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Hexanuclear Fe(III) wheels functionalized by amino-acetonitrile derivatives
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Kravtsov, Victor Ch.
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[Journal Article]
Zinc Dihydride and Mixed Halo Hydrides Supported by an N-Heterocyclic Carbene
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Rit, Arnab
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Mukherjee, Debabrata
Spaniol, Thomas
Okuda, Jun

[Contribution to a book, Journal Article]
Mobility of NH3-Solvated CuII Ions in Cu-SSZ-13 and Cu-ZSM-5 NH3-SCR Catalysts : A Comparative Impedance Spectroscopy Study
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Rizzotto, Valentina
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[Book]
Special Issue "First-Principles Approaches to Metals, Alloys, and Metallic Compounds"
In: Metals : open access journal, 2017

Dronskowski, Richard

[Dissertation / PhD Thesis]
Functionalization of magnetic polyoxometalates for molecular spintronics, xiv, 219 Seiten : Illustrationen, 2018

Yi, Xiaofeng

[Journal Article]
A Whole Cell E. coli Display Platform for Artificial Metalloenzymes: Poly(phenylacetylene) Production with a Rhodium-Nitrobindin Metalloprotein
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[Journal Article]
Secondary-Phase Formation in Spinel-Type LiMn2O4-Cathode Materials for Lithium-Ion Batteries: Quantifying Trace Amounts of Li2MnO3 by Electron Paramagnetic Resonance Spectroscopy
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Bis(pyrazolyl)methane complexes for copper-mediated organic transformations, 1 Online-Ressource (171 Seiten), 2018

Moegling, Julian

[Journal Article]
Configurational Isomerism in Polyoxovanadates
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[Journal Article]
Konfigurationsisomerie in Polyoxovanadaten
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[Journal Article]
The homometallic polyoxotungstate archetype {P4W24}
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Yi, Xiaofeng
Izarova, Natalya V.
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[Journal Article]
Triangular {Ni3} coordination cluster with a ferromagnetically coupled metal-ligand core
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Schmitz, Sebastian
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[Journal Article]
Cr3 Triangles induced competing magnetic interactions in the new metal boride TiCrIr2B2: An NMR and DFT study
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Gathering requirements for advancing simulations in HPC infrastructures via science gateways
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Transferring the entatic-state principle to copper photochemistry
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Organocatalytic Oxa-Michael/Michael/Michael/Aldol Condensation Quadruple Domino Sequence: Asymmetric Synthesis of Tricyclic Chromanes
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[Journal Article]
Organic-inorganic hybrid materials from divalent metal cations and expanded N,N′-donor linkers
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van Leusen, Jan

[Journal Article]
Synthesis, photophysical properties and cation-binding studies of bipyridine-functionalized gold( i ) complexes
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Solovyev, Igor V.
Kondinski, Aleksandar
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Koshevoy, Igor O.
Grachova, Elena V.

[Journal Article]
Ion specific effects on the immobilisation of charged gold nanoparticles on metal surfaces
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Kaulen, Corinna
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[Contribution to a book, Journal Article]
On the Mn-C Short-Range Ordering in a High-Strength High-Ductility Steel: Small Angle Neutron Scattering and Ab Initio Investigation
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The Lindqvist hexavanadate: A platform for coordination-directed assembly
In: Supramolecular Systems: Chemistry, Types and Applications (Ed.: C. Pena), 39-66, 2017

Linnenberg, Oliver
Kondinski, Aleksandar
Monakhov, Kirill Yu.

[Journal Article]
Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54 } cluster
In: Physical chemistry, chemical physics, 19 (44), 29767-29771, 2017
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Kozłowski, Piotr
Notario-Estévez, Almudena
de Graaf, Coen
López, Xavier
Monakhov, Kirill Yu

[Contribution to a book, Journal Article]
Breaking the Gordian Knot in the Structural Chemistry of Polyoxometalates : Copper(II)-Oxo/Hydroxo Clusters
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Kondinski, Aleksandar
Monakhov, Kirill Yu.

[Journal Article]
The Cu(I)-catalysed Huisgen 1,3-dipolar cycloaddition route to (bio-)organic functionalisation of polyoxovanadates
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Linnenberg, Oliver
Kondinski, Aleksandar
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Monakhov, Kirill Yu.

