Search Results - "Schenk, Stephan"

Statistical Analysis of Coordination Environments in Oxides by Waroquiers, David, Gonze, Xavier, Rignanese, Gian-Marco, Welker-Nieuwoudt, Cathrin, Rosowski, Frank, Göbel, Michael, Schenk, Stephan, Degelmann, Peter, André, Rute, Glaum, Robert, Hautier, Geoffroy

“…Coordination or local environments (e.g., tetrahedra and octahedra) are powerful descriptors of the crystalline structure of materials. These structural…”
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A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst by Schenk, Stephan, Kirchner, Barbara, Reiher, Markus

“…Juggling N2 and NH3: Exchange of ammonia by dinitrogen at Schrock's five‐coordinate dinitrogen‐fixating molybdenum catalyst is likely to involve stable…”
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ChemEnv: a fast and robust coordination environment identification tool by Waroquiers, David, George, Janine, Horton, Matthew, Schenk, Stephan, Persson, Kristin A., Rignanese, Gian-Marco, Gonze, Xavier, Hautier, Geoffroy

“…Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called…”
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Formation of a Unique Zinc Carbamate by CO2 Fixation: Implications for the Reactivity of Tetra-Azamacrocycle Ligated Zn(II) Complexes by Notni, Johannes, Schenk, Stephan, Görls, Helmar, Breitzke, Hergen, Anders, Ernst

“…The macrocyclic ligand [13]aneN4 (L1, 1,4,7,10-tetra-azacyclotridecane) was reacted with Zn(II) perchlorate and CO2 in an alkaline methanol solution. It was…”
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Feeder 9 Gas Pipeline Replacement Tunnel – Achieving a world record for pipe insertion of a new gas pipeline within a tunnel beneath the river Humber (UK) by Jukes, Simon, Schenk, Stephan

“…Since December 2020, at a pressure of 70 bar, up to 25 % of Britain's gas requirements was flowing through the new Feeder 9 gas pipeline, which installed in a…”
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Ligands for Dinitrogen Fixation at Schrock-Type Catalysts by Schenk, Stephan, Reiher, Markus

“…Catalytic dinitrogen reduction with the Schrock complex is still hampered by low turn-over numbers that are likely to result from a degradation of the chelate…”
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Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination by Deglmann, Peter, Schenk, Stephan

“…Many technically relevant chemical processes in the condensed phase involve as elementary reactive steps the formation of ions from neutral species or, as the…”
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Haloperoxidase Mimicry by CeO2−x Nanorods Combats Biofouling by Herget, Karoline, Hubach, Patrick, Pusch, Stefan, Deglmann, Peter, Götz, Hermann, Gorelik, Tatiana E., Gural'skiy, Il'ya A., Pfitzner, Felix, Link, Thorben, Schenk, Stephan, Panthöfer, Martin, Ksenofontov, Vadim, Kolb, Ute, Opatz, Till, André, Rute, Tremel, Wolfgang

“…CeO2−x nanorods are functional mimics of natural haloperoxidases. They catalyze the oxidative bromination of phenol red to bromophenol blue and of natural…”
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First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand by Schenk, Stephan, Le Guennic, Boris, Kirchner, Barbara, Reiher, Markus

“…In this work, we investigate with density functional methods mechanistic details of catalytic dinitrogen reduction mediated by Schrock’s molybdenum complex…”
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MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations by Weymuth, Thomas, Haag, Moritz P., Kiewisch, Karin, Luber, Sandra, Schenk, Stephan, Jacob, Christoph R., Herrmann, Carmen, Neugebauer, Johannes, Reiher, Markus

“…We present the software package MOVIPAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a…”
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Haloperoxidase Mimicry by CeO 2- x Nanorods Combats Biofouling by Herget, Karoline, Hubach, Patrick, Pusch, Stefan, Deglmann, Peter, Götz, Hermann, Gorelik, Tatiana E, Gural'skiy, Il'ya A, Pfitzner, Felix, Link, Thorben, Schenk, Stephan, Panthöfer, Martin, Ksenofontov, Vadim, Kolb, Ute, Opatz, Till, André, Rute, Tremel, Wolfgang

