory and computation, Volume 10, Issue 6, Page(s) 2232-2245 (2014)
[DOI:
10.1021/ct500159h]
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Hoffmann, Alexander; Flörke, Ulrich; Herres-Pawlis, Sonja
Insights into Different Donor Abilities in Bis(pyrazolyl)pyridinylmethane Transition Metal Complexes In: European journal of inorganic chemistry, Volume 2014, Issue 13, Page(s) 2296-2306 (2014)
[DOI:
10.1002/ejic.201400056]
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Hoffmann, Alexander; Bienemann, Olga; Vieira, Ines dos Santos; Herres-Pawlis, Sonja
Neue aromatische Bisguanidin-Kupfer-Komplexe und ihre Anwendung in der ATRP In: Zeitschrift für Naturforschung / B, Volume 69, Issue 5, Page(s) 589-595 (2014)
[DOI:
10.5560/znb.2014-4019]
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Herber, Ulrich; Hoffmann, Alexander; Lochenie, Charles; Weber, Birgit; Herres-Pawlis, Sonja
N-Donor Competition in Iron Bis(chelate) Bis(pyrazolyl)pyridinylmethane Complexes In: Zeitschrift für Naturforschung / B, Volume 69, Issue 11-12, Page(s) 1206-1214 (2014, 2015)
[DOI:
10.5560/znb.2014-4176]
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Krabbe, Stefan; Wagner, Michael; Löw, Christian; Dietz, Christina; Schürmann, Markus; Hoffmann, Alexander; Herres-Pawlis, Sonja; Lutter, Michael; Jurkschat, Klaus
Syntheses and Molecular Structures of [RSn{W(CO)3Cp}2][W(CO)3Cp], [RSn{W(CO)3Cp}Cl2], and [RSn{W(CO)3Cp}Cr(CO)5] (R = [4-t-Bu-2,6-{P(O)(OR′)2}2C6H2], R′ = Et, i-Pr). Autoionization Induced by Intramolecular P═O→Sn Coordination In: Organometallics, Volume 33, Issue 17, Page(s) 4433-4441 (2014)
[DOI:
10.1021/om500649d]
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Hoffmann, Alexander; Binder, Stephan; Jesser, Anton; Haase, Roxana; Flörke, Ulrich; Gnida, Manuel; Salomone Stagni, Marco; Meyer-Klaucke, Wolfram; Lebsanft, Benjamin; Grünig, Lara Elena; Schneider, Simon; Hashemi, Maryam; Goos, Arne; Wetzel, Alina; Rübhausen, Michael; Herres-Pawlis, Sonja
Den entatischen Zustand im Griff : ein Duo von Kupfer-Komplexen In: Angewandte Chemie, Volume 126, Issue 1, Page(s) 305-310 (2013, 2014)
[DOI:
10.1002/ange.201306061]
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Hoffmann, Alexander; Binder, Stephan; Jesser, Anton; Haase, Roxana; Flörke, Ulrich; Gnida, Manuel; Salomone Stagni, Marco; Meyer-Klaucke, Wolfram; Lebsanft, Benjamin; Grünig, Lara Elena; Schneider, Simon; Hashemi, Maryam; Goos, Arne; Wetzel, Alina; Rübhausen, Michael; Herres-Pawlis, Sonja
Catching an Entatic State-A Pair of Copper Complexes In: Angewandte Chemie / International edition, Volume 53, Issue 1, Page(s) 299-304 (2013, 2014)
[DOI:
10.1002/anie.201306061]
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Jesser, Anton; Rohrmüller, Martin; Schmidt, Wolf Gero; Herres-Pawlis, Sonja
Geometrical and optical benchmarking of copper guanidine-quinoline complexes : Insights from TD-DFT and many-body perturbation theory In: Journal of computational chemistry, Volume 35, Issue 1, Page(s) 1-17 (2013, 2014)
[DOI:
10.1002/jcc.23449]
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Hoffmann, Alexander; Grunzke, Richard; Herres-Pawlis, Sonja
Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes In: Journal of computational chemistry, Volume 35, Issue 27, Page(s) 1943-1950 (2014)
[DOI:
10.1002/jcc.23706]
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Hoffmann, Alexander; Rohrmüller, Martin; Jesser, Anton; Vieira, Ines dos Santos; Schmidt, Wolf Gero; Herres-Pawlis, Sonja
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes : Insights from TD-DFT and many-body perturbation theory (part II) In: Journal of computational chemistry, Volume 35, Issue 29, Page(s) 2146-2161 (2014)
[DOI:
10.1002/jcc.23740]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; Gesing, Sandra; de la Garza, Luis; Krüger, Jens; Grunzke, Richard
User-friendly metaworkflows in quantum chemistry In: 2013 IEEE International Conference on Cluster Computing (Cluster 2013) : 23 - 27 Sept. 2013, Indianapolis, IN ; [including] the 5th Workshop on Interfaces and Architectures for Scientific Data Storage (IASDS), Page(s) 3 S. (2013)
[DOI:
10.1109/CLUSTER.2013.6702700]
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Herres-Pawlis, Sonja; Hoffmann, Alexander; Balasko, Akos; Kacsuk, Peter; Birkenheuer, Georg; Brinkmann, Andre; Gesing, Sandra; Krüger, Jens; Grunzke, Richard; Packschies, Lars; Terstyansky, Gabor; Weingarten, Noam
