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144 Publications
2024 | Journal Article | LibreCat-ID: 53474
Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy 26, no. 4 (2024). https://doi.org/10.3390/e26040322.
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2023 | Journal Article | LibreCat-ID: 45013
Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” J. Phys. Chem. Lett. 14 (2023): 4775–85. https://doi.org/10.1021/acs.jpclett.3c00595.
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2023 | Journal Article | LibreCat-ID: 45012
Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 25 (12) (2023): 8755–66. https://doi.org/10.1039/D2CP05636D.
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2023 | Journal Article | LibreCat-ID: 45011
Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” J. Polym. Sci. 61 (5) (2023): 372–84. https://doi.org/10.1002/pol.20220687.
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2022 | Journal Article | LibreCat-ID: 33679
Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró, Kenji Watanabe, 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 105, no. 8 (2022). https://doi.org/10.1103/physrevb.105.085409.
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2022 | Journal Article | LibreCat-ID: 33682
Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti, Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials 32, no. 20 (2022). https://doi.org/10.1002/adfm.202110930.
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2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.
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2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne. “On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.” American Chemical Society (ACS), 2022.
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2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B 105, no. 14 (2022). https://doi.org/10.1103/physrevb.105.144106.
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2022 | Journal Article | LibreCat-ID: 33686
Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials 34, no. 37 (2022). https://doi.org/10.1002/adma.202203954.
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2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.
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2022 | Journal Article | LibreCat-ID: 33683
Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy 97 (2022). https://doi.org/10.1016/j.nanoen.2022.107191.
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2022 | Research Data | LibreCat-ID: 33688
Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905.
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2022 | Journal Article | LibreCat-ID: 33687
Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina, Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials 34, no. 40 (2022). https://doi.org/10.1002/adma.202206405.
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2022 | Journal Article | LibreCat-ID: 33691
Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “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 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.
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2022 | Journal Article | LibreCat-ID: 33685 | 
Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.
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2022 | Journal Article | LibreCat-ID: 45007
Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “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.” ChemPhysChem 23 (11) (2022): e202200161. https://doi.org/10.1002/cphc.202200161.
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2022 | Journal Article | LibreCat-ID: 45010
Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” JACS Au 2 (12) (2022): 2693–2702. https://doi.org/10.1021/jacsau.2c00526.
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2022 | Journal Article | LibreCat-ID: 45008
Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.” J. Phys. Chem. A 126 (40) (2022): 7070–83. https://doi.org/10.1021/acs.jpca.2c03133.
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2022 | Journal Article | LibreCat-ID: 45009
Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” J. Chem. Inf. Model. 62 (22) (2022): 5634–44. https://doi.org/10.1021/acs.jcim.2c01244.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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2022 | Journal Article | LibreCat-ID: 33684 |
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
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2021 | Journal Article | LibreCat-ID: 21207
Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2021): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.
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2021 | Journal Article | LibreCat-ID: 22220
Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.
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2021 | Journal Article | LibreCat-ID: 29700
Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.
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2021 | Journal Article | LibreCat-ID: 33653
Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.” Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75. https://doi.org/10.1002/anie.202103215.
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2021 | Journal Article | LibreCat-ID: 29699
Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.
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2021 | Journal Article | LibreCat-ID: 33587
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
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2021 | Journal Article | LibreCat-ID: 33643
Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “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 9, no. 39 (2021): 22563–72. https://doi.org/10.1039/d1ta05122a.
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2021 | Journal Article | LibreCat-ID: 33645
Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.” Scientific Reports 11, no. 1 (2021). https://doi.org/10.1038/s41598-021-81635-4.
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2021 | Journal Article | LibreCat-ID: 33644
Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.” The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74. https://doi.org/10.1021/acs.jpca.0c11296.
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2021 | Journal Article | LibreCat-ID: 33649
Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.” Advanced Theory and Simulations 4, no. 4 (2021). https://doi.org/10.1002/adts.202000269.
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2021 | Journal Article | LibreCat-ID: 33648
Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021). https://doi.org/10.1063/5.0037319.
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2021 | Journal Article | LibreCat-ID: 33655
Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
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2021 | Journal Article | LibreCat-ID: 33658
Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.
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2021 | Journal Article | LibreCat-ID: 33651
Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58. https://doi.org/10.1021/acs.jpcc.1c03947.
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2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567.
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2021 | Conference Paper | LibreCat-ID: 33654
Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.” In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021. https://doi.org/10.1117/12.2594143.
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2021 | Journal Article | LibreCat-ID: 33656
Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.” Carbon 181 (2021): 370–78. https://doi.org/10.1016/j.carbon.2021.05.026.
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2021 | Journal Article | LibreCat-ID: 33659
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.
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2021 | Journal Article | LibreCat-ID: 33681
Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.” Applied Catalysis B: Environmental 304 (2021). https://doi.org/10.1016/j.apcatb.2021.120965.
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2021 | Journal Article | LibreCat-ID: 33675
Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.” Dalton Transactions 51, no. 4 (2021): 1384–94. https://doi.org/10.1039/d1dt03753f.
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2021 | Journal Article | LibreCat-ID: 45001
Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” Phys. Chem. Chem. Phys. 23 (2021): 1242–53. https://doi.org/10.1039/D0CP04537C.
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2021 | Journal Article | LibreCat-ID: 45004
Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” Molecules 26 (7) (2021): 1875. https://doi.org/10.3390/molecules26071875.
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2021 | Journal Article | LibreCat-ID: 45005
Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.” J. Phys. Chem. B 125 (22) (2021): 5971–82. https://doi.org/10.1021/acs.jpcb.1c03786.
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2021 | Journal Article | LibreCat-ID: 45006
Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” J. Chem. Phys. 154 (2021): 244501. https://doi.org/10.1063/5.0054048.
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2021 | Journal Article | LibreCat-ID: 45003
Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” J. Phys. Chem. A 125 (9) (2021): 1845–59. https://doi.org/10.1021/acs.jpca.0c10191.
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2021 | Journal Article | LibreCat-ID: 45000
Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” J. Chem. Theory Comput. 17 (1) (2021): 105–16. https://doi.org/10.1021/acs.jctc.0c00655.
LibreCat
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2021 | Journal Article | LibreCat-ID: 45002
Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.” J. Mol. Liq. 331 (2021): 115750. https://doi.org/10.1016/j.molliq.2021.115750.
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