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144 Publications
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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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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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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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).
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| 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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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.
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| 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.
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| 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.
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| 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.
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| 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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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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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.
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| 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.
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| 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.
2019 | Journal Article | LibreCat-ID: 16320
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.
LibreCat
| DOI
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581.
2019 | Dissertation | LibreCat-ID: 16327
Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]
P. Müller, Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn, 2019.
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P. Müller, Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn, 2019.
2019 | Journal Article | LibreCat-ID: 13211
Properties of Co-Evaporated RbInSe2 Thin Films
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
LibreCat
| DOI
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
2019 | Journal Article | LibreCat-ID: 13225
Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O
T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
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| DOI
T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
2019 | Journal Article | LibreCat-ID: 13232
Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.
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| DOI
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.
2019 | Journal Article | LibreCat-ID: 13233
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
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| DOI
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
2019 | Journal Article | LibreCat-ID: 13236
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
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| DOI
R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
2019 | Journal Article | LibreCat-ID: 13237
Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.
LibreCat
| DOI
H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.
2019 | Journal Article | LibreCat-ID: 13230
Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials & Interfaces 11 (2019) 14821−14829.
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| DOI
M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials & Interfaces 11 (2019) 14821−14829.
2019 | Journal Article | LibreCat-ID: 44992
Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT
M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.
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| DOI
M. Brehm, M. Thomas, J. Chem. Theory Comput. 15 (7) (2019) 3901–3905.
2019 | Journal Article | LibreCat-ID: 44991
Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents
M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.
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| DOI
M. Brehm, M. Pulst, J. Kressler, D. Sebastiani, J. Phys. Chem. B 123 (18) (2019) 3994–4003.
2019 | Journal Article | LibreCat-ID: 21
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
LibreCat
| DOI
| arXiv
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
2018 | Journal Article | LibreCat-ID: 20
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
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| DOI
| arXiv
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
2018 | Journal Article | LibreCat-ID: 13209
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.
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| DOI
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.
2018 | Journal Article | LibreCat-ID: 13210
Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.
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| DOI
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.
2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
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| DOI
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
2018 | Journal Article | LibreCat-ID: 44989
Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures
U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.
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| DOI
U. Cerajewski, J. Träger, S. Henkel, A.H. Roos, M. Brehm, D. Hinderberger, Phys. Chem. Chem. Phys. 20 (2018) 29591–29600.
2018 | Journal Article | LibreCat-ID: 44986
Structure and Lifetimes in Ionic Liquids and their Mixtures
S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.
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| DOI
S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner, Faraday Discuss. 206 (2018) 219–245.
2018 | Journal Article | LibreCat-ID: 44988
Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects
S. Pylaeva, M. Brehm, D. Sebastiani, Sci. Rep. 8 (2018) 13626.
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| DOI
S. Pylaeva, M. Brehm, D. Sebastiani, Sci. Rep. 8 (2018) 13626.
2018 | Journal Article | LibreCat-ID: 44990
An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
M. Brehm, M. Thomas, J. Chem. Inf. Model. 58 (10) (2018) 2092–2107.
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| DOI
M. Brehm, M. Thomas, J. Chem. Inf. Model. 58 (10) (2018) 2092–2107.
2018 | Journal Article | LibreCat-ID: 44987
Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
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| DOI
M. Brehm, D. Sebastiani, J. Chem. Phys. 148 (2018) 193802.
2018 | Conference Paper | LibreCat-ID: 1590
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
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| DOI
| arXiv
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
2017 | Journal Article | LibreCat-ID: 13238
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
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| DOI
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 13239
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
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| DOI
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
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| DOI
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
2017 | Journal Article | LibreCat-ID: 44983
Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
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| DOI
M. Brehm, G. Saddiq, T. Watermann, D. Sebastiani, J. Phys. Chem. B 121 (35) (2017) 8311–8321.
2017 | Journal Article | LibreCat-ID: 44982
Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
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| DOI
M. Brehm, M. Thomas, J. Phys. Chem. Lett. 8 (14) (2017) 3409–3414.
2017 | Journal Article | LibreCat-ID: 44981
Glutathione Adduct Patterns of Michael-Acceptor Carbonyls
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
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| DOI
C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, G. Schüürmann, Environ. Sci. Technol. 51 (7) (2017) 4018–4026.
2017 | Journal Article | LibreCat-ID: 44985
An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
LibreCat
| DOI
M. Brehm, A. Kafka, M. Bamler, R. Kühne, G. Schüürmann, L. Sikk, J. Burk, P. Burk, T. Tamm, K. Tämm, S. Pokhrel, L. Mädler, A. Kahru, V. Aruoja, M. Sihtmäe, J. Scott-Fordsmand, P.B. Sorensen, L. Escorihuela, C.P. Roca, A. Fernández, F. Giralt, R. Rallo, Adv. Exp. Med. Biol. 947 (2017) 257–301.
2017 | Journal Article | LibreCat-ID: 45183
Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)
C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).
LibreCat
| DOI
C. Peschel, M. Brehm, D. Sebastiani, Polymers 9 (2017).
2017 | Journal Article | LibreCat-ID: 16319
N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.
LibreCat
| DOI
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.
2016 | Journal Article | LibreCat-ID: 19842
Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure
P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal of Physics: Condensed Matter 28 (2016) 385801.
LibreCat
| DOI
P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal of Physics: Condensed Matter 28 (2016) 385801.