User-friendly workflows in quantum chemistry
In: Proceedings of the 5th International Workshop on Science Gateways : Zurich, Switzerland, 3-5 June, 2013 / edited by Tamas Kiss, Page(s) 6 S. (2013)
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Herres-Pawlis, Sonja; Hoffmann, Alexander; Grunzke, Richard; Packschies, Lars
Orbital analysis of oxo and peroxo dicopper complexes via quantum chemical workflows in MoSGrid
In: [Proceedings of the 5th International Workshop on Science Gateways : Zurich, Switzerland, 3-5 June, 2013 / edited by Tamas Kiss], Page(s) 6 S. (2013)
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Vieira, Ines dos Santos; Dietz, Christina; Mohr, Fabian; Beckert, Rainer; Herres-Pawlis, Sonja
Oxalic Amidines : Protonation Studies and Activity in Lactide Polymerisation In: European journal of inorganic chemistry, Volume 2013, Issue 1, Page(s) 99-108 (2012, 2013)
[DOI:
10.1002/ejic.201200838]
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Iovkova-Berends, Ljuba; Seiger, Miriam; Westfeld, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jurkschat, Klaus
Extending the Family of N-Heterocyclic Heavy Carbene Analogues : Synthesis and Crystal and Molecular Structures of MeN[CH2C(O)N(R)]2Sn (R = Me2NCH2CH2, PhCH2, Me3CCH2) (Eur. J. Inorg. Chem. 34/2013) In: European journal of inorganic chemistry, Volume 2013, Issue 34, Page(s) Cover picture + 5809-5809 (2013)
[DOI:
10.1002/ejic.201390154]
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Iovkova-Berends, Ljuba; Seiger, Miriam; Westfeld, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jurkschat, Klaus
Extending the Family of N-Heterocyclic Heavy Carbene Analogues : Synthesis and Crystal and Molecular Structures of MeN[CH2C(O)N(R)]2Sn (R = Me2NCH2CH2, PhCH2, Me3CCH2) In: European journal of inorganic chemistry, Volume 2013, Issue 34, Page(s) 5808-5808 (2013)
[DOI:
10.1002/ejic.201301413]
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Iovkova-Berends, Ljuba; Seiger, Miriam; Westfeld, Thomas; Hoffmann, Alexander; Herres-Pawlis, Sonja; Jurkschat, Klaus
Extending the Family of N-Heterocyclic Heavy Carbene Analogues : Synthesis and Crystal and Molecular Structures of MeN[CH2C(O)N(R)]2Sn (R = Me2NCH2CH2, PhCH2, Me3CCH2) In: European journal of inorganic chemistry, Volume 2013, Issue 34, Page(s) 5836-5842 (2013)
[DOI:
10.1002/ejic.201300535]
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Hoffmann, Alexander; Herres-Pawlis, Sonja
Dissection of Different Donor Abilities Within Bis(pyrazolyl)pyridinylmethane Transition Metal Complexes In: Zeitschrift für anorganische und allgemeine Chemie, Volume 639, Issue 8/9, Page(s) 1426-1432 (2013)
[DOI:
10.1002/zaac.201300103]
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Vieira, Ines dos Santos; Whitelaw, Emma L.; Jones, Matthew D.; Herres-Pawlis, Sonja
Synergistic Empirical and Theoretical Study on the Stereoselective Mechanism for the Aluminum Salalen Complex Mediated Polymerization of rac -Lactide In: Chemistry - a European journal, Volume 19, Issue 15, Page(s) 4712-4716 (2013)
[DOI:
10.1002/chem.201203973]
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Wagner, Michael; Deáky, Vajk; Dietz, Christina; Martincová, Jana; Mahieu, Bernard; Jambor, Roman; Herres-Pawlis, Sonja; Jurkschat, Klaus
Insights into the Intramolecular Donor Stabilisation of Organostannylene Palladium and Platinum Complexes : Syntheses, Structures and DFT Calculations In: Chemistry - a European journal, Volume 19, Issue 21, Page(s) 6695-6708 (2013)
[DOI:
10.1002/chem.201203511]
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von Grebe, Philipp; Suntharalingam, Kogularamanan; Vilar, Ramon; Sanz Miguel, Pablo J.; Herres-Pawlis, Sonja; Lippert, Bernhard
A Conformationally Flexible Dinuclear Pt II Complex with Differential Behavior of its Two States toward Quadruplex DNA In: Chemistry - a European journal, Volume 19, Issue 34, Page(s) 11429-11438 (2013)
[DOI:
10.1002/chem.201301400]
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Hoffmann, Alexander; Citek, Cooper; Binder, Stephan; Goos, Arne; Rübhausen, Michael; Troeppner, Oliver; Ivanović-Burmazović, Ivana; Wasinger, Erik C.; Stack, T. Daniel P.; Herres-Pawlis, Sonja
Katalytische Phenolhydroxylierung mit Sauerstoff : Substratvielfalt jenseits der Proteinmatrix von Tyrosinase In: Angewandte Chemie, Volume 125, Issue 20, Page(s) 5508-5512 (2013)
