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Department of Chemistry

Publications

The Department of Chemistry is one of the most productive departments at Aarhus University. A considerable number of articles are published every year.

Publications from the Department of Chemistry

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Tolborg, S., Meier, S., Sádaba, I., Elliot, S. G., Kristensen, S. K., Saravanamurugan, S., Riisager, A., Fristrup, P., Skrydstrup, T. & Taarning, E. (2016). Tin-containing silicates: Identification of a glycolytic pathway via 3-deoxyglucosone. Green Chemistry, 18(11), 3360-3369. https://doi.org/10.1039/c5gc02840j

Tolborg, K., Jørgensen, M. R. V., Christensen, S., Kasai, H., Becker, J., Walter, P., Dippel, A. C., Als-Nielsen, J. & Iversen, B. B. (2017). Accurate charge densities from powder X-ray diffraction - a new version of the Aarhus vacuum imaging-plate diffractometer. Acta Crystallographica Section B: Structural Science, 73(4), 521-530. https://doi.org/10.1107/S2052520617006357

Tolborg, K., Jørgensen, M. R. V., Sist, M., Mamakhel, M. A. H., Overgaard, J. & Iversen, B. B. (2019). Low‐Barrier Hydrogen Bonds in Negative Thermal Expansion Material H₃[Co(CN)₆]. Chemistry - A European Journal, 25(27), 6814-6822. https://doi.org/10.1002/chem.201900358

Tolborg, K. & Iversen, B. B. (2019). Electron Density Studies in Materials Research. Chemistry - A European Journal, 25(66), 15010-15029. https://doi.org/10.1002/chem.201903087

Tolborg, K., Gatti, C. & Iversen, B. B. (2020). Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity. IUCrJ, 7(Pt 3), 480-489. https://doi.org/10.1107/S2052252520003619

Tolborg, K. & Iversen, B. B. (2021). Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors. Chemistry of Materials, 33(13), 5308-5316. https://doi.org/10.1021/acs.chemmater.1c01409

Toftegaard, R., Arnbjerg, J., Daasbjerg, K., Ogilby, P. R., Dmitriev, A., Sutherland, D. & Poulsen, L. (2008). Metal-Enhanced 1270 nm Singlet Oxygen Phosphorescence. Angewandte Chemie International Edition, 47, 6025-6027.

Toftegaard, R., Arnbjerg, J., Cong, H., Agheli, H., Sutherland, D. S. & Ogilby, P. R. (2011). Metal nanoparticle- enhanced radiative transitions: giving singlet oxygen emission a boost. Pure and Applied Chemistry, 83, 885-898.

Toft, L. L., Aarup, D. F., Bremholm, M., Hald, P. & Iversen, B. B. (2009). Comparison of T-piece and concentric mixing systems for continuous flow synthesis of anatase nanoparticles in supercritical isopropanol/water. Journal of Solid State Chemistry, 182, 491-495.

Toffoli, D. & Decleva, P. (2008). A multicentric approach to the calculation of nondipolar effects in molecular photoemission. Journal of Chemical Physics, 128(23), 234101.

Toffoli, D., Sparta, M. & Christiansen, O. (2011). Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H₂O) complex. Chemical Physics Letters, 510(1-3), 36–41.

Toffoli, D., Sparta, M. & Christiansen, O. (2011). Accurate multimode vibrational calculations using a b-spline basis: theory, tests and application to dioxirane and diazirinone. Molecular Physics, 109, 673–685.

Tobiesen, H. N., Leth, L. A., Iversen, M. V., Naesborg, L., Bertelsen, S. & Jørgensen, K. A. (2020). Stereoselective Oxidative Bioconjugation of Amino Acids and Oligopeptides to Aldehydes. Angewandte Chemie - International Edition, 59(42), 18490-18494. https://doi.org/10.1002/anie.202008513

Toberer, E. S., Christensen, M., Iversen, B. B. & Snyder, G. J. (2008). High temperature thermoelectric efficiency on Ba₈Ga₁₆Ge₃₀. Physical Review B, 77, 075203-1-8.

Tjelldén, A. K. E., Kristiansen, S. M., Birkedal, H. & Jans, M. M. E. (2018). The pattern of human bone dissolution-A histological study of Iron Age warriors from a Danish wetland site. International Journal of Osteoarchaeology, 28(4), 407-418. https://doi.org/10.1002/oa.2666

Tiszenkel, L., Pedersen, A. N., Vasudevan-Geetha, V., Hopf, M. C., Glasius, M., Elm, J. & Lee, S. H. (2026). Oxygenated Organosulfates Are an Effective Nucleation Precursor in Mixed Biogenic and Anthropogenic Environments. Geophysical Research Letters, 53(1), Article e2025GL117259. https://doi.org/10.1029/2025GL117259

Timco, G. A., Batsanov, A. S., Larsen, F. K., Muryn, C. A., Overgaard, J., Teat, S. J. & Winpenny, R. E. P. (2005). Influencing the nuclearity and constitution of heterometallic rings via templates. Chemical Communications, 29, 3649-3651.

