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760 Publications
2020 | Journal Article | LibreCat-ID: 19194
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
LibreCat
| DOI
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).
2020 | Journal Article | LibreCat-ID: 19193
Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
LibreCat
| DOI
J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.
2020 | Journal Article | LibreCat-ID: 19654
Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
LibreCat
| DOI
M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.
2020 | Journal Article | LibreCat-ID: 22883
Carrier-wave population transfer in semiconductors
R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).
LibreCat
| DOI
R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).
2020 | Journal Article | LibreCat-ID: 40444
Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation
H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).
LibreCat
| DOI
H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).
2020 | Journal Article | LibreCat-ID: 17070
Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
LibreCat
| DOI
M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.
2020 | Journal Article | LibreCat-ID: 29745
Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids
T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).
LibreCat
| DOI
T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).
2020 | Journal Article | LibreCat-ID: 19189 | 
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory
S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
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S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
2020 | Conference Paper | LibreCat-ID: 20770
k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs
W.-R. Hannes, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV, 2020, p. 112780S.
LibreCat
| DOI
W.-R. Hannes, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV, 2020, p. 112780S.
2020 | Journal Article | LibreCat-ID: 20682
Understanding gray track formation in KTP: Ti^3+ centers studied from first principles
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
LibreCat
| DOI
A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.
2020 | Journal Article | LibreCat-ID: 22266
Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System
M. Grabo, C. Staggenborg, K.A. Philippi, E. Kenig, Frontiers in Energy Research 8 (2020).
LibreCat
| DOI
M. Grabo, C. Staggenborg, K.A. Philippi, E. Kenig, Frontiers in Energy Research 8 (2020).
2020 | Journal Article | LibreCat-ID: 15945
A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures
S.R. Tinkloh, T. Wu, T. Tröster, T. Niendorf, Composite Structures 238 (2020).
LibreCat
| DOI
S.R. Tinkloh, T. Wu, T. Tröster, T. Niendorf, Composite Structures 238 (2020).
2020 | Conference Paper | LibreCat-ID: 23409
CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces
R. Bertling, M. Hack, I. Ausner, E. Kenig, in: 2020.
LibreCat
R. Bertling, M. Hack, I. Ausner, E. Kenig, in: 2020.
2020 | Journal Article | LibreCat-ID: 20580
Realization of all-optical vortex switching in exciton-polariton condensates
X. Ma, B. Berger, M. Aßmann, R. Driben, T. Meier, C. Schneider, S. Höfling, S. Schumacher, Nature Communications 11 (2020) 897.
LibreCat
| DOI
| PubMed | Europe PMC
X. Ma, B. Berger, M. Aßmann, R. Driben, T. Meier, C. Schneider, S. Höfling, S. Schumacher, Nature Communications 11 (2020) 897.
2020 | Journal Article | LibreCat-ID: 16277 |
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
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| arXiv
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
2020 | Conference Paper | LibreCat-ID: 16898
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.
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| arXiv
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.
2020 | Conference Paper | LibreCat-ID: 21632
Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite
M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.
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M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.
2020 | Journal Article | LibreCat-ID: 12878 |
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
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| arXiv
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
2020 | Conference Paper | LibreCat-ID: 20695 |
Jointly Optimal Dereverberation and Beamforming
C. Boeddeker, T. Nakatani, K. Kinoshita, R. Haeb-Umbach, in: ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), 2020.
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C. Boeddeker, T. Nakatani, K. Kinoshita, R. Haeb-Umbach, in: ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), 2020.
2019 | Journal Article | LibreCat-ID: 19504
Molecular Doping of PCPDT–BT Copolymers: Comparison of Molecular Complexes with and without Integer Charge Transfer
C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.
LibreCat
| DOI
C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C (2019) 30863–30870.