Publications
2017
Analytic Interatomic Forces in the Random Phase Approximation. / Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg (Corresponding author).
In: Physical Review Letters, Vol. 118, No. 10, 106403, 07.03.2017.Publications: Contribution to journal › Article › peer-review
Dimensionality-strain phase diagram of strontium iridates. / Kim, Bongjae (Corresponding author); Liu, Peitao; Franchini, Cesare.
In: Physical Review B, Vol. 95, No. 11, 115111, 07.03.2017.Publications: Contribution to journal › Article › peer-review
Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block. / Nogueira Perez, Juan Jose; Corani, Alice; El Nahhas, Amal et al.
In: The Journal of Physical Chemistry Letters, Vol. 8, No. 5, 02.03.2017, p. 1004-1008.Publications: Contribution to journal › Article › peer-review
Defect engineering of single- and few-layer MoS2 by swift heavy ion irradiation. / Madauß, Lukas; Ochedowski, Oliver; Lebius, Henning et al.
In: 2D Materials, Vol. 4, No. 1, 015034, 03.2017.Publications: Contribution to journal › Article › peer-review
Efficient continuous removal of nitrates from water with cationic cellulose nanopaper membranes. / Mautner, Andreas (Corresponding author); Kobkeatthawin, Thawanrat; Bismarck, Alexander.
In: Resource-Efficient Technologies, Vol. 3, No. 1, 03.2017, p. 22–28.Publications: Contribution to journal › Article › peer-review
2D Heterostructures Derived from MoS2-Templated, Cobalt-Containing Conjugated Microporous Polymer Sandwiches for the Oxygen Reduction Reaction and Electrochemical Energy Storage. / Yuan, Kai; Zhuang, Xiaodong (Corresponding author); Hu, Ting et al.
In: Chemelectrochem, Vol. 4, No. 3, 03.2017, p. 709-715.Publications: Contribution to journal › Article › peer-review
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine. / Borin, Antonio Carlos (Corresponding author); Mai, Sebastian (Corresponding author); Marquetand, Philipp et al.
In: Physical Chemistry Chemical Physics, Vol. 19, No. 8, 28.02.2017, p. 5888-5894.Publications: Contribution to journal › Article › peer-review
Single-atom spectroscopy of phosphorus dopants implanted into graphene. / Susi, Toma (Corresponding author); Hardcastle, Trevor P ; Hofsäss, Hans et al.
In: 2D Materials, Vol. 4, No. 2, 021013, 17.02.2017.Publications: Contribution to journal › Article › peer-review
Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics. / Czapla-Masztafiak, Joanna; Nogueira Perez, Juan Jose; Lipiec, Ewelina et al.
In: The Journal of Physical Chemistry Letters, Vol. 8, No. 4, 16.02.2017, p. 805-811.Publications: Contribution to journal › Article › peer-review
Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach. / Sander, Tobias (Corresponding author); Kresse, Georg.
In: Journal of Chemical Physics, Vol. 146, No. 6, 064110, 14.02.2017.Publications: Contribution to journal › Article › peer-review
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. / de Wijs, G. A. (Corresponding author); Laskowski, R.; Blaha, P. et al.
In: Journal of Chemical Physics, Vol. 146, No. 6, 064115, 14.02.2017.Publications: Contribution to journal › Article › peer-review
An Asymmetric Redox Arylation : Chirality Transfer from Sulfur to Carbon through a Sulfonium [3,3]-Sigmatropic Rearrangement. / Kaldre, Dainis; Maryasin, Boris; Kaiser, Daniel et al.
In: Angewandte Chemie (International Edition), Vol. 56, No. 8, 13.02.2017, p. 2212-2215.Publications: Contribution to journal › Article › peer-review
Selective photodissociation of tailored molecular tags as a tool for quantum optics. / Sezer, Ugur; Geyer, Philipp; Kriegleder, Moritz et al.
In: Beilstein Journal of Nanotechnology, Vol. 8, 02.02.2017, p. 325-333.Publications: Contribution to journal › Article › peer-review
Condensation and Demixing in Solutions of DNA Nanostars and Their Mixtures. / Locatelli, Emanuele (Corresponding author); Handle, Philip H.; Likos, Christos N. et al.
In: ACS Nano, Vol. 11, No. 2, 02.2017, p. 2094-2102.Publications: Contribution to journal › Article › peer-review
GW100 : A Plane Wave Perspective for Small Molecules. / Maggio, Emanuele; Liu, Peitao; van Setten, Michiel J. et al.
In: Journal of Chemical Theory and Computation, Vol. 13, No. 2, 02.2017, p. 635-648.Publications: Contribution to journal › Article › peer-review
Grain boundary-mediated nanopores in molybdenum disulfide grown by chemical vapor deposition. / Elibol, Kenan; Susi, Toma; O'Brien, Maria et al.
In: Nanoscale, Vol. 9, No. 4, 28.01.2017, p. 1591-1598.Publications: Contribution to journal › Article › peer-review
Molecular oxygen observed by direct photoproduction from carbon dioxide. / Larimian, Seyedreza; Erattupuzha, Sonia; Mai, Sebastian et al.
In: Physical Review A, Vol. 95, No. 1, 011404, 27.01.2017.Publications: Contribution to journal › Article › peer-review
The DNA nucleobase thymine in motion - Intersystem crossing simulated with surface hopping. / Mai, Sebastian; Richter, Martin; Marquetand, Philipp (Corresponding author) et al.
In: Chemical Physics, Vol. 482, 12.01.2017, p. 9-15.Publications: Contribution to journal › Article › peer-review
Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies. / Kim, Bongjae; Liu, Peitao; Franchini, Cesare.
In: Physical Review B, Vol. 95, No. 2, 024406, 06.01.2017.Publications: Contribution to journal › Article › peer-review
An optically detected magnetic resonance spectrometer with tunable laser excitation and wavelength resolved infrared detection. / Negyedi, M.; Palotas, J.; Gyure, B. et al.
In: Review of Scientific Instruments, Vol. 88, No. 1, 013902, 01.2017.Publications: Contribution to journal › Review › peer-review