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83 Publications
2023 | Conference Paper | LibreCat-ID: 43228
Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026.
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| arXiv
2023 | Journal Article | LibreCat-ID: 45361 | 
Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631.
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2023 | Preprint | LibreCat-ID: 40982
Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.
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2022 | Journal Article | LibreCat-ID: 34300
Balos, Vasileios, et al. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry, vol. 14, no. 9, Springer Science and Business Media LLC, 2022, pp. 1031–37, doi:10.1038/s41557-022-00977-2.
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2022 | Journal Article | LibreCat-ID: 33679
Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Mn>1</Mml:Mn><mml:Mi>T</Mml:Mi><mml:Mtext>−</Mml:Mtext><mml:Mi>Ti</Mml:Mi><mml:Msub><mml:Mrow><mml:Mi>Se</Mml:Mi></Mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Msub></Mml:Math> and Its Possible Origin from Charge Density Wave Transitions.” Physical Review B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409.
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2022 | Journal Article | LibreCat-ID: 33682
Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley, 2022, doi:10.1002/adfm.202110930.
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2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:10.1021/acsnano.2c04439.
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| DOI
2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal, Andres, et al. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS), 2022.
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2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.
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2022 | Journal Article | LibreCat-ID: 33686
Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022, doi:10.1002/adma.202203954.
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| DOI
2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.
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| DOI
2022 | Journal Article | LibreCat-ID: 33683
Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022, doi:10.1016/j.nanoen.2022.107191.
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2022 | Research Data | LibreCat-ID: 33688
Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022, doi:10.5281/ZENODO.6514905.
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| DOI
2022 | Journal Article | LibreCat-ID: 33687
Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022, doi:10.1002/adma.202206405.
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| DOI
2022 | Journal Article | LibreCat-ID: 33691
de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
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2022 | Journal Article | LibreCat-ID: 33685 |
Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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2022 | Journal Article | LibreCat-ID: 33226 |
Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
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2022 | Journal Article | LibreCat-ID: 33684 |
Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
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2021 | Journal Article | LibreCat-ID: 21207
Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, 2021, pp. 497–505, doi:https://doi.org/10.1016/j.carbon.2020.10.047.
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2021 | Journal Article | LibreCat-ID: 22220
Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
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2021 | Journal Article | LibreCat-ID: 29700
Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, et al. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition, vol. 60, no. 28, Wiley, 2021, pp. 15371–75, doi:10.1002/anie.202103215.
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| DOI
2021 | Journal Article | LibreCat-ID: 33643
Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C2N Materials.” Journal of Materials Chemistry A, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:10.1039/d1ta05122a.
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2021 | Journal Article | LibreCat-ID: 33645
Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports, vol. 11, no. 1, 2456, Springer Science and Business Media LLC, 2021, doi:10.1038/s41598-021-81635-4.
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, et al. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A, vol. 125, no. 3, American Chemical Society (ACS), 2021, pp. 867–74, doi:10.1021/acs.jpca.0c11296.
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| DOI
2021 | Journal Article | LibreCat-ID: 33649
Kessler, Jan, et al. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations, vol. 4, no. 4, 2000269, Wiley, 2021, doi:10.1002/adts.202000269.
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2021 | Journal Article | LibreCat-ID: 33648
Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
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2021 | Journal Article | LibreCat-ID: 33655
Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:10.1088/2053-1591/ac1965.
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| DOI
2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212, MDPI AG, 2021, doi:10.3390/mi12101212.
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| DOI
2021 | Journal Article | LibreCat-ID: 33651
Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:10.1021/acs.jpcc.1c03947.
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| DOI
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science, vol. 197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567.
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| DOI
2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, et al. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov, SPIE, 2021, doi:10.1117/12.2594143.
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| DOI
2021 | Journal Article | LibreCat-ID: 33656
Wang, Mengying, et al. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon, vol. 181, Elsevier BV, 2021, pp. 370–78, doi:10.1016/j.carbon.2021.05.026.
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| DOI
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.
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| DOI
2021 | Journal Article | LibreCat-ID: 33681
da Silva, Marcos A. R., et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental, vol. 304, 120965, Elsevier BV, 2021, doi:10.1016/j.apcatb.2021.120965.
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2021 | Journal Article | LibreCat-ID: 33675
Mai, Lukas, et al. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions, vol. 51, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 1384–94, doi:10.1039/d1dt03753f.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
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| DOI
2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.
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| DOI
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.
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| DOI
2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.
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| DOI
2020 | Journal Article | LibreCat-ID: 21241
Wiebeler, Hendrik, et al. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics: Materials, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:10.1088/2515-7639/abc762.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
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| DOI
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K.
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| DOI
2020 | Journal Article | LibreCat-ID: 21240
Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.
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| DOI
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.
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| DOI
2020 | Journal Article | LibreCat-ID: 17376
Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science (AAAS), 2020, doi:10.1126/sciadv.aay7074.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.
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| DOI
2020 | Journal Article | LibreCat-ID: 33646
Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science, vol. 538, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33647
Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:10.1016/j.carbon.2020.10.047.
LibreCat
| DOI
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.
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| 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.
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| 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.
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| DOI
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
| DOI
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
| DOI
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.
LibreCat
| DOI
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.
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| 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.
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| 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
| DOI
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
| DOI
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
| DOI
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
| DOI
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.
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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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2016 | Conference Paper | LibreCat-ID: 25
Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016.
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2015 | Journal Article | LibreCat-ID: 15736
Ghorbani, Elaheh, et al. “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” The Journal of Physical Chemistry C, 2015, pp. 25197–203, doi:10.1021/acs.jpcc.5b07639.
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| DOI
2015 | Journal Article | LibreCat-ID: 34307
Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:10.1039/c4cp05192k.
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| DOI
2015 | Journal Article | LibreCat-ID: 34309
Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” The Journal of Physical Chemistry B, vol. 119, no. 31, American Chemical Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185.
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| DOI
2015 | Journal Article | LibreCat-ID: 34308
Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie, vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
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| DOI
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 2014.
LibreCat
2013 | Journal Article | LibreCat-ID: 45769
Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun., vol. 4, 1450, 2013.
LibreCat