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83 Publications
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2020 | Journal Article | LibreCat-ID: 41024
Gujt, Jure, et al. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics, vol. 7, no. 3, 034101, AIP Publishing, 2020, doi:10.1063/4.0000008.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
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| arXiv
2019 | Journal Article | LibreCat-ID: 13225
Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13236
Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F.
LibreCat
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2019 | Journal Article | LibreCat-ID: 15723
Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.
LibreCat
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2019 | Journal Article | LibreCat-ID: 15726
Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, 2019, pp. 14821–29, doi:10.1021/acsami.9b02158.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations, 1900036, 2019, doi:10.1002/adts.201900036.
LibreCat
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2019 | Journal Article | LibreCat-ID: 34303
Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5.
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2019 | Journal Article | LibreCat-ID: 21
Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:10.1109/LES.2017.2760923.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C, vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
LibreCat
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2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
LibreCat
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2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” Journal of Materials Chemistry C, vol. 6, no. 3, Royal Society of Chemistry, 2018, pp. 541–49, doi:https://doi.org/10.1039/C7TC05311H .
LibreCat
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2018 | Journal Article | LibreCat-ID: 15727
Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe 2 Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters, 1800564, 2018, doi:10.1002/pssr.201800564.
LibreCat
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2018 | Conference Paper | LibreCat-ID: 1590
Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
LibreCat
| DOI
| arXiv
2016 | Conference Paper | LibreCat-ID: 169
Kühne, Thomas, et al. “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.” Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293, doi:10.1007/978-3-319-30668-1_18.
LibreCat
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| DOI
2016 | Journal Article | LibreCat-ID: 15734
Ghorbani, Elaheh, et al. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” The Journal of Physical Chemistry C, 2016, pp. 2064–69, doi:10.1021/acs.jpcc.5b11022.
LibreCat
| DOI
2016 | Journal Article | LibreCat-ID: 45766
John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.
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