The Young Crystallographers‘ Publications 2016

Many thanks to Falk Meutzner for compiling this list!

(Note: This list should contain all first-author publications of members of the DGK’s Young Crystallographers published in 2016. Please report any manuscripts that are missing or any errors to the team of the Young Crystallographers.)

Olufunsu Abosede, et al., Copper(II) mixed-ligand polypyridyl complexes with doxycycline – structures and biological evaluation, Dalton Transactions 45, 3003-3012 (2016).

SK Imran Ali, et al., Hydrothermal Synthesis and Magnetic Characterization of the Quaternary Oxide CoMo2Sb2O10, Inorganic Chemistry 55, 11490-11496 (2016).

SK Imran Ali, et al., Antimony Oxofluorides – a synthesis concept that yield phase pure samples and single crystals, Dalton Transactions 45, 12167-12173 (2016).

Philipp Altmann, et al., Pillarplexes: A Metal–Organic Class of Supramolecular Hosts, Journal of the American Chemical Society 138, 13171-13174 (2016).

Philipp Altmann, et al., Exploring Coordination Modes: Late Transition Metal Complexes with a Methylene-bridged Macrocyclic Tetra-NHC Ligand, Chemistry – An Asian Journal 11, 1597-1605 (2016).

Philipp Altmann, et al., Capsoplexes: encapsulating complexes via guest recognition, Chemical Communications 52, 9089-9092 (2016).

Carolin Anderer, et al., Room temperature synthesis, crystal structure and selected properties of the new compound [Mn2(bipy)4SbS4](ClO4), Zeitschrift für Naturforschung B 71, 395-401 (2016).

Carolin Anderer, et al., Fast preparation of dimorphic thioantimonates and of a thioantimonate with hitherto unknown network topology applying a new synthetic approach, Crystal Growth & Design 16, 3802-3810 (2016).

Andreas Bürger, et al., Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study, Journal of Molecular Modeling 22, 243 (2016).

Anja Burkhardt, et al., Status of the crystallography beamlines at PETRA III, The European physical Journal Plus 131, 56 (2016).

Ines Collings, et al., Structural distortions in the high-pressure polar phases of ammonium metal formates, CrystEngComm 18, 8849-8857 (2016).

Ines Collings, et al., Neon-Bearing Ammonium Metal Formates: Formation and Behaviour under Pressure, Chemical Physics Physical Chemistry 17, 3369-3372 (2016).

Sven O. Dahms, et al., Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism, Proceedings of the National Academy of Sciences 113, 11196-11201 (2016).

Sven O. Dahms, et al., The structure of a furin-antibody complex explains non-competitive inhibition by steric exclusion of substrate conformers, Scientific Reports 6, 34303 (2016).

Michael Fischer, et al., Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes, Theoretical Chemistry Accounts 135, 257 (2016).

Michael Fischer, et al., Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT, Physical Chemistry Chemical Physics 18, 15738-15750 (2016).

Michael Fischer, et al., DFT-based evaluation of porous metal formates for the storage and separation of small molecules, Microporous and Mesoporous Materials 219, 249-257 (2016).

Michael Gaultois, et al., Web-based machine learning models for real-time screening of thermoelectric materials properties, APL Materials 4, 053213 (2016).

Birgit Gerke, et al., RE3Au5Zn (RE = Y, Sm, Gd-Ho) – A new structure type with five-and six-membered rings as building units in a gold network, Zeitschrift für Naturforschung B 71, 411-417 (2016).

Birgit Gerke, et al., Triangular Zn3 and Ga3 Units in Sr2Au6Zn3, Eu2Au6Zn3, Sr2Au6Ga3, and Eu2Au6Ga3 – Structure, Magnetism, 151Eu Mössbauer and 69;71Ga Solid State NMR Spectroscopy, Zeitschrift für Naturforschung B 71, 567-577 (2016).

Birgit Gerke, et al., YPd2Al and YPd2Zn with LiCu2Sn type structure, Zeitschrift für anorganische und allgemeine Chemie 642, 627-630 (2016).

Birgit Gerke, et al., RE13Pd25+xZn28-x (RE = Y, Ho-Lu) – A 4×4×4 tungsten superstructure with short Pd/Zn dumbbells as structural motif, Zeitschrift für kristallographie 231, 391-402 (2016).

Luzia Germann, et al., On the Crystal Structure of a Previously Unknown Anhydrous Zinc Hydroxide Sulfate, Zeitschrift für anorganische und allgemeine Chemie 642, 255-259 (2016).

Semën Gorfman, et al., Simultaneous resonant x-ray diffraction measurement of polarization inversion and lattice strain in polycrystalline ferroelectrics, Scientific Reports 6, 20829 (2016).