[DOI:
10.1002/ange.201301249]
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Hoffmann, Alexander; Citek, Cooper; Binder, Stephan; Goos, Arne; Rübhausen, Michael; Troeppner, Oliver; Ivanović-Burmazović, Ivana; Wasinger, Erik C.; Stack, T. Daniel P.; Herres-Pawlis, Sonja
Back Cover: Catalytic Phenol Hydroxylation with Dioxygen : Extension of the Tyrosinase Mechanism beyond the Protein Matrix (Angew. Chem. Int. Ed. 20/2013) In: Angewandte Chemie / International edition, Volume 52, Issue 20, Page(s) 5408-5408 (2013)
[DOI:
10.1002/anie.201303052]
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Hoffmann, Alexander; Citek, Cooper; Binder, Stephan; Goos, Arne; Rübhausen, Michael; Troeppner, Oliver; Ivanović-Burmazović, Ivana; Wasinger, Erik C.; Stack, T. Daniel P.; Herres-Pawlis, Sonja
Catalytic Phenol Hydroxylation with Dioxygen : Extension of the Tyrosinase Mechanism beyond the Protein Matrix In: Angewandte Chemie / International edition, Volume 52, Issue 20, Page(s) 5398-5401 (2013)
[DOI:
10.1002/anie.201301249]
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Eckert, Prisca K.; Vieira, Ines dos Santos; Gessner, Viktoria H.; Börner, Janna; Strohmann, Carsten; Herres-Pawlis, Sonja
Simple is best : Diamine zinc complexes as unexpected catalysts in lactide polymerisation In: Polyhedron, Volume 49, Issue 1, Page(s) 151-157 (2012, 2013)
[DOI:
10.1016/j.poly.2012.09.012]
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Rohrmüller, Martin; Herres-Pawlis, Sonja; Witte, M.; Schmidt, W. G.
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory In: Journal of computational chemistry, Volume 34, Issue 12, Page(s) 1035-1045 (2013)
[DOI:
10.1002/jcc.23230]
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Bechthold, Inna; Börner, Janna; Herres-Pawlis, Sonja; Rodion, Kopitzky
Verfahren zur Herstellung eines Polyesters sowie Zusammensetzung und Formkörper umfassend einen derartigen Polyester
(2012)
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Nelson, Bjorn; Herres-Pawlis, Sonja; Hiller, Wolf; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin
Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes : A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle In: The journal of organic chemistry, Volume 77, Issue 11, Page(s) 4980-4995 (2012)
[DOI:
10.1021/jo3004088]
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Vieira, Ines dos Santos; Herres-Pawlis, Sonja
Lactide Polymerisation with Complexes of Neutral N-Donors : New Strategies for Robust Catalysts In: European journal of inorganic chemistry, Volume 2012, Issue 5, Page(s) 765-774 (2012)
[DOI:
10.1002/ejic.201101131]
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Iovkova-Berends, Ljuba; Berends, Thorsten; Zöller, Thomas; Bradtmöller, Gerrit; Herres-Pawlis, Sonja; Jurkschat, Klaus
Tin(II) and Tin(IV) Compounds with Scorpion-Shaped Ligands : Intramolecular N->Sn vs. Intermolecular O->Sn Coordination In: European journal of inorganic chemistry, Volume 2012, Issue 19, Page(s) 3191-3199 (2012)
[DOI:
10.1002/ejic.201200145]
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Martincová, Jana; Dostál, Libor; Ruzicka, Ales; Herres-Pawlis, Sonja; Jambor, Roman
Stabilization of an Intramolecularly Coordinated Stannylidenium Cation In: Zeitschrift für anorganische und allgemeine Chemie, Volume 638, Issue 11, Page(s) 1672-1675 (2012)
[DOI:
10.1002/zaac.201200064]
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Bienemann, Olga; Froin, Ann-Kathrin; Vieira, Ines dos Santos; Wortmann, Ramona; Hoffmann, Alexander; Herres-Pawlis, Sonja
Structural Aspects of Copper-Mediated Atom Transfer Radical Polymerization with a Novel Tetradentate Bisguanidine Ligand In: Zeitschrift für anorganische und allgemeine Chemie, Volume 638, Issue 11, Page(s) 1683-1690 (2012)
[DOI:
10.1002/zaac.201200092]
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Kisslinger, Sandra; Kelm, Harald; Zheng, Sipeng; Beitat, Alexander; Würtele, Christian; Wortmann, Ramona; Bonnet, Sylvestre; Herres-Pawlis, Sonja; Krüger, Hans-Jörg; Schindler, Siegfried
Synthesis and Characterization of Iron(II) Thiocyanate Complexes with Derivatives of the Tris(pyridine-2-ylmethyl)amine (tmpa) Ligand In: Zeitschrift für anorganische und allgemeine Chemie, Volume 638, Issue 12-13, Page(s) 2069-2077 (2012)
[DOI:
10.1002/zaac.201200237]