Thrane, L., Jacobsen, R. H., Uhd Jepsen, P. & Keiding, S. R. (1995). THz reflection spectroscopy of liquid water. Chemical Physics Letters, 240(4), 330-333. https://doi.org/10.1016/0009-2614(95)00543-D

Thorvaldsen, A. J., Ferrighi, L., Ruud, K., Ågren, H., Coriani, S. & Jørgensen, P. (2009). Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). Physical Chemistry Chemical Physics, 11, 2293-2304.

Thorup, P. S., Zeuthen, C. M., Borup, K. A. & Iversen, B. B. (2022). Improving the Operational Stability of Thermoelectric Zn₄Sb₃ by Segmentation. Chemistry of Materials, 34(11), 5206-5214. https://doi.org/10.1021/acs.chemmater.2c00852

Thorup, P. S., Christensen, R. S., Roelsgaard, M. & Iversen, B. B. (2023). Operando X-ray scattering study of segmented thermoelectric Zn₄Sb₃. Journal of Materials Chemistry A, 11(11), 5819-5829. https://doi.org/10.1039/d2ta09948a

Thorup, P. S., Stubkjær, R. B., Huynh, K.-K., Ventrapati, P., Vosegaard, E. S., Borup, A. B. & Iversen, B. B. (2025). Structural origins of ultralow glass-like thermal conductivity in AgGaGe₃Se₈. Science Advances, 11(24), Article eadv5865. https://doi.org/10.1126/sciadv.adv5865

Thorning, F., Jensen, F. & Ogilby, P. R. (2020). Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer. Journal of Physical Chemistry B, 124(11), 2245-2254. https://doi.org/10.1021/acs.jpcb.0c00807

Thorning, F., Strunge, K., Jensen, F. & Ogilby, P. R. (2021). The complex between molecular oxygen and an organic molecule: modeling optical transitions to the intermolecular charge-transfer state. Physical Chemistry Chemical Physics, 23(28), 15038-15048. https://doi.org/10.1039/D1CP01738A

Thorning, F., Jensen, F. & Ogilby, P. R. (2022). Geometry Dependence of Spin-Orbit Coupling in Complexes of Molecular Oxygen with Atoms, H₂, or Organic Molecules. The Journal of Physical Chemistry A, 126(6), 834-844. https://doi.org/10.1021/acs.jpca.1c09634

Thorning, F., Henke, P. & Ogilby, P. R. (2022). Perturbed and Activated Decay: The Lifetime of Singlet Oxygen in Liquid Organic Solvents. Journal of the American Chemical Society, 144(24), 10902-10911. https://doi.org/10.1021/jacs.2c03444

Thorning, F., Jensen, F. & Ogilby, P. R. (2022). The oxygen–organic molecule photosystem: revisiting the past, recalibrating the present, and redefining the future. Photochemical & Photobiological Sciences, 21(7), 1133-1141. https://doi.org/10.1007/s43630-022-00196-1

Thorhauge, J., Roberson, M., Hazell, R. G. & Jørgensen, K. A. (2002). On the Intermediates in Chiral Bis(oxazoline)copper(II)-Catalyzed Enantioselective Reactions - Experimental and Theoretical Investigations. Chemistry - A European Journal, 8, 1888-1898.

Thorhauge, J., Johannsen, M. & Jørgensen, K. A. (1998). Highly Enantioselective Catalytic Hetero-Diels-Alder Reaction with Inverse Electron Demand. Angewandte Chemie International Edition, 37, 2404.

Thomsen, C. L., Madsen, D., Poulsen, J. A., Rønne, C., Thøgersen, J., Jensen, S. K. & Keiding, S. R. (2001). Femtosecond Photolysis of Aqueous HOCl. Journal of Chemical Physics, 115, 9361-9369.

Thomsen, C. L., Thøgersen, J. & Keiding, S. R. (2001). Vibrational relaxation of aqueous CS2. Journal of Chemical Physics, 114, 4099-4106.

Thomsen, C. L., Thøgersen, J., Madsen, D. & Keiding, S. R. (2003). Photolysis of Aqueous HOCl: Dissipation of fragment kinetic energy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107, 3606-3611.

Thomsen, B., Hansen, M. B., Seidler, P. & Christiansen, O. (2012). Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. Journal of Chemical Physics, 136(12), 124101. http://dx.doi.org/10.1063/1.3690065

Thomsen, B., Yagi, K. & Christiansen, O. (2014). A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations. Chemical Physics Letters, 610-611, 288-297. https://doi.org/10.1016/j.cplett.2014.07.043

Thomsen, B., Yagi, K. & Christiansen, O. (2014). Optimized coordinates in vibrational coupled cluster calculations. Journal of Chemical Physics, 140(15), Article 154102. https://doi.org/10.1063/1.4870775

Thomsen, M. K., Dange, D., Jones, C. & Overgaard, J. (2015). Chemical Bonding and Electronic Localization in a Ga^I Amide. Chemistry - A European Journal, 21(41), 14460-14470. https://doi.org/10.1002/chem.201500760

