Thomas Kühne

thomas.kuehne@uni-paderborn.de
ID
49079

83 Publications

Mark all

[83]
2023 | Conference Paper | LibreCat-ID: 43228
Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026
LibreCat | DOI | Download (ext.) | arXiv
 
[82]
2023 | Journal Article | LibreCat-ID: 45361 | OA
Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631
LibreCat | DOI | Download (ext.)
 
[81]
2023 | Preprint | LibreCat-ID: 40982
Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.
LibreCat
 
[80]
2022 | Journal Article | LibreCat-ID: 34300
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2
LibreCat | DOI
 
[79]
2022 | Journal Article | LibreCat-ID: 33679
Zhang R, Ruan W, Yu J, 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. 2022;105(8). doi:10.1103/physrevb.105.085409
LibreCat | DOI
 
[78]
2022 | Journal Article | LibreCat-ID: 33682
Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930
LibreCat | DOI
 
[77]
2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
LibreCat | DOI
 
[76]
2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.
LibreCat
 
[75]
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106
LibreCat | DOI
 
[74]
2022 | Journal Article | LibreCat-ID: 33686
Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257
LibreCat | DOI
 
[73]
2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
LibreCat | DOI
 
[72]
2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 33683
Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191
LibreCat | DOI
 
[70]
2022 | Research Data | LibreCat-ID: 33688
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33687
Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 33691
de los Arcos T, Weinberger C, Zysk F, 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. 2022;604. doi:10.1016/j.apsusc.2022.154525
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33685 | OA
Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Preprint | LibreCat-ID: 33493
Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.
LibreCat | arXiv
 
[65]
2022 | Preprint | LibreCat-ID: 32404
Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.
LibreCat | Download (ext.) | arXiv
 
[64]
2022 | Journal Article | LibreCat-ID: 33226 | OA
Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160
LibreCat | DOI | Download (ext.)
 
[63]
2022 | Preprint | LibreCat-ID: 46275
Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.
LibreCat | arXiv
 
[62]
2022 | Journal Article | LibreCat-ID: 33684 | OA
Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920
LibreCat | DOI | Download (ext.)
 
[61]
2021 | Journal Article | LibreCat-ID: 21207
Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 22220
Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A
LibreCat | DOI
 
[58]
2021 | Journal Article | LibreCat-ID: 33653
Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 33643
Heske JJ, Walczak R, Epping JD, 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. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 33645
Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 33644
Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 33649
Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269
LibreCat | DOI
 
[53]
2021 | Journal Article | LibreCat-ID: 33648
Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319
LibreCat | DOI
 
[52]
2021 | Journal Article | LibreCat-ID: 33655
Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965
LibreCat | DOI
 
[51]
2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 33651
Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
LibreCat | DOI
 
[48]
2021 | Conference Paper | LibreCat-ID: 33654
Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 33656
Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 33681
da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 33675
Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f
LibreCat | DOI
 
[43]
2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 19680
Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 21239
Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 21241
Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat | DOI
 
[36]
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat | DOI
 
[35]
2020 | Journal Article | LibreCat-ID: 21240
Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, 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. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat | DOI
 
[34]
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat | DOI
 
[33]
2020 | Journal Article | LibreCat-ID: 17376
Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat | DOI
 
[32]
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat | DOI
 
[31]
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g
LibreCat | DOI
 
[30]
2020 | Journal Article | LibreCat-ID: 33646
Majumdar I, Sahoo SK, Parvan V, 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. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat | DOI
 
[29]
2020 | Journal Article | LibreCat-ID: 33647
Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047
LibreCat | DOI
 
[28]
2020 | Journal Article | LibreCat-ID: 41024
Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008
LibreCat | DOI
 
[27]
2020 | Journal Article | LibreCat-ID: 16277 | OA
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
LibreCat | Files available | DOI | Download (ext.) | arXiv
 
[26]
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
LibreCat | DOI | Download (ext.) | arXiv
 
[25]
2020 | Journal Article | LibreCat-ID: 12878 | OA
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
LibreCat | DOI | Download (ext.) | arXiv
 
[24]
2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
LibreCat | DOI
 
[23]
2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
LibreCat | DOI
 
[22]
2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat | DOI
 
[21]
2019 | Journal Article | LibreCat-ID: 15726
Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
LibreCat | DOI
 
[20]
2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036
LibreCat | DOI
 
[19]
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
LibreCat | DOI
 
[18]
2019 | Journal Article | LibreCat-ID: 21
Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
LibreCat | DOI | arXiv
 
[17]
2018 | Journal Article | LibreCat-ID: 20
Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923
LibreCat | DOI | arXiv
 
[16]
2018 | Journal Article | LibreCat-ID: 13209
Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
LibreCat | DOI
 
[15]
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
LibreCat | DOI
 
[14]
2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
LibreCat | DOI
 
[13]
2018 | Journal Article | LibreCat-ID: 15727
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe            2            Thin Films. physica status solidi (RRL) – Rapid Research Letters. Published online 2018. doi:10.1002/pssr.201800564
LibreCat | DOI
 