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Vieira, Ines dos Santos; Herres-Pawlis, Sonja
Novel Guanidine-Quinoline Hybrid Ligands and the Application of their Zinc Complexes in Lactide Polymerisation In: Zeitschrift für Naturforschung / B, Volume 67, Issue 4, Page(s) 320-330 (2012, 2014)
[DOI:
10.1515/znb-2012-0405]
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Baba Haj, Samer; Schürmann, Markus; Iovkova-Berends, Ljuba; Herres-Pawlis, Sonja; Jurkschat, Klaus
[Me2(i-PrO)SiCH2]2SnBr2 : Evidence for Intramolecular Si-O Bond Activation In: Organometallics, Volume 31, Issue 13, Page(s) 4716-4721 (2012)
[DOI:
10.1021/om300200u]
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Bouska, Marek; Dostál, Libor; Padelkova, Zdenka; Lycka, Antonín; Herres-Pawlis, Sonja; Jurkschat, Klaus; Jambor, Roman
Intramolekular koordinierte Organozinntelluride : stabil oder labil? In: Angewandte Chemie, Volume 124, Issue 14, Page(s) 3535-3540 (2012)
[DOI:
10.1002/ange.201107666]
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Terrae-Rarae-Preis: A. Simon NRW-Innovationspreis: S Herres-Pawlis Albert Einstein World Award of Science: Michael Grätzel In: Angewandte Chemie, Volume 124, Issue 19, Page(s) 4598-4598 (2012)
[DOI:
10.1002/ange.201202358]
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Bouška, Marek; Dostál, Libor; Padelková, Zdenka; Lycka, Antonín; Herres-Pawlis, Sonja; Jurkschat, Klaus; Jambor, Roman
Intramolecularly Coordinated Organotin Tellurides : Stable or Unstable? In: Angewandte Chemie / International edition, Volume 51, Issue 14, Page(s) 3478-3482 (2012)
[DOI:
10.1002/anie.201107666]
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Herres-Pawlis, Sonja
Terrae Rarae Prize: A. Simon NRW-Innovation Prize: S. Herres-Pawlis Albert Einstein World Award of Science: Michael Grätzel In: Angewandte Chemie / International edition, Volume 51, Issue 19, Page(s) 4520 - 4520 (2012)
[DOI:
10.1002/anie.201202358]
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Hoffmann, Alexander; Flörke, Ulrich; Herres-Pawlis, Sonja
Syntheses and characterisation of tris(3-(pyridin-2-yl)-1H-pyrazol-1-yl)methane and its bis(µ-hydroxo) dicobalt(II) complex In: Arkivoc, Volume 2012, Issue 3, Page(s) 343-355 (2012)
[DOI:
10.3998/ark.5550190.0013.324]
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Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Birkenheuer, Georg; Wewior, Martin; Schäfer, Patrick; Schuller, Bernd; Schuster, Johannes; Herres-Pawlis, Sonja; Breuers, Sebastian; Balaskó, Ákos; Kozlovszky, Miklos; Fabri, Anna Szikszay; Packschies, Lars; Kacsuk, Peter; Blunk, Dirk; Steinke, Thomas; Brinkmann, André; Fels, Gregor; Müller-Pfefferkorn, Ralph; Jäkel, René; Kohlbacher, Oliver
A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics In: Journal of grid computing, Volume 10, Issue 4, Page(s) 769-790 (2012)
[DOI:
10.1007/s10723-012-9247-y]
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Herres-Pawlis, Sonja; Birkenheuer, Georg; Brinkmann, André; Gesing, Sandra; Grunzke, Richard; Jäkel, René; Kohlbacher, Oliver; Krüger, Jens; Vieira, Ines dos Santos
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway In: Healthgrid applications and technologies meet science gateways for life sciences : [joint proceedings of the Tenth HealthGrid Conference and the Fourth International Workshop on Science Gateways for Life Sciences (IWSG-Life), held in Amsterdam, Netherlands in May 2012] / edited by Sandra Gesing ..., Page(s) 142-151 (2012)
[DOI:
10.3233/978-1-61499-054-3-142]
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Gesing, Sandra; Herres-Pawlis, Sonja; Birkenheuer, Georg; Brinkmann, André; Grunzke, Richard; Kacsuk, Peter; Kohlbacher, Oliver; Kozlovszky, Miklos; Krüger, Jens; Müller-Pfefferkorn, Ralph; Schäfer, Patrick; Steinke, Thomas
A Science Gateway Getting Ready for Serving the International Molecular Simulation Community
In: [EGI Community Forum 2012, EMI Second Technical Conference : EGICF12-EMITC2 ; 26-30 March, 2012 Munich, Germany], Page(s) 16 S. (2012)
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Jurkschat, Klaus; Herres-Pawlis, Sonja; Bradtmöller, Gerrit; Börner, Janna; Schürmann, Markus; Gock, Johannes
Anwendung von polynuklearen Aminoethanolat-Zink-Komplexen in der effizienten Polymerisation von Lactid
(2011)
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Peveling, Katja; Schürmann, Markus; Herres-Pawlis, Sonja; Silvestru, Cristian; Jurkschat, Klaus
