Institut for Kemi

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Publikationer fra Institut for Kemi

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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., 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), Artikel 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.
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), Artikel 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), Artikel 154102. https://doi.org/10.1063/1.4870775
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, 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, 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, Artikel 123606. https://doi.org/10.1016/j.jnoncrysol.2025.123606
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
Thomasen, P. B., Salasova, A., Kjaer-Sorensen, K., Woloszczuková, L., Lavický, J., Login, H., Tranberg-Jensen, J., Almeida, S., Beel, S., Kavková, M., Qvist, P., Kjolby, M., Ovesen, P. L., Nolte, S., Vestergaard, B., Udrea, A.-C., Nejsum, L. N., Chao, M. V., Van Damme, P. ... Nykjaer, A. (2023). SorCS2 binds progranulin to regulate motor neuron development. Cell Reports, 42(11), Artikel 113333. https://doi.org/10.1016/j.celrep.2023.113333
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), Artikel 163202. https://doi.org/10.1103/PhysRevLett.120.163202
Thomas, S. P., Grosjean, A., Flematti, G. R., Karton, A., Sobolev, A. N., Edwards, A. J., Piltz, R. O., Iversen, B. B., Koutsantonis, G. A. & Spackman, M. A. (2019). Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism. Angewandte Chemie - International Edition, 58(30), 10255-10259. https://doi.org/10.1002/anie.201905085
Thomas, S. P., Thomas, R., Grønbech, T. B. E., Bondesgaard, M., Mamakhel, A. H., Birkedal, V. & Iversen, B. B. (2021). Bandgap Tuning in Molecular Alloy Crystals Formed by Weak Chalcogen Interactions. Journal of Physical Chemistry Letters, 12(12), 3059-3065. https://doi.org/10.1021/acs.jpclett.1c00614
Thomas, R., Thomas, S. P., Lakhotiya, H., Mamakhel, A. H., Bondesgaard, M., Birkedal, V. & Iversen, B. B. (2021). Tuning of bandgaps and emission properties of light-emitting diode materials through homogeneous alloying in molecular crystals. Chemical Science, 12(37), 12391-12399. https://doi.org/10.1039/d1sc03714e
Thomas, S. P., Worthy, A., Eikeland, E. Z., Thompson, A. J., Grosjean, A., Tolborg, K., Krause, L., Sugimoto, K., Spackman, M. A., McMurtrie, J. C., Clegg, J. K. & Iversen, B. B. (2023). Coordination Sphere Flexibility Leads to Elastic Deformation in a One-Dimensional Coordination Polymer Crystal. Chemistry of Materials, 35(6), 2495-2502. https://doi.org/10.1021/acs.chemmater.2c03625
Thomas, S. P., Singh, A., Grosjean, A., Alhameedi, K., Grønbech, T. B. E., Piltz, R., Edwards, A. J. & Iversen, B. B. (2023). The Ambiguous Origin of Thermochromism in Molecular Crystals of Dichalcogenides: Chalcogen Bonds versus Dynamic Se−Se/Te−Te Bonds. Angewandte Chemie - International Edition, 62(45), Artikel e202311044. https://doi.org/10.1002/anie.202311044
Thomas, S. P., Iversen, B. B. & Grabowsky, S. (2026). Structure–Function Relationships in Molecular Crystals: A Festschrift to Celebrate Mark A. Spackman. Crystal Growth and Design, 26(5), 1893-1895. https://doi.org/10.1021/acs.cgd.5c00604
Thøgersen, J., Jensen, S. K., Christiansen, O. & Keiding, S. R. (2004). Fast photodynamics of aqueous formic acid. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 37(108), 7483-7489.
Thøgersen, L., Olsen, J., Yeager, D., Jørgensen, P., Salek, P. & Helgaker, T. (2004). The trust-region self-consistent field method: Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. Journal of Chemical Physics, 121, 16-27.
Thøgersen, L., Olsen, J., Köhn, A., Jørgensen, P., Salek, P. & Helgaker, T. (2005). The trust-region self-consistent field method in Kohn-Sham density-functional theory. Journal of Chemical Physics, 123, 074103-1-17.

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