M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,”10.3390/e26040322__Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi:10.3390/e26040322 .
LibreCat: /record/53474
DOI: 10.3390/e26040322

M.-A. Codescu et al., “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,”10.1021/acs.jpclett.3c00595__J. Phys. Chem. Lett., vol. 14, pp. 4775–4785, 2023, doi:10.1021/acs.jpclett.3c00595 .
LibreCat: /record/45013
DOI: 10.1021/acs.jpclett.3c00595

E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,”10.1039/D2CP05636D__Phys. Chem. Chem. Phys., vol. 25 (12), pp. 8755–8766, 2023, doi:10.1039/D2CP05636D .
LibreCat: /record/45012
DOI: 10.1039/D2CP05636D

J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose,”10.1002/pol.20220687__J. Polym. Sci., vol. 61 (5), pp. 372–384, 2023, doi:10.1002/pol.20220687 .
LibreCat: /record/45011
DOI: 10.1002/pol.20220687

R. Zhang et al., “Second-harmonic generation in atomically thin &;mml:math xmlns:mml="http://www..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,”10.1103/physrevb.105.085409__Physical Review B, vol. 105, no. 8, Art. no. 085409, 2022, doi:10.1103/physrevb.105.085409 .
LibreCat: /record/33679
DOI: 10.1103/physrevb.105.085409

M. Khazaei et al., “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators,”10.1002/adfm.202110930__Advanced Functional Materials, vol. 32, no. 20, Art. no. 2110930, 2022, doi:10.1002/adfm.202110930 .
LibreCat: /record/33682
DOI: 10.1002/adfm.202110930

B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,”10.1021/acsnano.2c04439__ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi:10.1021/acsnano.2c04439 .
LibreCat: /record/33676
DOI: 10.1021/acsnano.2c04439

A. Henao Aristizabal, Y. Gohar, R. Whilhelm, and T. 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.
LibreCat: /record/33678

E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CEN: Improved charge equilibration via neural network technique,”10.1103/physrevb.105.144106__Physical Review B, vol. 105, no. 14, Art. no. 144106, 2022, doi:10.1103/physrevb.105.144106 .
LibreCat: /record/33680
DOI: 10.1103/physrevb.105.144106

A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers,”10.1021/acsami.2c08257__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi:10.1021/acsami.2c08257 .
LibreCat: /record/33686
DOI: 10.1021/acsami.2c08257

M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells,”10.1002/adma.202203954__Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi:10.1002/adma.202203954 .
LibreCat: /record/33689
DOI: 10.1002/adma.202203954

J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,”10.1021/acs.jpcc.2c02984__The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi:10.1021/acs.jpcc.2c02984 .
LibreCat: /record/33690
DOI: 10.1021/acs.jpcc.2c02984

E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,”10.1016/j.nanoen.2022.107191__Nano Energy, vol. 97, Art. no. 107191, 2022, doi:10.1016/j.nanoen.2022.107191 .
LibreCat: /record/33683
DOI: 10.1016/j.nanoen.2022.107191

V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University, 2022.
LibreCat: /record/33688
DOI: 10.5281/ZENODO.6514905

M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor,”10.1002/adma.202206405__Advanced Materials, vol. 34, no. 40, Art. no. 2206405, 2022, doi:10.1002/adma.202206405 .
LibreCat: /record/33687
DOI: 10.1002/adma.202206405

T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,”10.1016/j.apsusc.2022.154525__Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi:10.1016/j.apsusc.2022.154525 .
LibreCat: /record/33691
DOI: 10.1016/j.apsusc.2022.154525

C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,”10.1002/admi.202200245__Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi:10.1002/admi.202200245 .
LibreCat: /record/33685
DOI: 10.1002/admi.202200245

Y. Yang, J. Cheramy, M. 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,”10.1002/cphc.202200161__ChemPhysChem, vol. 23 (11), p. e202200161, 2022, doi:10.1002/cphc.202200161 .
LibreCat: /record/45007
DOI: 10.1002/cphc.202200161

R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–Zr Molten Salt,”10.1021/jacsau.2c00526__JACS Au, vol. 2 (12), pp. 2693–2702, 2022, doi:10.1021/jacsau.2c00526 .
LibreCat: /record/45010
DOI: 10.1021/jacsau.2c00526

S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives,”10.1021/acs.jpca.2c03133__J. Phys. Chem. A, vol. 126 (40), pp. 7070–7083, 2022, doi:10.1021/acs.jpca.2c03133 .
LibreCat: /record/45008
DOI: 10.1021/acs.jpca.2c03133

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