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Comparison of experimental and theoretical results for the structure and elastic properties of moganite

Grimmer, Hans ; Delley, Bernard

In: Zeitschrift für Kristallographie - Crystalline Materials, 2017, vol. 232, no. 4, p. 279-286

E-selectin ligand complexes adopt an extended high-affinity conformation

Preston, Roland C. ; Jakob, Roman P. ; Binder, Florian P.C. ; Sager, Christoph P. ; Ernst, Beat ; Maier, Timm

In: Journal of Molecular Cell Biology, 2016, vol. 8, no. 1, p. 62-72

Dynamical system theory of periodically collapsing bubbles

Yukalov, V. ; Yukalova, E. ; Sornette, D.

In: The European Physical Journal B, 2015, vol. 88, no. 7, p. 1-14

Microclimate affects soil chemical and mineralogical properties of cold alpine soils of the Altai Mountains (Russia)

Egli, Markus ; Lessovaia, Sofia ; Chistyakov, Kirill ; Inozemzev, Svyatoslav ; Polekhovsky, Yurii ; Ganyushkin, Dmitry

In: Journal of Soils and Sediments, 2015, vol. 15, no. 6, p. 1420-1436

Experimental determination of trace element partition coefficients between spinel and silicate melt: the influence of chemical composition and oxygen fugacity

Wijbrans, C. ; Klemme, S. ; Berndt, J. ; Vollmer, C.

In: Contributions to Mineralogy and Petrology, 2015, vol. 169, no. 4, p. 1-33

NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary

Yilmaz, Emel ; Güntert, Peter

In: Journal of Biomolecular NMR, 2015, vol. 63, no. 1, p. 21-37

Uniaxial strain-induced phase transition in the 2D topological semimetal IrTe2

Nicholson, Christopher W. ; Rumo, Maxime ; Pulkkinen, Aki ; Kremer, Geoffroy ; Salzmann, Björn ; Mottas, Marie-Laure ; Hildebrand, Baptiste ; Jaouen, Thomas ; Kim, Timur K. ; Mukherjee, Saumya ; Ma, KeYuan ; Muntwiler, Matthias ; von Rohr, Fabian O. ; Cacho, Cephise ; Monney, Claude

In: Communications Materials, 2021, vol. 2, no. 1, p. 25

Strain is ubiquitous in solid-state materials, but despite its fundamental importance and technological relevance, leveraging externally applied strain to gain control over material properties is still in its infancy. In particular, strain control over the diverse phase transitions and topological states in two-dimensional transition metal dichalcogenides remains an open challenge. Here, we...

Insensitivity of the striped charge orders in ${\mathrm{IrTe}}_{2}$ to alkali surface doping implies their structural origin

Rumo, Maxime ; Pulkkinen, Aki ; Salzmann, Björn ; Kremer, Geoffroy ; Hildebrand, Baptiste ; Ma, Keyan ; von Rohr, Fabian ; Nicholson, Christopher W. ; Jaouen, Thomas ; Monney, Claude

In: Physical Review Materials, 2021, vol. 5, no. 7, p. 074002

We present a combined angle-resolved photoemission spectroscopy and low-energy electron diffraction (LEED) study of the prominent transition metal dichalcogenide IrTe2 upon potassium (K) deposition on its surface. Pristine IrTe2 undergoes a series of charge-ordered phase transitions below room temperature that are characterized by the formation of stripes of Ir dimers of different...

Formation and Reactivity of [(tacn)-N-CO-Re(III)Br(CO)(2)](+) in Water : a Theoretical and Experimental Study

Zobi, Fabio ; Blacque, Olivier ; Steyl, Gideon ; Spingler, Bernhard ; Alberto, Roger

In: Inorganic Chemistry, 2009, vol. 48, no. 11, p. 4963-4970

The chemistry of [(tacn)-N-CO-Re(III)(CO)(2)Br]X (X = Cl or Br), obtained in good yield from the reaction of fac-[(tacn)Re(I)(CO)(3)]Br (1, tacn = 1,4,7- triazacyclononane) with X(2) in water, is described. The [(tacn)-N-CO-Re(III)(CO) (2)Br]X complex (2 with X = Br(-); 2a with X = BrCl(2)(-)), which we have previously communicated, is characterized by an unusual three-membered ring acyl amide...

Ligand electronic parameters as a measure of the polarization of the C≡O bond in [M(CO)(x)L(y)]n complexes and of the relative stabilization of [M(CO)(x)L(y)](n/n+1) species

Zobi, Fabio

In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377

The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...