T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner, “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,”10.1021/acs.jcim.2c01244__J. Chem. Inf. Model., vol. 62 (22), pp. 5634–5644, 2022, doi:10.1021/acs.jcim.2c01244 .
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CK on the road to exascale,” arXiv:2205.14741. 2022.
LibreCat: /record/32404
arXiv: 2205.14741

R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,”10.1016/j.parco.2022.102920__Parallel Computing, vol. 111, Art. no. 102920, 2022, doi:10.1016/j.parco.2022.102920 .
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.
LibreCat: /record/21207
DOI: https://doi.org/10.1016/j.carbon.2020.10.047

X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,”https://doi.org/10.1002/adma.202008752__Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi:https://doi.org/10.1002/adma.202008752 .
LibreCat: /record/22220
DOI: https://doi.org/10.1002/adma.202008752

A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study,”10.1039/D0CP06185A__Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi:10.1039/D0CP06185A .
LibreCat: /record/29700
DOI: 10.1039/D0CP06185A

A. Gurinov et al., “MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,”10.1002/anie.202103215__Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi:10.1002/anie.202103215 .
LibreCat: /record/33653
DOI: 10.1002/anie.202103215

S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi:10.1063/5.0037319 .
LibreCat: /record/29699
DOI: 10.1063/5.0037319

A. Ranjbar, H. Mirhosseini, and T. D. Kühne, “On topological materials as photocatalysts for water splitting by visible light,”10.1088/2515-7639/ac363d__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi:10.1088/2515-7639/ac363d .
LibreCat: /record/33587
DOI: 10.1088/2515-7639/ac363d

J. J. Heske et al., “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials,”10.1039/d1ta05122a__Journal of Materials Chemistry A, vol. 9, no. 39, pp. 22563–22572, 2021, doi:10.1039/d1ta05122a .
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a

D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”10.1038/s41598-021-81635-4__Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi:10.1038/s41598-021-81635-4 .
LibreCat: /record/33645
DOI: 10.1038/s41598-021-81635-4

S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,”10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:10.1021/acs.jpca.0c11296 .
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,”10.1002/adts.202000269__Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi:10.1002/adts.202000269 .
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi:10.1063/5.0037319 .
LibreCat: /record/33648
DOI: 10.1063/5.0037319

M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,”10.1088/2053-1591/ac1965__Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi:10.1088/2053-1591/ac1965 .
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

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,”10.3390/mi12101212__Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi:10.3390/mi12101212 .
LibreCat: /record/33658
DOI: 10.3390/mi12101212

S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,”10.1021/acs.jpcc.1c03947__The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi:10.1021/acs.jpcc.1c03947 .
LibreCat: /record/33651
DOI: 10.1021/acs.jpcc.1c03947

H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,”10.1016/j.commatsci.2021.110567__Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi:10.1016/j.commatsci.2021.110567 .
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,”10.1117/12.2594143__in Terahertz Emitters, Receivers, and Applications XII, 2021, doi:10.1117/12.2594143 .
LibreCat: /record/33654
DOI: 10.1117/12.2594143

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,”10.1016/j.carbon.2021.05.026__Carbon, vol. 181, pp. 370–378, 2021, doi:10.1016/j.carbon.2021.05.026 .
LibreCat: /record/33656
DOI: 10.1016/j.carbon.2021.05.026

A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,”10.1088/2515-7639/ac363d__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi:10.1088/2515-7639/ac363d .
LibreCat: /record/33659
DOI: 10.1088/2515-7639/ac363d

M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,”10.1016/j.apcatb.2021.120965__Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi:10.1016/j.apcatb.2021.120965 .
LibreCat: /record/33681
DOI: 10.1016/j.apcatb.2021.120965

L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,”10.1039/d1dt03753f__Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi:10.1039/d1dt03753f .
LibreCat: /record/33675
DOI: 10.1039/d1dt03753f

E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,”10.1039/D0CP04537C__Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi:10.1039/D0CP04537C .
LibreCat: /record/45001
DOI: 10.1039/D0CP04537C

M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,”10.3390/molecules26071875__Molecules, vol. 26 (7), p. 1875, 2021, doi:10.3390/molecules26071875 .
LibreCat: /record/45004
DOI: 10.3390/molecules26071875

S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,”10.1021/acs.jpcb.1c03786__J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi:10.1021/acs.jpcb.1c03786 .
LibreCat: /record/45005
DOI: 10.1021/acs.jpcb.1c03786

A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,”10.1063/5.0054048__J. Chem. Phys., vol. 154, p. 244501, 2021, doi:10.1063/5.0054048 .
LibreCat: /record/45006
DOI: 10.1063/5.0054048

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,”10.1021/acs.jpca.0c10191__J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi:10.1021/acs.jpca.0c10191 .
LibreCat: /record/45003
DOI: 10.1021/acs.jpca.0c10191

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,”10.1021/acs.jctc.0c00655__J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi:10.1021/acs.jctc.0c00655 .
LibreCat: /record/45000
DOI: 10.1021/acs.jctc.0c00655

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,”10.1016/j.molliq.2021.115750__J. Mol. Liq., vol. 331, p. 115750, 2021, doi:10.1016/j.molliq.2021.115750 .
LibreCat: /record/45002
DOI: 10.1016/j.molliq.2021.115750

A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
LibreCat: /record/19679
DOI: 10.3390/molecules25173939

T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.
LibreCat: /record/19680
DOI: https://doi.org/10.1016/j.aop.2020.168290

M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.
LibreCat: /record/19681
DOI: 10.1080/00268976.2020.1797920

A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.
LibreCat: /record/21239
DOI: 10.1021/acsaem.0c01740

J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.
LibreCat: /record/17375
DOI: 10.1039/C9TC06837F

S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
LibreCat: /record/17379
DOI: 10.1038/s41598-020-62638-z

H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.
LibreCat: /record/17381
DOI: 10.1126/sciadv.aay7074

T. D. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.
LibreCat: /record/17386
DOI: 10.1063/5.0007045

A. Elizabeth et al., “Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,”10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi:10.1103/PhysRevMaterials.4.063401 .
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”10.1039/D0CP04712K__Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi:10.1039/D0CP04712K .
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,”10.1021/jacs.0c07992__Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi:10.1021/jacs.0c07992 .
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,”10.1039/C9CP06568G__Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi:10.1039/C9CP06568G .
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy, vol. 71, p. 104622, 2020, doi:https://doi.org/10.1016/j.nanoen.2020.104622 .
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,”10.1016/j.apsusc.2020.148085__Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi:10.1016/j.apsusc.2020.148085 .
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,”10.1016/j.carbon.2020.10.047__Carbon, vol. 172, pp. 497–505, 2020, doi:10.1016/j.carbon.2020.10.047 .
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale,”10.1063/5.0002167__J. Chem. Phys., vol. 152 (16), p. 164110, 2020, doi:10.1063/5.0002167 .
LibreCat: /record/44995
DOI: 10.1063/5.0002167

M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler, “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions,”10.3390/molecules25153539__Molecules, vol. 25 (15), p. 3539, 2020, doi:10.3390/molecules25153539 .
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,”10.1021/acs.jpcb.0c04863__J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi:10.1021/acs.jpcb.0c04863 .
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863