Kent Griffith, et al., High-Rate Intercalation without Nanostructuring in Metastable Nb2O5 Bronze Phases, Journal of the American Chemical Society 138, 8888-8899 (2016).

Qianqian Guo, et al., An acetylacetonate or a pyrazole? Both! 3-(3,5-dimethyl-pyrazol-4-yl)-pentane-2,4-dione as a ditopic ligand, Crystal Growth & Design 16, 5127-5135 (2016).

David Halat, et al., Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La2NiO4+δ by Solid-State 17O MAS NMR Spectroscopy, Journal of the American Chemical Society 138, 11958-11969 (2016).

Ayoub Hassine, et al., Natural Phosphate-Supported Palladium for Hydration of Aromatic Nitriles to Amides in Aqueous Medium, Current Organic Chemistry 20, 2022-2028 (2016).

Man He, et al., Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2O5, Journal of Alloys and Compounds 699, 16-24 (2016).

Jessica Hilbert, et al., Transition Metal Complexes with Linkage to the Thiostannate Units Forced by Suitable Amine Molecules, Zeitschrift für anorganische und allgemeine Chemie 642, 1427-1434 (2016).

Jessica Hilbert, et al., Room-Temperature Synthesis of Thiostannates from {[Ni(tren)]2[Sn2S6]}n, Inorganic Chemistry 55, 7859-7865 (2016).

Antje Hirsch, et al., Structural, vibrational, and thermochemical properties of the monazite-type solid solution La1–xPrxPO4, Journal of Solid State Chemistry 245, 82-88 (2016).

Kristin Hoffmann, et al., Formation, stability and crystal structure of mullite-type Al6-xBxO9, Journal of Solid State Chemistry 243, 124-135 (2016).

Patrick Hoffmann, et al., Novel approach for n-type doping of HVPE gallium nitride with germanium, Journal of Crystal Growth 450, 61-65 (2016).

Patrick Hoffmann, et al., Silicon doping of HVPE GaN bulk-crystals avoiding tensile strain generation, Journal of Physics D: Applied Physics 49, 075502 (2016).

Maximilian Hützler, et al., One barbiturate and two solvated thio­barbiturates containing the triply hydrogen-bonded ADA/DAD synthon plus one ansolvate and three solvates of their coformer 2,4-di­amino­pyrimidine, Acta Crystallographica C 72, 705-715 (2016).

Maximilian Hützler, et al., 6-Propyl-2-thiouracil versus 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom, Acta Crystallographica C 72, 379-388 (2016).

Ken Inge, et al., A Germanate with a Collapsible Open-Framework, Crystal Growth & Design 16, 6967-6973 (2016).

Ken Inge, et al., Unprecedented Topological Complexity in a Metal–Organic Framework Constructed from Simple Building Units, Journal of the American Chemical Society 138, 1970-1976 (2016).10.1021/jacs.5b12484

Sven Jachalke, et al., The pyroelectric coefficient of free standing GaN grown by HVPE, Applied Physics Letters 109, 142906 (2016).

Rohit Jain, et al., Time-resolved and in-situ X-ray scattering methods beyond photoactivation: Utilizing high-flux X-ray sources for the study of ubiquitous non-photoactive proteins, Protein and Peptide Letters 23, 242-254 (2016).

Christian Jandl, et al., A Pd4Br4 macrocycle trapped by cocrystallization from a highly dynamic equilibrium of [eta]3-cyclo­hepta­trienide complexes, Acta Crystallographics C 72, 509-513 (2016).

Andrea Kirsch, et al., Bi2Fe4O9: Structural changes from nano- to micro-crystalline state, Zeitschrift für Naturforschung B 71, 447-455 (2016).

Andrea Kirsch, et al., Nanoparticle precursor into polycrystalline Bi2Fe4O9: An evolutionary investigation of structural, morphological, optical and vibrational properties, Journal of Physical Chemistry C 120, 18831-18840 (2016).

Thomas Köhler, et al., Real structure influencing the hydrogen defect chemistry in congruent LiNbO3 and LiTaO3, Journal of Solid State Chemistry 244, 108–115 (2016).

Philipp Konze, et al., Understanding the Shape of GeTe Nanocrystals from First Principles, Chemistry of Materials 28, 6682–6688 (2016).

Matthias Künzle, et al., Binary Protein Crystals for the Assembly of Inorganic Nanoparticle Superlattices, Journal of the American Chemical Society 138, 12731-12734 (2016).

Kevin Lamberts, et al., Silver Complexation by Metallacryptates, Dalton Transactions 45, 284-295 (2016).

Tilmann Leisegang, et al., Recycling of electrochemical storage devices, AIP Conference Proceedings 1765, 20006 (2016).