From Pseudo-octahedral to Pseudo-trigonal Bipyramidal Configuration : Syntheses and Molecular Structures of 4-t-Bu-2,6-[(EtO)2P(O)]2C6H2BiCl2 and [1(Bi),3(P)-Bi(Cl)OP(O)(OEt)-5-t-Bu-7-P(O)(OEt)2]C6H2 In: Organometallics, Volume 30, Issue 19, Page(s) 5181-5187 (2011)
[DOI:
10.1021/om200544r]
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Gesing, Sandra; Kacsuk, Peter; Kozlovsky, Miklos; Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, Andre; Fels, Gregor; Grunzke, Richard; Herres-Pawlis, Sonja; Krüger, Jens; Packschies, Lars; Müller-Pfefferkorn, Ralf; Schäfer, Patrick; Steinke, Thomas; Fabri, Anna Szikszay; Warzecha, Klaus; Wewior, Martin
A Science Gateway for Molecular Simulations In: Book of abstracts / EGI User Forum 2011 held in conjunction with the EMI Technical Conference : 11-14 April 2011, Vilnius, Lithuania. Editors: Sara Coelho, Neasan O’Neill, Page(s) 94-94 (2011)
[DOI:
10.18154/RWTH-2015-04977]
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Birkenheuer, Georg; Blunk, Dirk; Breuers, Sebastian; Brinkmann, André; Fels, Georg; Gesing, Sandra; Grunzke, Richard; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Krüger, Jens; Lang, Ulrich; Packschies, Lars; Müller-Pfefferkorn, Ralph; Schäfer, Patrick; Schuster, Johannes; Steinke, Thomas; Warzecha, Klaus-Dieter; Wewior, Martin
MoSGrid : Progress of Workflow driven Chemical Simulations
In: [Proceedings of the Grid Workflow Workshop 2011 : Cologne, Germany, March 4, 2011 / GWW2011 Grid Workflow Workshop 2011 /edited by Klaus-Dieter Warzecha ; Lars Packschies], Page(s) 6 S. (2011)
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Börner, Janna; Vieira, Ines dos Santos; Flörke, Ulrich; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
Zinc Complexes with Mono- and Polydentate Behaving Guanidine Ligands and Their Application in Lactide Polymerization In: Renewable and sustainable polymers : [with papers presented at the 239th ACS National Meeting & Exposition, March 21-25, 2010, San Francisco, California] / sponsored by the ACS Division of Polymer Chemistry. Gregory F. Payne, editor; Patrick B. Smith, editor, Page(s) 169-200 (2011)
[DOI:
10.1021/bk-2011-1063.ch011]
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Haase, Roxana; Beschnitt, Tanja; Flörke, Ulrich; Herres-Pawlis, Sonja
Bidentate guanidine ligands with ethylene spacer in copper-dioxygen chemistry : Structural characterization of bis(μ-hydroxo) dicopper complexes In: Inorganica chimica acta, Volume 374, Issue 1, Page(s) 546-557 (2011)
[DOI:
10.1016/j.ica.2011.02.061]
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Jambor, Roman; Herres-Pawlis, Sonja; Schürmann, Markus; Jurkschat, Klaus
[{2,6-(Me2NCH2)2C6H3}Sn(μ-OH)W(CO)5]2 : A Transition-Metal-Coordinated Organotin(II) Hydroxide In: European journal of inorganic chemistry, Volume 2011, Issue 3, Page(s) 344-348 (2010, 2011)
[DOI:
10.1002/ejic.201000892]
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Wortmann, Ramona; Flörke, Ulrich; Sarkar, Biprajit; Umamaheshwari, Venkatesan; Gescheidt, Georg; Herres-Pawlis, Sonja; Henkel, Gerald
Synthesis and Characterisation of Novel (Guanidine)manganese Complexes and Their Application in the Epoxidation of 1-Octene In: European journal of inorganic chemistry, Volume 2011, Issue 1, Page(s) 121-130 (2010, 2011)
[DOI:
10.1002/ejic.201000836]
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Bienemann, Olga; Haase, Roxana; Jesser, Anton; Beschnitt, Tanja; Döring, Artjom; Kuckling, Dirk; Vieira, Ines dos Santos; Flörke, Ulrich; Herres-Pawlis, Sonja
Synthesis and Application of New Guanidine Copper Complexes in Atom Transfer Radical Polymerisation In: European journal of inorganic chemistry, Volume 2011, Issue 15, Page(s) 2367-2379 (2011)
[DOI:
10.1002/ejic.201001197]
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Börner, Janna; Vieira, Ines dos Santos; Jones, Matthew D.; Döring, Artjom; Kuckling, Dirk; Flörke, Ulrich; Herres-Pawlis, Sonja
Zinc Complexes with Guanidine-Pyridine Hybrid Ligands : Guanidine Effect and Catalytic Activity In: European journal of inorganic chemistry, Volume 2011, Issue 28, Page(s) 4441-4456 (2011)
[DOI:
10.1002/ejic.201100540]
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Henn, Markus; Deáky, Vajk; Krabbe, Stefan; Schürmann, Markus; Prosenc, Marc H.; Herres-Pawlis, Sonja; Mahieu, Bernard; Jurkschat, Klaus
