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144 Publications
2021 | Journal Article | LibreCat-ID: 33645
Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
D. Ojha, T. Kühne, Scientific Reports 11 (2021).
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| DOI
D. Ojha, T. Kühne, Scientific Reports 11 (2021).
2021 | Journal Article | LibreCat-ID: 33644
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
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| DOI
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
2021 | Journal Article | LibreCat-ID: 33649
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).
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| DOI
J. Kessler, F. Calcavecchia, T. Kühne, Advanced Theory and Simulations 4 (2021).
2021 | Journal Article | LibreCat-ID: 33648
Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
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| DOI
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
2021 | Journal Article | LibreCat-ID: 33655
A combinatorial study of electrochemical anion intercalation into graphite
M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).
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| DOI
M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).
2021 | Journal Article | LibreCat-ID: 33658
Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
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| DOI
P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
2021 | Journal Article | LibreCat-ID: 33651
Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials
S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
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S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
2021 | Journal Article | LibreCat-ID: 33657
An automated approach for developing neural network interatomic potentials with FLAME
H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).
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| DOI
H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021).
2021 | Conference Paper | LibreCat-ID: 33654
Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
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V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
2021 | Journal Article | LibreCat-ID: 33656
A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states
M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.
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M. Wang, A. Ranjbar, T. Kühne, R.V. Belosludov, Y. Kawazoe, Y. Liang, Carbon 181 (2021) 370–378.
2021 | Journal Article | LibreCat-ID: 33659
On topological materials as photocatalysts for water splitting by visible light
A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).
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| DOI
A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).
2021 | Journal Article | LibreCat-ID: 33681
Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst
M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).
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M.A.R. da Silva, I.F. Silva, Q. Xue, B.T.W. Lo, N.V. Tarakina, B.N. Nunes, P. Adler, S.K. Sahoo, D.W. Bahnemann, N. López-Salas, A. Savateev, C. Ribeiro, T. Kühne, M. Antonietti, I.F. Teixeira, Applied Catalysis B: Environmental 304 (2021).
2021 | Journal Article | LibreCat-ID: 33675
Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum
L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.
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L. Mai, D. Maniar, F. Zysk, J. Schöbel, T. Kühne, K. Loos, A. Devi, Dalton Transactions 51 (2021) 1384–1394.
2021 | Journal Article | LibreCat-ID: 45001
A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures
E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.
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| DOI
E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.
2021 | Journal Article | LibreCat-ID: 45004
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.
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| DOI
M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.
2021 | Journal Article | LibreCat-ID: 45005
Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics
S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.
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S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125 (22) (2021) 5971–5982.
2021 | Journal Article | LibreCat-ID: 45006
Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent
A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.
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| DOI
A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli, P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.
2021 | Journal Article | LibreCat-ID: 45003
Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate
M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859.
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| DOI
M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. A 125 (9) (2021) 1845–1859.
2021 | Journal Article | LibreCat-ID: 45000
Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116.
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| DOI
M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory Comput. 17 (1) (2021) 105–116.
2021 | Journal Article | LibreCat-ID: 45002
Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.
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| DOI
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.
2021 | Book Chapter | LibreCat-ID: 29936
Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing
A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.
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| DOI
A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.
2020 | Journal Article | LibreCat-ID: 19679
“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
D. Ojha, T.D. Kühne, Molecules 25 (2020).
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| DOI
D. Ojha, T.D. Kühne, Molecules 25 (2020).
2020 | Journal Article | LibreCat-ID: 19680
Disordered crystals from first principles II: Transport coefficients
T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
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| DOI
T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
2020 | Journal Article | LibreCat-ID: 19681
Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis
M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
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| DOI
M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
2020 | Journal Article | LibreCat-ID: 19823
Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films
A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
LibreCat
| DOI
A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).
2020 | Journal Article | LibreCat-ID: 21239
Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon
S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.
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| DOI
S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.
2020 | Journal Article | LibreCat-ID: 17375
Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
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| DOI
J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
2020 | Journal Article | LibreCat-ID: 17379
On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020).
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| DOI
S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020).
2020 | Journal Article | LibreCat-ID: 17381
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
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| DOI
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
2020 | Journal Article | LibreCat-ID: 17386
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
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| DOI
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
2020 | Journal Article | LibreCat-ID: 19844
Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces
A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.
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| DOI
A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.
2020 | Journal Article | LibreCat-ID: 21112
In silico investigation of Cu(In,Ga)Se2-based solar cells
S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
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| DOI
S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
2020 | Journal Article | LibreCat-ID: 21240
A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices
M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.
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| DOI
M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.
2020 | Journal Article | LibreCat-ID: 17374
Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
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| DOI
J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
2020 | Journal Article | LibreCat-ID: 17376
Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells
P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
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| DOI
P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
2020 | Journal Article | LibreCat-ID: 33646
Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study
I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).
LibreCat
| DOI
I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).
2020 | Journal Article | LibreCat-ID: 33647
Guanine condensates as covalent materials and the concept of cryptopores
J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.
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| DOI
J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.
2020 | Journal Article | LibreCat-ID: 44995
Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110.
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| DOI
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020) 164110.
2020 | Journal Article | LibreCat-ID: 44997
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions
M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539.
LibreCat
| DOI
M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler, Molecules 25 (15) (2020) 3539.
2020 | Journal Article | LibreCat-ID: 44998
Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.
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| DOI
J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124 (39) (2020) 8601–8609.
2020 | Journal Article | LibreCat-ID: 44993
From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.
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| DOI
L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra, Nanoscale 12 (2020) 3834–3845.
2020 | Journal Article | LibreCat-ID: 44994
Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.
LibreCat
| DOI
C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020) 114114.
2020 | Journal Article | LibreCat-ID: 44999
Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
LibreCat
| DOI
M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
2020 | Journal Article | LibreCat-ID: 44996
TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
LibreCat
| DOI
M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020) 164105.
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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| DOI
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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 | 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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| DOI
| Download (ext.)
| arXiv
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
2019 | Journal Article | LibreCat-ID: 15738
Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface
T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919.
LibreCat
| DOI
T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919.
2019 | Journal Article | LibreCat-ID: 15739
Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
LibreCat
| DOI
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
2019 | Journal Article | LibreCat-ID: 15740
Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.
LibreCat
| DOI
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.