2016 | Journal Article | LibreCat-ID: 13240
Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
LibreCat
| DOI
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
2016 | Journal Article | LibreCat-ID: 13241
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
LibreCat
| DOI
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
2016 | Journal Article | LibreCat-ID: 45766
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics
C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
LibreCat
C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
2016 | Conference Paper | LibreCat-ID: 25
Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
LibreCat
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
2015 | Journal Article | LibreCat-ID: 44980
Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
LibreCat
| DOI
M. Cooper, A. Wagner, D. Wondrousch, F. Sonntag, A. Sonnabend, M. Brehm, G. Schüürmann, L. Adrian, Environ. Sci. Technol. 49 (10) (2015) 6018–6028.
2015 | Journal Article | LibreCat-ID: 44977
Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
LibreCat
| DOI
O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner, ChemPhysChem 16 (15) (2015) 3325–3333.
2015 | Journal Article | LibreCat-ID: 44978
Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
LibreCat
| DOI
M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner, ChemPhysChem 16 (15) (2015) 3271–3277.
2015 | Journal Article | LibreCat-ID: 44979
Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.
LibreCat
| DOI
M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 17 (2015) 3207–3213.
2015 | Journal Article | LibreCat-ID: 34310
Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
LibreCat
| DOI
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
2014 | Journal Article | LibreCat-ID: 44976
A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
LibreCat
| DOI
A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke, B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
2014 | Journal Article | LibreCat-ID: 44975
Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures
M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
LibreCat
| DOI
M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
2014 | Journal Article | LibreCat-ID: 44974
Interactions in Ionic Liquids probed by in situ NMR Spectroscopy
R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.
LibreCat
| DOI
R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.
2014 | Journal Article | LibreCat-ID: 44973
Understanding Ionic Liquids from Theoretical Methods
S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S.B.C. Lehmann, F. Malberg, A.S. Pensado, M. Schöppke, H. Weber, B. Kirchner, J. Mol. Liq. 192 (2014) 71–76.
LibreCat
| DOI
S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S.B.C. Lehmann, F. Malberg, A.S. Pensado, M. Schöppke, H. Weber, B. Kirchner, J. Mol. Liq. 192 (2014) 71–76.
2014 | Journal Article | LibreCat-ID: 44972
How Can a Carbene be Active in an Ionic Liquid?
M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014) 1622–1629.
LibreCat
| DOI
M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014) 1622–1629.
2014 | Journal Article | LibreCat-ID: 45767
Sign problem of the fermionic shadow wave function
F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
LibreCat
F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
2014 | Journal Article | LibreCat-ID: 45768
Self-consistent field theory based molecular dynamics with linear system-size scaling
D. Richters, J. Chem. Phys. 140 (2014).
LibreCat
D. Richters, J. Chem. Phys. 140 (2014).
2013 | Journal Article | LibreCat-ID: 44969
Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Z. Phys. Chem. 227 (2013) 177–203.
LibreCat
| DOI
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Z. Phys. Chem. 227 (2013) 177–203.
2013 | Journal Article | LibreCat-ID: 44971
Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate
F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 18424–18436.
LibreCat
| DOI
F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 18424–18436.
2013 | Journal Article | LibreCat-ID: 44968
Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?
O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.
LibreCat
| DOI
O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.
2013 | Journal Article | LibreCat-ID: 44970
Computing Vibrational Spectra from ab initio Molecular Dynamics
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 6608–6622.
LibreCat
| DOI
M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem. Phys. 15 (2013) 6608–6622.
2013 | Journal Article | LibreCat-ID: 45769
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
LibreCat
T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
2012 | Journal Article | LibreCat-ID: 44963
Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate
A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem 13 (7) (2012) 1845–1853.
LibreCat
| DOI
A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem 13 (7) (2012) 1845–1853.
2012 | Journal Article | LibreCat-ID: 44965
Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory Comput. 8 (5) (2012) 1570–1579.
LibreCat
| DOI
K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory Comput. 8 (5) (2012) 1570–1579.
2012 | Journal Article | LibreCat-ID: 44967
A One-Parameter Quantum Cluster Equilibrium Approach
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys. 137 (2012) 164107.
LibreCat
| DOI
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys. 137 (2012) 164107.
2012 | Journal Article | LibreCat-ID: 44964
Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.
LibreCat
| DOI
M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 5030–5044.
2012 | Journal Article | LibreCat-ID: 44966
On the Ideality of Binary Mixtures of Ionic Liquids
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
LibreCat
| DOI
M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner, Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
2011 | Journal Article | LibreCat-ID: 44962
How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
LibreCat
| DOI
M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115 (51) (2011) 15280–15288.
2011 | Journal Article | LibreCat-ID: 44959
Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.
LibreCat
| DOI
M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J. Phys. Chem. B 115 (4) (2011) 693–702.
2011 | Journal Article | LibreCat-ID: 44961
Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)
P.J. di Dio, M. Brehm, B. Kirchner, J. Chem. Theory Comput. 7 (10) (2011) 3035–3039.
LibreCat
| DOI
P.J. di Dio, M. Brehm, B. Kirchner, J. Chem. Theory Comput. 7 (10) (2011) 3035–3039.
2011 | Journal Article | LibreCat-ID: 44960
Ab initio Molecular Dynamics Simulations of a Binary System of Ionic Liquids
M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.
LibreCat
| DOI
M. Brüssel, M. Brehm, T. Voigt, B. Kirchner, Phys. Chem. Chem. Phys. 13 (2011) 13617–13620.
2011 | Journal Article | LibreCat-ID: 44958
TRAVIS – A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.
LibreCat
| DOI
M. Brehm, B. Kirchner, J. Chem. Inf. Model. 51 (8) (2011) 2007–2023.
2009 | Journal Article | LibreCat-ID: 44957
Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.
LibreCat
| DOI
J. Thar, M. Brehm, A.P. Seitsonen, B. Kirchner, J. Phys. Chem. B 113 (46) (2009) 15129–15132.