Heteroleptic Organostannylenes and an Organoplumbylene Bearing Phosphorus-Containing Pincer-Type Ligands : Structural Variations and Insights into the Configurational Stability In: Zeitschrift für anorganische und allgemeine Chemie, Volume 637, Issue 2, Page(s) 211-223 (2010, 2011)
[DOI:
10.1002/zaac.201000387]
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Börner, Janna; Vieira, Ines dos Santos; Pawlis, Alexander; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
Mechanism of the Living Lactide Polymerization Mediated by Robust Zinc Guanidine Complexes In: Chemistry - a European journal, Volume 17, Issue 16, Page(s) 4507-4512 (2011)
[DOI:
10.1002/chem.201002690]
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Martincová, Jana; Dostál, Libor; Herres-Pawlis, Sonja; Ruzicka, Ales; Jambor, Roman
Intramolecularly Coordinated [{2,6-(Me2NCH2)2C6H3}SnII]+ : A Strong σ Donor for PtII In: Chemistry - a European journal, Volume 17, Issue 27, Page(s) 7423-7427 (2011)
[DOI:
10.1002/chem.201100417]
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Bienemann, Olga; Hoffmann, Alexander; Herres-Pawlis, Sonja
(Guanidine)copper complexes : structural variety and application in bioinorganic chemistry and catalysis In: Reviews in inorganic chemistry, Volume 31, Issue 1, Page(s) 83-108 (2011)
[DOI:
10.1515/revic.2011.003]
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Strohmann, Carsten; Herres-Pawlis, Sonja; Gessner, Viktoria; Börner, Janna; Eckert, Prisca; Jurkschat, Klaus; Bradtmöller, Gerrit; Schürmann, Markus; Gock, Michael
Verfahren zur katalytischen Ringöffnungspolymerisation von cyclischen Monomeren
(2010)
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Wewior, Martin; Packschies, Lars; Blunk, Dirk; Wickeroth, Daniel; Warzecha, Klaus-Dieter; Herres-Pawlis, Sonja; Gesing, Sandra; Breuers, Sebastian; Krüger, Jens; Birkenheuer, Georg; Lang, Ulrich
The MoSGrid Gaussian Portlet : Technologies for the Implementation of Portlets for Molecular Simulations
In: Proceedings of the International Workshop on Science Gateways (IWSG10), Catania, Italy, 20-21 September 2010 / Editors: Roberto Barbera ; Giuseppe Andronico ; Giuseppe La Rocca, Page(s) 39-43 (2010)
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Börner, Janna; Eckert, Prisca; Gessner, Viktoria; Herres-Pawlis, Sonja; Strohmann, Carsten
Anwendung von Diamin-Zink-Komplexen in der effizienten Polymerisation von Lactid
(2010)
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Birkenheuer, Georg; Breuers, Sebastian; Brinkmann, André; Blunk, Dirk; Fels, Gregor; Gesing, Sandra; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Krüger, Jens; Packschies, Lars
Grid-Workflows in Molecular Science
In: Software Engineering 2010 - Workshopband : (inkl. Doktorandensymposium ) ; Fachtagung des GI-Fachbereichs Softwaretechnik, 22. - 26.02.2010 in Paderborn / Gregor Engels ... (Hrsg.), Page(s) 177-185 (2010)
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Hoffmann, Alexander; Flörke, Ulrich; Schürmann, Markus; Herres-Pawlis, Sonja
Novel Synthetic Strategy towards the Efficient Synthesis of Substituted Bis(pyrazolyl)(2-pyridyl)methane Ligands In: European journal of organic chemistry, Volume 2010, Issue 21, Page(s) 4136-4144 (2010)
[DOI:
10.1002/ejoc.201000198]
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Börner, Janna; Flörke, Ulrich; Döring, Artjom; Kuckling, Dirk; Jones, Matthew D.; Steiner, Melanie; Breuning, Matthias; Herres-Pawlis, Sonja
Unexpected activity of novel 9-oxabispidine zinc complexes in lactide polymerization In: Inorganic chemistry communications, Volume 13, Issue 3, Page(s) 369-371 (2010)
[DOI:
10.1016/j.inoche.2009.12.024]
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Neuba, Adam; Herres-Pawlis, Sonja; Seewald, Oliver; Börner, Janna; Heuwing, Andreas J.; Flörke, Ulrich; Henkel, Gerald
Systematische Studie zu den Koordinationseigenschaften des Guanidin-Liganden Bis(tetramethylguanidino)propan mit den Metallen Mangan, Cobalt, Nickel, Zink, Cadmium, Quecksilber und Silber In: Zeitschrift für anorganische und allgemeine Chemie, Volume 636, Issue 15, Page(s) 2641-2649 (2010)
[DOI:
10.1002/zaac.201000133]
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Börner, Janna; Flörke, Ulrich; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