“…CeO nanorods are functional mimics of natural haloperoxidases. They catalyze the oxidative bromination of phenol red to bromophenol blue and of natural…”
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Haloperoxidase Mimicry by CeO sub(2-x) Nanorods Combats Biofouling by Herget, Karoline, Hubach, Patrick, Pusch, Stefan, Deglmann, Peter, Gotz, Hermann, Gorelik, Tatiana E, Gural'skiy, Il'ya A, Pfitzner, Felix, Link, Thorben, Schenk, Stephan, Panthofer, Martin, Ksenofontov, Vadim, Kolb, Ute, Opatz, Till, Andre, Rute, Tremel, Wolfgang

“…CeO sub(2-x) nanorods are functional mimics of natural haloperoxidases. They catalyze the oxidative bromination of phenol red to bromophenol blue and of…”
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Density Functional Investigation of the Mitsunobu Reaction by Schenk, Stephan, Weston, Jennie, Anders, Ernst

“…In this article we performed an extensive density functional [BP86/6-311++G(3df,3pd) level] investigation of the hypersurface of the Mitsunobu reaction…”
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A Gas-Phase Reaction as a Functional Model for the Activation of Carbon Dioxide by Carbonic Anhydrase by Schröder, Detlef, Schwarz, Helmut, Schenk, Stephan, Anders, Ernst

“…Masses of evidence: Mass spectrometry combined with 18O labeling reveals that the imidazole and pyridine complexes [LnZnOH]+ (n=1, 2) are capable of activating…”
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The Missing Link in COS Metabolism: A Model Study on the Reactivation of Carbonic Anhydrase from its Hydrosulfide Analogue by Notni, Johannes, Schenk, Stephan, Protoschill-Krebs, Gabi, Kesselmeier, Jürgen, Anders, Ernst

“…Carbonic anhydrase (CA) is known to react with carbonyl sulfide, an atmospheric trace gas, whereby H2S is formed. It has been shown that, in the course of this…”
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An Electrochemical and Raman Spectroscopy Study of the Surface Behaviour of Mononuclear Ruthenium and Osmium Polypyridyl Complexes Based on Pyridyl- and Thiophene-Based Linkers by Halpin, Yvonne, Logtenberg, Hella, Cleary, Laura, Schenk, Stephan, Schulz, Martin, Draksharapu, Apparao, Browne, Wesley R., Vos, Johannes G.

“…The utility of a thiophene anchor unit as an alternative for thiols in the immobilisation of ruthenium and osmium complexes on gold and platinum is examined…”
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M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations by Weymuth, Thomas, Haag, Moritz P., Kiewisch, Karin, Luber, Sandra, Schenk, Stephan, Jacob, Christoph R., Herrmann, Carmen, Neugebauer, Johannes, Reiher, Markus

“…Abstract We present the software package M O V I P AC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA)…”
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Carbon dioxide and related heterocumulenes at zinc and lithium cations: bioinspired reactions and principles by Schenk, Stephan, Notni, Johannes, Köhn, Uwe, Wermann, Kurt, Anders, Ernst

“…This Perspective starts with the discussion of the properties of an interesting metalloenzyme (carbonic anhydrase, CA) that performs extremely successfully the…”
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How Does the Exchange of One Oxygen Atom with Sulfur Affect the Catalytic Cycle of Carbonic Anhydrase? by Schenk, Stephan, Kesselmeier, Jürgen, Anders, Ernst

“…We have extended our investigations of the carbonic anhydrase (CA) cycle with the model system [(H3N)3ZnOH]+ and CO2 by studying further heterocumulenes and…”
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First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN 3 N Ligand by Schenk, Stephan, Le Guennic, Boris, Kirchner, Barbara, Reiher, Markus

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