Publications

Showing entries 801 - 820 out of 1283

2017

Competing magnetic interactions in a spin-1/2 square lattice: Hidden order in Sr2VO4. / Kim, Bongjae (Corresponding author); Khmelevskyi, Sergii; Mohn, Peter et al.
In: Physical Review B, Vol. 96, No. 18, 180405, 08.11.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Arrayed Arrangement of 13C Isotopes During the Growth of Inner Single-Walled Carbon Nanotubes. / Koltai, János (Corresponding author); Kuzmany, Hans; Pichler, Thomas et al.
In: Physica Status Solidi (B) Basic Research, Vol. 254, No. 11, 1700217, 01.11.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Detailed Wave Function Analysis for Multireference Methods: Implementation in the MOLCAS Program Package and Applications to Tetracene. / Plasser, Felix (Corresponding author); Mewes, Stefanie A.; Dreuw, Andreas et al.
In: Journal of Chemical Theory and Computation, Vol. 13, No. 11, 11.2017, p. 5343-5353.

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Separation of Nickelocene-Filled Single-Walled Carbon Nanotubes by Conductivity Type and Diameter. / Kharlamova, Marianna V. (Corresponding author); Kramberger, Christian; Yanagi, Kazuhiro et al.
In: Physica Status Solidi. B: Basic Research, Vol. 254, No. 11, 1700178, 11.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Structure and Energetics of Embedded Si Patterns in Graphene. / Nosraty Alamdary, Daryoush; Kotakoski, Jani; Susi, Toma (Corresponding author).
In: Physica Status Solidi (B) Basic Research, Vol. 254, No. 11, 1700188, 11.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Synthesis of Nitrogen Doped Single Walled Carbon Nanotubes With Caffeine. / Fedi, Filippo (Corresponding author); Domanov, Oleg; Ayala, Paola et al.
In: Physica Status Solidi. B: Basic Research, Vol. 254, No. 11, 1700364, 11.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects. / Mai, Sebastian; Gattuso, Hugo; Fumanal, Maria et al.
In: Physical Chemistry Chemical Physics, Vol. 19, No. 40, 28.10.2017, p. 27240-27250.

Publications: Contribution to journal › Article › Peer Reviewed

Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model. / Moritz, Clemens; Troester, Andreas; Dellago, Christoph (Corresponding author).
In: Journal of Chemical Physics, Vol. 147, No. 15, 152714, 21.10.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors. / He, Jiangang; Franchini, Cesare.
In: Journal of Physics Condensed Matter, Vol. 29, No. 45, 454004, 20.10.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings. / Hu, Shunbo; Gao, Heng; Qi, Yuting et al.
In: The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces), Vol. 121, No. 41, 19.10.2017, p. 23045-23054.

Publications: Contribution to journal › Article › Peer Reviewed

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing. / Schnappinger, Thomas; Koelle, Patrick; Marazzi, Marco et al.
In: Physical Chemistry Chemical Physics, Vol. 19, No. 37, 07.10.2017, p. 25662-25670.

Publications: Contribution to journal › Article › Peer Reviewed

Assessing density functionals using many body theory for hybrid perovskites. / Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin et al.
In: Physical Review Letters, Vol. 119, No. 14, 145501, 06.10.2017.

Publications: Contribution to journal › Article › Peer Reviewed

GW Vertex Corrected Calculations for Molecular Systems. / Maggio, Emanuele (Corresponding author); Kresse, Georg.
In: Journal of Chemical Theory and Computation, Vol. 13, No. 10, 10.2017, p. 4765-4778.

Publications: Contribution to journal › Article › Peer Reviewed

Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: A theoretical NMR study. / Mota, Antonio J. (Corresponding author); Neuhold, Jürgen; Drescher, Martina et al.
In: Organic & Biomolecular Chemistry, Vol. 15, No. 36, 28.09.2017, p. 7572-7579.

Publications: Contribution to journal › Article › Peer Reviewed

Polaron-Driven Surface Reconstructions. / Reticcioli, Michele; Setvin, Martin (Corresponding author); Hao, Xianfeng et al.
In: Physical Review X, Vol. 7, No. 3, 031053, 25.09.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Micropatterned, macroporous polymer springs for capacitive energy harvesters. / Jiang, Qixiang; Barkan-Öztürk, Hande; Menner, Angelika (Corresponding author) et al.
In: Polymer, Vol. 126, 22.09.2017, p. 419-424.

Publications: Contribution to journal › Article › Peer Reviewed

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes. / Atkins, Andrew J. (Corresponding author); Talotta, Francesco; Freitag, Leon et al.
In: Journal of Chemical Theory and Computation, Vol. 13, No. 9, 12.09.2017, p. 4123-4145.

Publications: Contribution to journal › Article › Peer Reviewed

Towards atomically precise manipulation of 2D nanostructures in the electron microscope. / Susi, Toma (Corresponding author); Kepaptsoglou, Demie; Lin, Yung-Chang et al.
In: 2D Materials, Vol. 4, No. 4, 042004, 08.09.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). / Govinda, Sharada; Kore, Bhushan P.; Bokdam, Menno et al.
In: The Journal of Physical Chemistry Letters, Vol. 8, No. 17, 07.09.2017, p. 4113-4121.

Publications: Contribution to journal › Article › Peer Reviewed

Microscale magnetic compasses. / Shiozawa, Hidetsugu (Corresponding author); Zhang, Desai; Eisterer, Michael et al.
In: Journal of Applied Physics, Vol. 122, No. 9, 094301, 07.09.2017.

Publications: Contribution to journal › Article › Peer Reviewed

Showing entries 801 - 820 out of 1283