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Homogenkatalysatoren für die Copolymerisation von Cyclohexenoxid mit CO$_{2}$ auf Basis multimetallischer Komplexe von Seltenerdmetallen und Zink, v, 159 Seiten : Illustrationen, 2017

Kleemann, Julian

[Contribution to a book, Contribution to a conference proceedings]
What we can learn from the DOE (and LOBSTER providing it)
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Dronskowski, Richard

[Dissertation / PhD Thesis]
Polyol-mediated synthesis and electrochemical characterization of nanostructured LiMn$_{2}$O$_{4}$ and LiNi$_{0.5}$Mn$_{1.5}$O$_{4}$ cathodes, 1 Online-Ressource (iii, 166 Seiten) : Illustrationen, Diagramme, 2017

Yang, Shuo

[Contribution to a book]
Chapter Nine - Perspectives for Polyoxometalates in Single-Molecule Electronics and Spintronics
In: Polyoxometalate chemistry / edited by Rudi van Eldik (University of Erlangen-Nuremberg, Germany; Jagiellonian University, Krakow, Poland), Leroy Cronin (University of Glasgow, United Kingdom), 251-286, 2017
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Monakhov, Kirill Yu.
Moors, M.
Kögerler, Paul

[Abstract, Contribution to a conference proceedings, Journal Article]
Layered chalcogenides and the density-of-energy (DOE) function
In: ACS national meeting, 254, 317, 2017

Konze, Philipp Maximilian
Küpers, Michael
Dronskowski, Richard

[Contribution to a book, Contribution to a conference proceedings]
Bands vs bonds, or how it is easier to understand electronic structure of ices : Canondrums and smoking guns
In: Chemistry's impact on the global economy : 254th American Chemical Society National Meeting & Exposition : August 20-24, 2017, Washington, DC / ACS, 209, 2017
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Tchougréeff, Andrei L.

[Dissertation / PhD Thesis]
Polydiacetylenstabilisierte Goldnanopartikel als Bausteine für die Molekularelektronik, 1 Online-Ressource (viii, 193 Seiten) : Illustrationen, Diagramme, 2017

Liffmann, Rebecca

[Contribution to a book, Journal Article]
Favored Conformations of Carbonyl Compounds: A Structural Study of n‐Octanal
In: ChemPhysChem, 18 (19), 2631-2636, 2017
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Truong, Khai-Nghi
Weger, Lindsey
Stahl, Wolfgang
Mouhib, Halima

[Journal Article]
Electronic Structure and Properties of Berkelium Iodates
In: Journal of the American Chemical Society, 139 (38), 13361-13375, 2017
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Silver, Mark A.
Cary, Samantha K.
Garza, Alejandro J.
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[Journal Article]
Probing Frontier Orbital Energies of {Co9(P2W15)3} Polyoxometalate Clusters at Molecule-Metal and Molecule-Water Interfaces
In: Journal of the American Chemical Society, 139 (41), 14501-14510, 2017
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Yi, Xiaofeng
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Stuckart, Maria
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[Journal Article]
Organoarsonate Functionalization of Heteropolyoxotungstates
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Izarova, Natalya V.
Kögerler, Paul

[Journal Article]
Covalent Co-O-V and Sb-N Bonds Enable Polyoxovanadate Charge Control
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Rasmussen, Maren
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[Journal Article]
Homometallic DyIII Complexes of Varying Nuclearity from 2 to 21: Synthesis, Structure, and Magnetism
In: Chemistry - a European journal, 23 (21), 5154-5170, 2017
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Biswas, Sourav
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[Journal Article]
Linear, Trinuclear Cobalt Complexes with o‐Phenylene‐bis‐Silylamido Ligands
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Monakhov, Kirill Yu.
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Theoretical Studies on Tyrosinase Models
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Hoffmann, Alexander
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[Book]
Handbook of Solid State Chemistry, 2017
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Dronskowski, Richard
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Stein, Andreas

[Journal Article]
Unerwartete Ge‐Ge‐Kontakte in der zweidimensionalen Phase Ge4Se3Te und Analyse ihres chemischen Ursprungs mittels Energiedichte(DOE)‐Funktion
In: Angewandte Chemie, 129 (34), 10338-10342, 2017
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[Journal Article]
Eine NiAs-artige Hochdruckmodifikation von FeN
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Clark, William P.
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[Journal Article]
Molybdenum Oxide Nitrides of the Mo2(O,N,□)5 Type: On the Way to Mo2O5
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Weber, Dominik
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[Journal Article]
Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization
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George, Janine
Dronskowski, Richard

[Journal Article]
HP-MoO2 : A High-Pressure Polymorph of Molybdenum Dioxide
In: Inorganic chemistry, 56 (4), 2321-2327, 2017
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Lüdtke, Tobias
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[Journal Article]
Automated first-principles mapping for phase-change materials
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Esser, Marc
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[Journal Article]
A stable compound of helium and sodium at high pressure
In: Nature chemistry, 9 (5), 440-445, 2017
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Dong, Xiao
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[Journal Article]
Plane-Wave Density Functional Theory Meets Molecular Crystals : Thermal Ellipsoids and Intermolecular Interactions
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Deringer, Volker Ludwig
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Dronskowski, Richard
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[Journal Article]
High-Pressure NiAs-Type Modification of FeN
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Clark, William P.
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[Journal Article]
Revisiting the Si-Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques
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