[12]
2018 | Conference Paper | LibreCat-ID: 1590
Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231
LibreCat | DOI | arXiv
 
[11]
2016 | Conference Paper | LibreCat-ID: 169
Kühne T, Hamann H, Arifulina S, Engels G. Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In: Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18
LibreCat | Files available | DOI
 
[10]
2016 | Journal Article | LibreCat-ID: 15734
Ghorbani E, Kiss J, Mirhosseini H, 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. 2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
LibreCat | DOI
 
[9]
2016 | Journal Article | LibreCat-ID: 45766
John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
LibreCat
 
[8]
2016 | Conference Paper | LibreCat-ID: 25
Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.
LibreCat
 
[7]
2015 | Journal Article | LibreCat-ID: 15736
Ghorbani E, Kiss J, Mirhosseini H, 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. 2015:25197-25203. doi:10.1021/acs.jpcc.5b07639
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 34308
Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
LibreCat | DOI
 
[3]
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90.
LibreCat
 
[1]
2013 | Journal Article | LibreCat-ID: 45769
Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.
LibreCat
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed

83 Publications

Mark all

[83]
2023 | Conference Paper | LibreCat-ID: 43228
Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026
LibreCat | DOI | Download (ext.) | arXiv
 
[82]
2023 | Journal Article | LibreCat-ID: 45361 | OA
Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631
LibreCat | DOI | Download (ext.)
 
[81]
2023 | Preprint | LibreCat-ID: 40982
Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.
LibreCat
 
[80]
2022 | Journal Article | LibreCat-ID: 34300
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2
LibreCat | DOI
 
[79]
2022 | Journal Article | LibreCat-ID: 33679
Zhang R, Ruan W, Yu J, 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. 2022;105(8). doi:10.1103/physrevb.105.085409
LibreCat | DOI
 
[78]
2022 | Journal Article | LibreCat-ID: 33682
Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930
LibreCat | DOI
 
[77]
2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
LibreCat | DOI
 
[76]
2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.
LibreCat
 
[75]
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106
LibreCat | DOI
 
[74]
2022 | Journal Article | LibreCat-ID: 33686
Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257
LibreCat | DOI
 
[73]
2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
LibreCat | DOI
 
[72]
2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984
LibreCat | DOI
 
[71]
2022 | Journal Article | LibreCat-ID: 33683
Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191
LibreCat | DOI
 
[70]
2022 | Research Data | LibreCat-ID: 33688
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905
LibreCat | DOI
 
[69]
2022 | Journal Article | LibreCat-ID: 33687
Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405
LibreCat | DOI
 
[68]
2022 | Journal Article | LibreCat-ID: 33691
de los Arcos T, Weinberger C, Zysk F, 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. 2022;604. doi:10.1016/j.apsusc.2022.154525
LibreCat | DOI
 
[67]
2022 | Journal Article | LibreCat-ID: 33685 | OA
Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245
LibreCat | DOI | Download (ext.)
 
[66]
2022 | Preprint | LibreCat-ID: 33493
Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.
LibreCat | arXiv
 
[65]
2022 | Preprint | LibreCat-ID: 32404
Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.
LibreCat | Download (ext.) | arXiv
 
[64]
2022 | Journal Article | LibreCat-ID: 33226 | OA
Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160
LibreCat | DOI | Download (ext.)
 
[63]
2022 | Preprint | LibreCat-ID: 46275
Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.
LibreCat | arXiv
 
[62]
2022 | Journal Article | LibreCat-ID: 33684 | OA
Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920
LibreCat | DOI | Download (ext.)
 
[61]
2021 | Journal Article | LibreCat-ID: 21207
Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2021;172:497-505. doi:https://doi.org/10.1016/j.carbon.2020.10.047
LibreCat | DOI
 
[60]
2021 | Journal Article | LibreCat-ID: 22220
Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
LibreCat | DOI
 
[59]
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A
LibreCat | DOI
 
[58]
2021 | Journal Article | LibreCat-ID: 33653
Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
LibreCat | DOI
 
[57]
2021 | Journal Article | LibreCat-ID: 33643
Heske JJ, Walczak R, Epping JD, 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. 2021;9(39):22563-22572. doi:10.1039/d1ta05122a
LibreCat | DOI
 
[56]
2021 | Journal Article | LibreCat-ID: 33645
Ojha D, Kühne T. Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports. 2021;11(1). doi:10.1038/s41598-021-81635-4
LibreCat | DOI
 
[55]
2021 | Journal Article | LibreCat-ID: 33644
Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
LibreCat | DOI
 
[54]
2021 | Journal Article | LibreCat-ID: 33649
Kessler J, Calcavecchia F, Kühne T. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations. 2021;4(4). doi:10.1002/adts.202000269
LibreCat | DOI
 
[53]
2021 | Journal Article | LibreCat-ID: 33648
Ghasemi A, Kühne T. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7). doi:10.1063/5.0037319
LibreCat | DOI
 
[52]
2021 | Journal Article | LibreCat-ID: 33655
Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965
LibreCat | DOI
 