Tracking the Structure-Reactivity Relationship of Zinc Guanidine-Pyridine Hybrid Complexes Initiating Lactide Polymerisation In: Modern trends in polymer science : EPF '09 ; selected contributions, European Polymer Congress 2009 - EPF '09, Graz (Austria), July 12 - 17, 2009 / symposium ed.: Franz Stelzer ..., Page(s) 354-365 (2010)
[DOI:
10.1002/masy.201051049]
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Niehörster, Oliver; Birkenheuer, Georg; Brinkmann, André; Blunk, Dirk; Elsässer, Brigitta; Herres-Pawlis, Sonja; Krüger, Jens; Niehörster, Julia; Packschies, Lars; Fels, Gregor
Providing Scientific Software as a Service in Consideration of ServiceLevel Agreements
In: Proceedings / Cracow Grid Workshop '09, October 12 - 14, 2009, Cracow, Poland / ed.: Marian Bubak .̤, Page(s) 55-63 (2010)
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Herres-Pawlis, Sonja; Berth, Gerhard; Wiedemeier, Volker; Schmidt, Ludger; Zrenner, Artur; Warnecke, Hans-Joachim
Oxygen sensing by fluorescence quenching of [Cu(btmgp)I] In: Journal of luminescence, Volume 130, Issue 10, Page(s) 1958-1962 (2010)
[DOI:
10.1016/j.jlumin.2010.05.012]
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Bienemann, Olga; Haase, Roxana; Flörke, Ulrich; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
Neue Bisguanidin-Kupfer-Komplexe und ihre Anwendung in der ATRP In: Zeitschrift für Naturforschung / B, Volume 65, Issue 7, Page(s) 798-806 (2010, 2014)
[DOI:
10.1515/znb-2010-0705]
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Hoffmann, Alexander; Börner, Janna; Flörke, Ulrich; Herres-Pawlis, Sonja
Synthesis and properties of guanidine-pyridine hybridligands and structural characterisation of their mono- and bis(chelated) cobalt complexes In: Inorganica chimica acta, Volume 362, Issue 4, Page(s) 1185-1193 (2008, 2009)
[DOI:
10.1016/j.ica.2008.06.002]
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Wortmann, Ramona; Hoffmann, Alexander; Haase, Roxana; Flörke, Ulrich; Herres-Pawlis, Sonja
Synthese und Charakterisierung von Cobalt(II)- und Kupfer(I)-Komplexen mit Guanidin-Pyridin-Hybridliganden In: Zeitschrift für anorganische und allgemeine Chemie, Volume 635, Issue 1, Page(s) 64-69 (2008, 2009)
[DOI:
10.1002/zaac.200800379]
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Herres-Pawlis, Sonja; Seshadri, Tarimala; Flörke, Ulrich; Henkel, Gerald
Reactivity of 2,2'-Bis(2N-(1,1',3,3'-tetramethyl-guanidino))diphenylene-amine with CuI and [Cu(MeCN)4][PF6] : Benzimidazole Formation vs. Cu Oxidation In: Zeitschrift für anorganische und allgemeine Chemie, Volume 635, Issue 8, Page(s) 1209-1214 (2009)
[DOI:
10.1002/zaac.200801349]
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Börner, Janna; Flörke, Ulrich; Huber, Klaus; Döring, Artjom; Kuckling, Dirk; Herres-Pawlis, Sonja
Lactide Polymerisation with Air-Stable and Highly Active Zinc Complexes with Guanidine-Pyridine Hybrid Ligands In: Chemistry - a European journal, Volume 15, Issue 10, Page(s) 2362-2376 (2009)
[DOI:
10.1002/chem.200802128]
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Herres-Pawlis, Sonja; Binder, Stephan; Eich, Andreas; Haase, Roxana; Schulz, Benjamin; Wellenreuther, Gerd; Henkel, Gerald; Rübhausen, Michael; Meyer-Klaucke, Wolfram
Stabilisation of a Highly Reactive Bis(μ-oxo)dicopper(III) Species at Room Temperature by Electronic and Steric Constraint of an Unconventional Nitrogen Donor Ligand In: Chemistry - a European journal, Volume 15, Issue 35, Page(s) 8678-8682 (2009)
[DOI:
10.1002/chem.200901092]
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Binder, Stephan; Salomone-Stagni, Marco; Haase, Roxana; Schulz, Benjamin; Eich, Andreas; Henkel, Gerald; Rübhausen, Michael; Herres-Pawlis, Sonja; Meyer-Klaucke, Wolfram
Characterization of the optically excited state of a bis (μ-oxo)-dicopper(III) species mimicking the hemocyanin and tyrosinase active sites In: Journal of physics / Conference series, Volume 190, Page(s) 012201 (2009)
[DOI:
10.1088/1742-6596/190/1/012201]
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Herres-Pawlis, Sonja
Außergewöhnliche Donoren und synthetische Vielfalt : Guanidine In: Nachrichten aus der Chemie, Volume 57, Issue 1, Page(s) 20-23 (2009)
[DOI:
10.1002/nadc.200960857]
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Herres-Pawlis, Sonja; Verma, Pratik; Haase, Roxana; Kang, Peng; Lyons, Christopher T.; Wasinger, Erik C.; Flörke, Ulrich; Henkel, Gerald; Stack, T. Daniel P.