Melanie Nentwich, et al., Analysis of modulated Ho2PdSi3 crystal structure at Pd K and Ho L absorption edges using resonant elastic X-scattering, Journal of Physics: Condensed matter 28, 66002 (2016).

Oliver Pecher, et al., Enhanced efficiency of solid-state NMR investigations of energy materials using an external automatic tuning/matching (eATM) robot, Journal of Magnetic Resonance 275, 127-136 (2016).

Oliver Pecher, et al., Unravelling Local Atomic Order of the Anionic Sublattice in M(Al1−xGax)4 with M=Sr and Ba by Using NMR Spectroscopy and Quantum Mechanical Modelling, Chemistry – A European Journal 22, 17833-17842 (2016).

Oliver Pecher, et al., Materials’ Methods: NMR in Battery Research, Chemistry of Materials 29, 213-242 (2016).

Oliver Pecher, et al., Challenges and new opportunities of in situ NMR characterization of electrochemical processes, AIP Conference Proceedings 1765, 020011 (2016).

Oliver Pecher, et al., Automatic Tuning Matching Cycler (ATMC) In Situ NMR Spectroscopy as a Novel Approach for Real-Time Investigations of Li- and Na-Ion Batteries, Journal of Magnetic Resonance 265, 200-209 (2016).

Tomce Runcevski, et al., Adsorption of Two Gas Molecules at a Single Metal Site in a Metal-Organic Framework, Chemical Communications 52, 8251-8254 (2016).

Michael Sartor, et al., A New Set of Isoreticular, Homochiral Metal-Organic Frameworks with ucp Topology, Chemistry of Materials 28, 519-528 (2016).

Magdalena Schacherl, et al., Feeding Anthrax: The Crystal Structure of Bacillus anthracis InhA Protease, Structure 24, 1-2 (2016).

Moritz-Caspar Schlegel, et al., Conformation-controlled hydrogen storage in the CAU-1 metal–organic framework, Physical Chemistry Chemical Physics 18, 29258-29267 (2016).

Dmitry Semchonok, et al., Cryo-EM structure of a tetrameric cyanobacterial photosystem I complex reveals novel subunit interactions, Biochimica et Biophysica Acta (BBA) – Bioenergetics 1857, 1619-1626 (2016).

Frank Tambornino, et al., Electrocrystallization: A Synthetic Method for Intermetallic Phases with Polar Metal–Metal Bonding, Inorganic Chemistry 55, 11551-11559 (2016).

Frank Tambornino, et al., Synthesis and characterization of La11+xHg45−xLa11+xHg45−x and RE11Hg44.5RE11Hg44.5 (RE = Nd, Sm) as hettotypes of the Sm11Cd45Sm11Cd45 structure type, Journal of Solid State Chemistry 242, 162-169 (2016).

Claudia Wandtke, et al., Molecular Electrostatic Potentials from Invariom Point Charges, Chemical Physics Physical Chemistry 17, 2238-2246 (2016).

Ai Wang, et al., Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid, Acta Crystallographica B 72, 142-150 (2016).

Dennis Wiedemann, et al., Lithium diffusion pathways in metastable ramsdellite-like Li2Ti3O7 from high-temperature neutron diffraction, Solid State Ionics 293, 37-43 (2016).

Dennis Wiedemann, et al., Unravelling Ultraslow Lithium-Ion Diffusion in γ-LiAlO2: Experiments with Tracers, Neutrons, and Charge Carriers, Chemistry of Materials 28, 915-924 (2016).

Dennis Wiedemann, et al., Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway, Zeitschrift für Kristallographie 231, 189-193 (2016).

Verena Winkler, et al., The crystal structure of Cs2S2O3·H2O, Zeitschrift für Naturforschung B 71, 579-584 (2016).

Bin Xiao, et al., Rich Non-centrosymmetry in a Na–U–Te Oxo-System Achieved under Extreme Conditions, Inorganic Chemistry 55, 4626-4635 (2016).

Bin Xiao, et al., Investigation of reactivity and structure formation in a K–Te–U oxo-system under high-temperature/high-pressure conditions, Dalton Transactions 45, 15225-15235 (2016).

Na Yu, et al., A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)3 Groups, Chemistry of Materials 28, 4563-4571 (2016).

Fabian Ziegler, et al., Mechanical properties of multiferroic Bi2Mn4O10: Full set of elastic constants determined by inelastic neutron scattering, Physica Status Solidi B 253, 976-982 (2016).

Mirijam Zobel, et al., Observing structural reorientations at solvent-nanoparticle interfaces by X-ray diffraction – putting water in the spotlight, Acta Crystallographica A 72, 621-631 (2016).

Mirijam Zobel, et al., The evolution of crystalline ordering for ligand-ornamented zinc oxide nanoparticles, CrystEngComm 18, 621-6312163-2172 (2016).

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