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144 Publications
2024 | Journal Article | LibreCat-ID: 53474
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
LibreCat
| DOI
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
2023 | Journal Article | LibreCat-ID: 45013
Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
LibreCat
| DOI
M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
2023 | Journal Article | LibreCat-ID: 45012
A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures
E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.
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| DOI
E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023) 8755–8766.
2023 | Journal Article | LibreCat-ID: 45011
Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.
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| DOI
J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci. 61 (5) (2023) 372–384.
2022 | Journal Article | LibreCat-ID: 33679
Second-harmonic generation in atomically thin 1T−TiSe2 and its possible origin from charge density wave transitions
R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).
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| DOI
R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).
2022 | Journal Article | LibreCat-ID: 33682
Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators
M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
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M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
2022 | Journal Article | LibreCat-ID: 33676
Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks
B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
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B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
2022 | Preprint | LibreCat-ID: 33678
On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.
A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
LibreCat
A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
2022 | Journal Article | LibreCat-ID: 33680
CENT2: Improved charge equilibration via neural network technique
E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).
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| DOI
E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).
2022 | Journal Article | LibreCat-ID: 33686
Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers
A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112.
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A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials & Interfaces 14 (2022) 34101–34112.
2022 | Journal Article | LibreCat-ID: 33689
Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells
M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
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| DOI
M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
2022 | Journal Article | LibreCat-ID: 33690
Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?
J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
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J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
2022 | Journal Article | LibreCat-ID: 33683
Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid
E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
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| DOI
E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
2022 | Research Data | LibreCat-ID: 33688
Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.
LibreCat
| DOI
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.
2022 | Journal Article | LibreCat-ID: 33687
“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor
M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
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M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
2022 | Journal Article | LibreCat-ID: 33691
Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
LibreCat
| DOI
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
2022 | Journal Article | LibreCat-ID: 33685 | 
The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).
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| DOI
| Download (ext.)
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).
2022 | Journal Article | LibreCat-ID: 45007
Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations
Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
LibreCat
| DOI
Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
2022 | Journal Article | LibreCat-ID: 45010
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.
LibreCat
| DOI
R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.
2022 | Journal Article | LibreCat-ID: 45008
Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.
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| DOI
S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys. Chem. A 126 (40) (2022) 7070–7083.
2022 | Journal Article | LibreCat-ID: 45009
Cluster Analysis in Liquids: A Novel Tool in TRAVIS
T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.
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| DOI
T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner, J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.
2022 | Preprint | LibreCat-ID: 32404
CP2K on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
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| Download (ext.)
| arXiv
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
2022 | Journal Article | LibreCat-ID: 33684 |
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
LibreCat
| DOI
| Download (ext.)
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
2021 | Journal Article | LibreCat-ID: 21207
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 (2021) 497–505.
LibreCat
| DOI
J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.
2021 | Journal Article | LibreCat-ID: 22220
Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions
X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
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X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
2021 | Journal Article | LibreCat-ID: 29700
Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study
A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
LibreCat
| DOI
A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
2021 | Journal Article | LibreCat-ID: 33653
Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
LibreCat
| DOI
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
2021 | Journal Article | LibreCat-ID: 29699
Artificial neural networks for the kinetic energy functional of non-interacting fermions
S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
LibreCat
| DOI
S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
2021 | Journal Article | LibreCat-ID: 33587
On topological materials as photocatalysts for water splitting by visible light
A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5 (2021).
LibreCat
| DOI
A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5 (2021).
2021 | Journal Article | LibreCat-ID: 33643
When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C2N materials
J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
LibreCat
| DOI
J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
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).
LibreCat
| 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.
LibreCat
| 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).
LibreCat
| 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).
LibreCat
| 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).
LibreCat
| 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).
LibreCat
| 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.
LibreCat
| DOI
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).
LibreCat
| 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.
LibreCat
| DOI
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.
LibreCat
| DOI
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).
LibreCat
| 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).
LibreCat
| DOI
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.
LibreCat
| DOI
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.
LibreCat
| 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.
LibreCat
| 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.
LibreCat
| DOI
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.
LibreCat
| 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.
LibreCat
| 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.
LibreCat
| 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.
LibreCat
| DOI
A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331 (2021) 115750.