Phenolate Hydroxylation in a Bis(μ-oxo)dicopper(III) Complex : Lessons from the Guanidine/Amine Series In: Journal of the American Chemical Society, Volume 131, Issue 3, Page(s) 1154-1169 (2009)
[DOI:
10.1021/ja807809x]
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Börner, Janna; Flörke, Ulrich; Döring, Artjom; Kuckling, Dirk; Jones, Matthew D.; Herres-Pawlis, Sonja
New Challenge for Classics : Neutral Zinc Complexes Stabilised by 2,2’-Bipyridine and 1,10-Phenanthroline and Their Application in the Ring-Opening Polymerisation of Lactide In: Sustainability, Volume 1, Issue 4, Page(s) 1226-1239 (2009)
[DOI:
10.3390/su1041226]
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Neuba, Adam; Akin, Enver; Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
Rare examples of base pairing via a protonated pyridine N atom in two salts of N2,N6-bis(1,3-dimethylimidazolin-2-ylidene)pyridine-2,6-diamine In: Acta crystallographica / C, Volume 64, Issue 5, Page(s) m194-m197 (2008)
[DOI:
10.1107/S0108270108007567]
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Herres-Pawlis, Sonja; Haase, Roxana; Akin, Enver; Flörke, Ulrich; Henkel, Gerald
Syntheses and X-ray Structure Analyses of the First Bis(chelated) Copper and Iron Bisguanidine Complexes In: Zeitschrift für anorganische und allgemeine Chemie, Volume 634, Issue 2, Page(s) 295-298 (2007, 2008)
[DOI:
10.1002/zaac.200700392]
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Neuba, Adam; Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
Synthese und Strukturen der ersten mehrkernigen Mangan-Guanidin-Komplexe und der ersten Mangan-Komplexe mit mono-protonierten Bis-Guanidinliganden In: Zeitschrift für anorganische und allgemeine Chemie, Volume 634, Issue 4, Page(s) 771-777 (2008)
[DOI:
10.1002/zaac.200700531]
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Neuba, Adam; Haase, Roxana; Bernard, Martin; Flörke, Ulrich; Herres-Pawlis, Sonja
Systematische Studie zu den Koordinationseigenschaften des Guanidin-Liganden N1,N2-Bis(1,3-dimethylimidazolidin-2-yliden)-ethan-1,2-diamin mit den Metallen Mn, Co, Ni, Ag und Cu In: Zeitschrift für anorganische und allgemeine Chemie, Volume 634, Issue 14, Page(s) 2511-2517 (2008)
[DOI:
10.1002/zaac.200800335]
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Börner, Janna; Herres-Pawlis, Sonja; Flörke, Ulrich; Huber, Klaus
[Bis(guanidine)]zinc Complexes and Their Application in Lactide Polymerisation In: European journal of inorganic chemistry, Volume 2007, Issue 36, Page(s) 5645-5651 (2007)
[DOI:
10.1002/ejic.200700894]
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Flörke, Ulrich; Herres-Pawlis, Sonja; Heuwing, Andreas; Neuba, Adam; Seewald, Oliver; Henkel, Gerald
The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation : packing and conformational changes In: Acta crystallographica / C, Volume 62, Issue 6, Page(s) m234-m237 (2006)
[DOI:
10.1107/S0108270106014429]
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Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
Di-[mu]-fluoro-bis[(acetonitrile){N,N'-bis[(dimethylamino)(morpholino)methylene]propane-1,3-diamine}copper(II)] bis(hexafluorophosphate) : the first di-[mu]-fluoro-bridged dicopper bisguanidine compound In: Acta crystallographica / E, Volume 62, Issue 9, Page(s) m2138-m2140 (2006)
[DOI:
10.1107/S1600536806030972]
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Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
N,N,N′,N′-Tetraethylchloroformamidinium chloride, the first acyclic diaminocarbene-Cl2 adduct In: Inorganic chemistry communications, Volume 9, Issue 10, Page(s) 996-998 (2006)
[DOI:
10.1016/j.inoche.2006.05.026]
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Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
Tuning of Copper(I)-Dioxygen Reactivity by Bis(guanidine) Ligands In: European journal of inorganic chemistry, Volume 2005, Issue 19, Page(s) 3815-3824 (2005)
[DOI:
10.1002/ejic.200400822]
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Herres-Pawlis, Sonja; Neuba, Adam; Seewald, Oliver; Seshadri, Tarimala; Egold, Hans; Flörke, Ulrich; Henkel, Gerald
A Library of Peralkylated Bis-guanidine Ligands for Use in Biomimetic Coordination Chemistry In: European journal of organic chemistry, Volume 2005, Issue 22, Page(s) 4879-4890 (2005)
[DOI:
10.1002/ejoc.200500340]
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Herres-Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald
catena -Poly[[μ-cyano-[1,3-bis(tetramethylguanidino)propane]dicopper(I)]-μ-cyano] In: Acta crystallographica / E, Volume 61, Issue 1, Page(s) m79-m81 (2004, 2005)
[DOI:
10.1107/S160053680403199X]
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Herres, Sonja; Heuwing, Andreas J.; Flörke, Ulrich; Schneider, Jörg; Henkel, Gerald
Hydroxylation of a methyl group : synthesis of [Cu2(btmmO)2I]+ and of [Cu2(btmmO)2]2+ containing the novel ligand {bis(trimethylmethoxy)guanidino}propane (btmmO) by copper-assisted oxygen activation In: Inorganica chimica acta, Volume 358, Issue 4, Page(s) 1089-1095 (2004, 2005)
[DOI:
10.1016/j.ica.2004.10.009]
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Herres, Sonja; Flörke, Ulrich; Henkel, Gerald
N , N ′-Bis(dipiperidin-1-ylmethylene)propane-1,3-diamine and N , N ′-bis(1,3-dimethylperhydropyrimidin-2-ylidene)propane-1,3-diamine In: Acta crystallographica / C, Volume 60, Issue 5, Page(s) o358-o360 (2004)
[DOI:
10.1107/S0108270104007012]
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Herres, Sonja; Flörke, Ulrich; Henkel, Gerald
The first di-μ-hydroxo-bridged binuclear copper complex containing a bis-guanidine ligand In: Acta crystallographica / C, Volume 60, Issue 12, Page(s) m659-m660 (2004)
[DOI:
10.1107/S0108270104023832]
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Herres, Sonja; Hesemann, Peter; Moreau, Joel J. E.
Polystyrene Resins Incorporating BINOL Units : New Materials For Asymmetric Catalysis In: European journal of organic chemistry, Volume 2003, Issue 1, Page(s) 99-105 (2002, 2003)
[DOI:
10.1002/1099-0690(200301)2003:1<99::AID-EJOC99>3.0.CO;2-Q]