Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
144 Publications
2021 | Journal Article | LibreCat-ID: 33645
D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,” Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi: 10.1038/s41598-021-81635-4.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33644
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33649
J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,” Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi: 10.1002/adts.202000269.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33648
A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi: 10.1063/5.0037319.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33655
M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33658
P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi: 10.3390/mi12101212.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33651
S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi: 10.1021/acs.jpcc.1c03947.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33657
H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.
LibreCat
| DOI
2021 | Conference Paper | LibreCat-ID: 33654
V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33656
M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,” Carbon, vol. 181, pp. 370–378, 2021, doi: 10.1016/j.carbon.2021.05.026.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33659
A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33681
M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,” Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi: 10.1016/j.apcatb.2021.120965.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33675
L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,” Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi: 10.1039/d1dt03753f.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45001
E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,” Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi: 10.1039/D0CP04537C.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45004
M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,” Molecules, vol. 26 (7), p. 1875, 2021, doi: 10.3390/molecules26071875.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45005
S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi: 10.1021/acs.jpcb.1c03786.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45006
A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,” J. Chem. Phys., vol. 154, p. 244501, 2021, doi: 10.1063/5.0054048.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45003
M.-A. Codescu, M. Weiß, M. 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, vol. 125 (9), pp. 1845–1859, 2021, doi: 10.1021/acs.jpca.0c10191.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45000
M. Mukherjee, D. Tripathi, M. 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., vol. 17 (1), pp. 105–116, 2021, doi: 10.1021/acs.jctc.0c00655.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 45002
A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,” J. Mol. Liq., vol. 331, p. 115750, 2021, doi: 10.1016/j.molliq.2021.115750.
LibreCat
| DOI