Thomsen, R. M., Garzón, S. F., Herfort, D., Skibsted, J. & Yue, Y. (2017). Physical performances of alkali-activated portland cement-glass-limestone blends. Journal of the American Ceramic Society, 100(9), 4159-4172. https://doi.org/10.1111/jace.14955

Thomsen, M. K., Gatti, C. & Overgaard, J. (2018). Probing Cyclic π-Electron Delocalization in an Imidazol-2-ylidene and a Corresponding Imidazolium Salt. Chemistry - A European Journal, 24(19), 4973-4981. https://doi.org/10.1002/chem.201800014

Thomsen, R. M., Skibsted, J. & Yue, Y. (2018). The Charge-Balancing Role of Calcium and Alkali Ions in Per-Alkaline Aluminosilicate Glasses. Journal of Physical Chemistry B, 122(12), 3184-3195. https://doi.org/10.1021/acs.jpcb.7b12437

Thomsen, M. K., Nyvang, A., Walsh, J. P. S., Bunting, P. C., Long, J. R., Neese, F., Atanasov, M., Genoni, A. & Overgaard, J. (2019). Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry, 58(5), 3211-3218. https://doi.org/10.1021/acs.inorgchem.8b03301

Thomsen, D., Elm, J., Rosati, B., Skønager, J. T., Bilde, M. & Glasius, M. (2021). Large Discrepancy in the Formation of Secondary Organic Aerosols from Structurally Similar Monoterpenes. ACS Earth and Space Chemistry, 5(3), 632-644. https://doi.org/10.1021/acsearthspacechem.0c00332

Thomsen, D., Thomsen, L. D., Iversen, E. M., Björgvinsdóttir, T. N., Vinther, S. F., Skønager, J. T., Hoffmann, T., Elm, J., Bilde, M. & Glasius, M. (2022). Ozonolysis of α-Pinene and Δ³-Carene Mixtures: Formation of Dimers with Two Precursors. Environmental Science & Technology, 56(23), 16643-16651. https://doi.org/10.1021/acs.est.2c04786

Thomsen, S. R. & Goesten, M. (2024). Symmetry-Shaped Singularities in High-Temperature Superconductor H₃S. Journal of the American Chemical Society, 146(27), 18298-18305. https://doi.org/10.1021/jacs.4c02038

Thomsen, D., Iversen, E. M., Skønager, J. T., Luo, Y., Li, L., Roldin, P., Priestley, M., Pedersen, H. B., Hallquist, M., Ehn, M., Bilde, M. & Glasius, M. (2024). The effect of temperature and relative humidity on secondary organic aerosol formation from ozonolysis of Δ³-carene. Environmental Science: Atmospheres, 4(1), 88-103. https://doi.org/10.1039/D3EA00128H

Thomsen, S. R., Høyer, N. M., Højlund, M. G. & Christiansen, O. (2025). Local Bond-Stretch Coordinates for Anharmonic Vibrational Computations. The journal of physical chemistry. A, 129(15), 3522-3536. https://doi.org/10.1021/acs.jpca.4c07704

Thomsen, R. M., Nie, S., Lothenbach, B., Jensen, L. R., Nielsen, A. H., Skibsted, J. & Yue, Y. (2025). A connection between structure and reactivity in alkali-modified calcium aluminosilicate glasses for sustainable cements. Journal of Non-Crystalline Solids, 665, Article 123606. https://doi.org/10.1016/j.jnoncrysol.2025.123606

Thompson, M. C., Ramsay, J. & Weber, J. M. (2017). Interaction of CO2 with Atomic Manganese in the Presence of an Excess Negative Charge Probed by Infrared Spectroscopy of [Mn(CO2)n]− Clusters. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 121(40), 7534-7542. https://doi.org/10.1021/acs.jpca.7b06870

Thomassen, A. B., Jansen, T. L. C. & Weidner, T. (2024). The secondary structure of diatom silaffin peptide R5 determined by two-dimensional infrared spectroscopy. Physical Chemistry Chemical Physics, 26(27), 18538-18546. https://doi.org/10.1039/d4cp00970c

Thomas-Hunt, J., Povlsen, A., Vijayan Pillai, H., Knudsen, C. G., H. Gjørup, F. & Christensen, M. (2022). Alignment of strontium hexaferrite, by cold compaction of anisotropic non-magnetically interacting crystallites. Dalton Transactions , 51(10), 3884-3893. https://doi.org/10.1039/D2DT00062H

Thomas, E. F., Søndergaard, A. A., Shepperson, B., Henriksen, N. E. & Stapelfeldt, H. (2018). Hyperfine-Structure-Induced Depolarization of Impulsively Aligned I2 Molecules. Physical Review Letters, 120(16), Article 163202. https://doi.org/10.1103/PhysRevLett.120.163202

Displaying results 551 to 600 out of 5976

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Department of Chemistry