Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
377 Publications
2017 | Journal Article | LibreCat-ID: 13422
Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13417
Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13414
Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13420
Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13418
Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13412
Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 13803
Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 7481
Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.
LibreCat
| Files available
| DOI
| WoS
| PubMed | Europe PMC
2016 | Journal Article | LibreCat-ID: 10026
Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 10024 | 
Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.
LibreCat
| Files available
| DOI
| WoS
2016 | Journal Article | LibreCat-ID: 10025
Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
LibreCat
| Files available
| DOI
| WoS
2016 | Journal Article | LibreCat-ID: 13492
Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13491
Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13476
Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13477
Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13479
Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13480
Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal of Physical Chemistry C, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13485
Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13487
Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 13481
Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407.
LibreCat
| DOI