[51]
2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212
LibreCat | DOI
 
[50]
2021 | Journal Article | LibreCat-ID: 33651
Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C. 2021;125(25):13749-13758. doi:10.1021/acs.jpcc.1c03947
LibreCat | DOI
 
[49]
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
LibreCat | DOI
 
[48]
2021 | Conference Paper | LibreCat-ID: 33654
Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143
LibreCat | DOI
 
[47]
2021 | Journal Article | LibreCat-ID: 33656
Wang M, Ranjbar A, Kühne T, Belosludov RV, Kawazoe Y, Liang Y. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon. 2021;181:370-378. doi:10.1016/j.carbon.2021.05.026
LibreCat | DOI
 
[46]
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
LibreCat | DOI
 
[45]
2021 | Journal Article | LibreCat-ID: 33681
da Silva MAR, Silva IF, Xue Q, et al. Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental. 2021;304. doi:10.1016/j.apcatb.2021.120965
LibreCat | DOI
 
[44]
2021 | Journal Article | LibreCat-ID: 33675
Mai L, Maniar D, Zysk F, et al. Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions. 2021;51(4):1384-1394. doi:10.1039/d1dt03753f
LibreCat | DOI
 
[43]
2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21
LibreCat | DOI
 
[42]
2020 | Journal Article | LibreCat-ID: 19680
Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290
LibreCat | DOI
 
[41]
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat | DOI
 
[40]
2020 | Journal Article | LibreCat-ID: 21239
Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
LibreCat | DOI
 
[39]
2020 | Journal Article | LibreCat-ID: 21241
Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762
LibreCat | DOI
 
[38]
2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z
LibreCat | DOI
 
[37]
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat | DOI
 
[36]
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat | DOI
 
[35]
2020 | Journal Article | LibreCat-ID: 21240
Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, 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. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat | DOI
 
[34]
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat | DOI
 
[33]
2020 | Journal Article | LibreCat-ID: 17376
Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat | DOI
 
[32]
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat | DOI
 
[31]
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g
LibreCat | DOI
 
[30]
2020 | Journal Article | LibreCat-ID: 33646
Majumdar I, Sahoo SK, Parvan V, 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. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat | DOI
 
[29]
2020 | Journal Article | LibreCat-ID: 33647
Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047
LibreCat | DOI
 
[28]
2020 | Journal Article | LibreCat-ID: 41024
Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008
LibreCat | DOI
 
[27]
2020 | Journal Article | LibreCat-ID: 16277 | OA
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
LibreCat | Files available | DOI | Download (ext.) | arXiv
 
[26]
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
LibreCat | DOI | Download (ext.) | arXiv
 
[25]
2020 | Journal Article | LibreCat-ID: 12878 | OA
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
LibreCat | DOI | Download (ext.) | arXiv
 
[24]
2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
LibreCat | DOI
 
[23]
2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
LibreCat | DOI
 
[22]
2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat | DOI
 
[21]
2019 | Journal Article | LibreCat-ID: 15726
Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
LibreCat | DOI
 
[20]
2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036
LibreCat | DOI
 
[19]
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
LibreCat | DOI
 
[18]
2019 | Journal Article | LibreCat-ID: 21
Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
LibreCat | DOI | arXiv
 
[17]
2018 | Journal Article | LibreCat-ID: 20
Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923
LibreCat | DOI | arXiv
 
[16]
2018 | Journal Article | LibreCat-ID: 13209
Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
LibreCat | DOI
 
[15]
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
LibreCat | DOI
 
[14]
2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
LibreCat | DOI
 
[13]
2018 | Journal Article | LibreCat-ID: 15727
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe            2            Thin Films. physica status solidi (RRL) – Rapid Research Letters. Published online 2018. doi:10.1002/pssr.201800564
LibreCat | DOI
 
[12]
2018 | Conference Paper | LibreCat-ID: 1590
Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231
LibreCat | DOI | arXiv
 
[11]
2016 | Conference Paper | LibreCat-ID: 169
Kühne T, Hamann H, Arifulina S, Engels G. Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In: Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18
LibreCat | Files available | DOI
 
[10]
2016 | Journal Article | LibreCat-ID: 15734
Ghorbani E, Kiss J, Mirhosseini H, 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. 2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
LibreCat | DOI
 
[9]
2016 | Journal Article | LibreCat-ID: 45766
John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
LibreCat
 
[8]
2016 | Conference Paper | LibreCat-ID: 25
Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.
LibreCat
 
[7]
2015 | Journal Article | LibreCat-ID: 15736
Ghorbani E, Kiss J, Mirhosseini H, 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. 2015:25197-25203. doi:10.1021/acs.jpcc.5b07639
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat | DOI
 
[5]
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat | DOI
 
[4]
2015 | Journal Article | LibreCat-ID: 34308
Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
LibreCat | DOI
 
[3]
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat | DOI
 
[2]
2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90.
LibreCat
 
[1]
2013 | Journal Article | LibreCat-ID: 45769
Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.
LibreCat
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed