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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 Department of Chemistry

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Skov, A. B., Petersen, J. F., Elm, J., Frandsen, B. N., Santella, M., Kilde, M. D., Kjaergaard, H. G., Mikkelsen, K. V. & Nielsen, M. B. (2017). Towards Storage of Solar Energy in Photochromic Molecules: Benzannulation of the Dihydroazulene/ Vinylheptafulvene Couple. ChemPhotoChem, 1(5), 206-212. https://doi.org/10.1002/cptc.201600046

Skov, L. N., Grinderslev, J., Rosenkranz, A. W., Lee, Y.-S. & Jensen, T. R. (2022). Towards Solid-State Magnesium Batteries: Ligand-Assisted Superionic Conductivity. Batteries & Supercaps, 5(9), Article e202200163. https://doi.org/10.1002/batt.202200163

Skov, L. N., Grinderslev, J. B., Kjær, T. S. S., Kristensen, L. R. & Jensen, T. R. (2025). Towards Solid-State Batteries Using a Calcium Hydridoborate Electrolyte. Angewandte Chemie International Edition, Article e202500613. Advance online publication. https://doi.org/10.1002/anie.202500613

Cacciarini, M., Skov, A. B., Jevric, M., Hansen, A. S., Elm, J., Kjaergaard, H. G., Mikkelsen, K. V. & Nielsen, M. B. (2015). Towards Solar Energy Storage in the Photochromic Dihydroazulene-Vinylheptafulvene System. Chemistry: A European Journal, 21(20), 7454-7461. https://doi.org/10.1002/chem.201500100

Støckler, L. J., Krause, L., Svane, B., Tolborg, K., Richter, B., Takahashi, S., Fujita, T., Kasai, H., Sugahara, M., Inoue, I., Nishibori, E. & Iversen, B. B. (2023). Towards pump-probe single-crystal XFEL refinements for small-unit-cell systems. IUCrJ, 10(Part 1), 103-117. https://doi.org/10.1107/S2052252522011782

Vosegaard, T. & Nielsen, N. C. (2002). Towards high-resolution solid-state NMR on large uniformly ¹⁵N- and [¹³C, ¹⁵N]-labeled membrane proteins in oriented lipid bilayers. J. Biomol. NMR, 22, 225-247.

Seidler, P., Hansen, M. B. & Christiansen, O. (2008). Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level. Journal of Chemical Physics, 128, 154113.

Dippel, A. C., Jensen, K. M. Ø., Tyrsted, C., Bremholm, M., Bøjesen, E. D., Saha, D., Birgisson, S., Christensen, M., Billinge, S. J. L. & Iversen, B. B. (2016). Towards atomistic understanding of polymorphism in the solvothermal synthesis of ZrO₂ nanoparticles. Acta Crystallographica Section A: Foundations and Advances, 72(6), 645-650. https://doi.org/10.1107/S2053273316012675

Zubarev, R. A., Haselmann, K. F., Budnik, B., Kjeldsen, F. & Jensen, F. (2002). Towards an understanding of the mechanism of electron-capture dissociation: A historical perspective and modern ideas. European Journal of Mass Spectrometry, 8(5), 337-349. https://doi.org/10.1255/ejms.517

Ozer, B., Karlsen, M. A., Thatcher, Z., Lan, L., McMahon, B., Strickland, P. R., Westrip, S. P., Sang, K. S., Billing, D. G., Ravnsbaek, D. B. & Billinge, S. J. L. (2022). Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern. Acta Crystallographica Section A: Foundations and Advances, A78(Part 5), 386-394. https://doi.org/10.1107/S2053273322007483

Jakubauskas, D., Jansen, M., Lyngsø, J., Cheng, Y., Pedersen, J. S. & Cárdenas, M. (2021). Toward reliable low-density lipoprotein ultrastructure prediction in clinical conditions: A small-angle X-ray scattering study on individuals with normal and high triglyceride serum levels. Nanomedicine: Nanotechnology, Biology, and Medicine, 31, Article 102318. https://doi.org/10.1016/j.nano.2020.102318

Sharma, J., Chhabra, R., Andersen, C. S., Gothelf, K. V., Yan, H. & Liu, Y. (2008). Toward Reliable Gold Nanoparticle Patterning On Self-Assembled DNA Nanoscaffold. Journal of the American Chemical Society, 130, 7820-7821.

Engsvang, M., Kubečka, J. & Elm, J. (2023). Toward Modeling the Growth of Large Atmospheric Sulfuric Acid-Ammonia Clusters. ACS Omega, 8(38), 34597-34609. https://doi.org/10.1021/acsomega.3c03521

Stern, S., Holmegaard, L., Filsinger, F., Rouzée, A., Rudenko, A., Johnsson, P., Martin, A. V., Barty, A., Bostedt, C., Bozek, J. D., Coffee, R. N., Epp, S., Erk, B., Foucar, L., Hartmann, R., Kimmel, N., Kühnel, K.-U., Maurer, J., Messerschmidt, M. ... Küpper, J. (2014). Toward atomic resolution diffractive imaging of isolated molecules with x-ray free-electron lasers. Faraday Discussions, 171, 393-418. https://doi.org/10.1039/C4FD00028E

Gausas, L., Jackstell, R., Skrydstrup, T. & Beller, M. (2022). Toward a Practical Catalyst for Convenient Deaminative Hydrogenation of Amides under Mild Conditions. ACS Sustainable Chemistry and Engineering, 10(48), 16046-16054. https://doi.org/10.1021/acssuschemeng.2c05802

Andersen, O. J., Grouleff, J., Needham, P., Walker, R. C. & Jensen, F. (2015). Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(46), 14594-14603. https://doi.org/10.1021/acs.jpcb.5b07816

Elm, J. (2021). Toward a Holistic Understanding of the Formation and Growth of Atmospheric Molecular Clusters: A Quantum Machine Learning Perspective. The Journal of Physical Chemistry A, 125(4), 895-902. https://doi.org/10.1021/acs.jpca.0c09762

Klinting, E. L., Christiansen, O. & König, C. (2020). Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide. The Journal of Physical Chemistry A, 124(13), 2616-2627. https://doi.org/10.1021/acs.jpca.9b11915

Hauser, N., Imhof, M. A., Eichenberger, S. S., Kündig, T. & Carreira, E. M. (2022). Total Synthesis of Shearinines D and G: A Convergent Approach to Indole Diterpenoids. Angewandte Chemie - International Edition, 61(3), Article e202112838. https://doi.org/10.1002/anie.202112838

Yao, S.-L., Johannsen, M. & Jørgensen, K. A. (1998). Total Synthesis of (R)-Dihydroactinidiolide and (R)-Actinidiolide using Asymmetric Catalytic Hetero-Diels-Alder Methodology. J. Org. Chem., 63, 118.

Poulsen, T. B. (2021). Total Synthesis of Natural Products Containing Enamine or Enol Ether Derivatives. Accounts of Chemical Research, 54(8), 1830-1842. https://doi.org/10.1021/acs.accounts.0c00851

Tsakos, M., Clement, L. L., Schaffert, E. S., Olsen, F. N., Rupiani, S., Djurhuus, R., Yu, W., Jacobsen, K. M., Villadsen, N. L. & Poulsen, T. B. (2016). Total synthesis and biological evaluation of rakicidin A and discovery of a simplified bioactive analogue. Angewandte Chemie International Edition, 55(3), 1030-1035. https://doi.org/10.1002/anie.201509926

Poulsen, T. (2015). Total syntheses of rakicidin A and BE-43547A1. Planta Medica, 81(11), Article IL8. https://doi.org/10.1055/s-0035-1556105

Paulsen, T. T., Kiib, A. E., Wørmer, G. J., Hacker, S. M. & Poulsen, T. B. (2025). Total syntheses of cyclohelminthol I-IV reveal a new cysteine-selective covalent reactive group. Chemical Science, 16(9), 3916-3927. https://doi.org/10.1039/d4sc08667h

Dnestryan, A. I., Tolstikhin, O. I., Jensen, F. & Madsen, L. B. (2019). Torsional effects in strong-field ionization of molecules. Physical Review Research , 1(2), Article 023018. https://doi.org/10.1103/PhysRevResearch.1.023018

Kryger, M. B. L., Pedersen, S. L., Wohl, B. M. & Zelikin, A. N. (2016). Tools of gene transfer applied to the intracellular delivery of non-nucleic acid polyanionic drugs. Chemical Communications, 52(5), 889-891. https://doi.org/10.1039/c5cc08011h

Nguyen, T. J. D., Manuguerra, I., Kumar, V. & Gothelf, K. V. (2019). Toehold-Mediated Strand Displacement in a Triplex Forming Nucleic Acid Clamp for Reversible Regulation of Polymerase Activity and Protein Expression. Chemistry - A European Journal, 25(53), 12303-12307. https://doi.org/10.1002/chem.201903496

Drits, V. A., Lindgreen, H., Sakharov, B. A., Jakobsen, H. J., Salyn, A. L. & Dainyak, L. G. (2002). Tobelitization of smectite during oil generation in oil-source shales. Application to North Sea illite-tobelite-smectite-vermiculite. Clays and Clay Minerals, 50, 82-98.

Nygaard, I., Mortensen, K. E., Hedegaard, J., Conley, L., Bendixen, C., Sveinbjørnsson, B. & Revhaug, A. (2015). Tissue Remodelling following Resection of Porcine Liver. BioMed Research International, Article PMID: 26240819. https://doi.org/10.1155%2F2015%2F248920

Sondergaard, M., Shen, Y., Mamakhel, M. A. H., Marinaro, M., Wohlfahrt-Mehrens, M., Wonsyld, K., Dahl, S. & Iversen, B. B. (2015). TiO₂ Nanoparticles for Li-Ion Battery Anodes: Mitigation of Growth and Irreversible Capacity Using LiOH and NaOH. Chemistry of Materials, 27(1), 119-126. https://doi.org/10.1021/cm503479h

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

Britz, D. (1998). Time shift artifacts and start-up protocols with the BDF method in electrochemical digital simulation. Computers and Chemistry, 22, 237-243.

Keidel, R., Ghavami, A., Lugo, D. M., Lotze, G., Virtanen, O., Beumers, P., Pedersen, J. S., Bardow, A., Winkler, R. G. & Richtering, W. (2018). Time-resolved structural evolution during the collapse of responsive hydrogels: The microgel-to-particle transition. Science Advances, 4(4), Article eaao7086. https://doi.org/10.1126/sciadv.aao7086

Hatz, S., Poulsen, L. & Ogilby, P. R. (2008). Time-Resolved Singlet Oxygen Phosphorescence Measurements from Photosensitized Experiments in Single Cells: The Effects of Oxygen Diffusion and Oxygen Concentration. Photochemistry and Photobiology, 84, 1284-1290.

Ogilby, P. R., Andersen, L. K., Dam, N., Frederiksen, P. K., Jørgensen, M. & Poulsen, L. (2001). Time-Resolved Singlet Oxygen Microscopes: Monitoring a Key Degradation Intermediate with Spatial Resolution. Polymer Preprints, 42, 407-408.

Hansen, J. L., Stapelfeldt, H., Dimitrovski, D., Abu-Samha, M., Martiny, C. P. J. & Madsen, L. B. (2011). Time-Resolved Photoelectron Angular Distributions from Strong-Field Ionization of Rotating Naphthalene Molecules. Physical Review Letters, 106(7), 073001. https://doi.org/10.1103/PhysRevLett.106.073001

Bremholm, M., Felicissimo, M. & Iversen, B. B. (2009). Time-Resolved In Situ Synchrotron X-ray Study and Large-Scale Production of Magnetite Nanoparticles in Supercritical Water. Angewandte Chemie International Edition, 48, 4788-4791.

Riello, P., Mattiazzi, M., Pedersen, J. S. & Benedetti, A. (2008). Time-resolved in situ small-angle X-ray scattering study of silica particle formation in nonionic water-in-oil microemulsions. Langmuir, 24, 5225-5228.

Roelsgaard, M., Dippel, A.-C., Borup, K., Nielsen, I. G., Broge, N. L. N., Röh, J. T., Gutowski, O. & Iversen, B. B. (2019). Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering. IUCrJ, 6(2), 299-304. https://doi.org/10.1107/S2052252519001192

Andersen, L. K. & Ogilby, P. R. (2001). Time-Resolved Detection of Singlet Oxygen in a Transmission Microscope. Photochemistry and Photobiology, 73, 489-492.

Jyde, N. K., Kristensen, H. H., Kranabetter, L., Christensen, J. K., Hansen, E., Carlsen, M. B. & Stapelfeldt, H. (2024). Time-resolved Coulomb explosion imaging of vibrational wave packets in alkali dimers on helium nanodroplets. The Journal of Chemical Physics, 161(22), Article 224301. https://doi.org/10.1063/5.0239196

Pedersen, B. L., Birkedal, H., Nishibori, E., Sakata, M. & Iversen, B. B. (2006). Time Induced Changes in Phase Transition Behavior and Stability of Zn₄Sb₃. In R. Ellingson (Ed.), Materials and Basic Research Needs for Solar Energy Conversion (Vol. 945E, pp. 0945-FF07-05). Mater. Res. Soc. Symp. Proc..

Madsen, N. K. K., Hansen, M. B., Christiansen, O. & Zoccante, A. (2020). Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets. Journal of Chemical Physics, 153(17), Article 174108. https://doi.org/10.1063/5.0024428

Højlund, M. G., Zoccante, A., Jensen, A. B. & Christiansen, O. (2025). Time-Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions. Wiley Interdisciplinary Reviews: Computational Molecular Science, 15(1), Article e70001. https://doi.org/10.1002/wcms.70001

Hansen, M. B., Madsen, N. K., Zoccante, A. & Christiansen, O. (2019). Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level. The Journal of Chemical Physics, 151(15), Article 154116. https://doi.org/10.1063/1.5117207

Højlund, M. G., Zoccante, A. & Christiansen, O. (2024). Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem. The Journal of Chemical Physics, 160(2), Article 024105. https://doi.org/10.1063/5.0186000

Kvaal, S., Fredheim, H. R., Højlund, M. G. & Pedersen, T. B. (2025). Time-dependent Bivariational Principle: Theoretical Foundation for Real-Time Propagation Methods of Coupled-Cluster Type. Journal of Physical Chemistry A, 129(15), 3508-3521. https://doi.org/10.1021/acs.jpca.4c07417

Graae, K. V., Li, X., Sørensen, D. R., Ayerbe, E., Boyano, I., Sheptyakov, D., Jørgensen, M. R. V. & Norby, P. (2023). Time and space resolved operando synchrotron X-ray and Neutron diffraction study of NMC811/Si–Gr 5 Ah pouch cells. Journal of Power Sources, 570, Article 232993. https://doi.org/10.1016/j.jpowsour.2023.232993

Jorgensen, J. E., Filinchuk, Y. & Dmitriev, V. (2017). Tilting of semi-rigid GaF₆ octahedra in GaF₃ at high pressures. Powder Diffraction, 32(S1), S69-S73. https://doi.org/10.1017/S0885715616000701

Scheer, M., Bilodeau, R. C., Thøgersen, J. & Haugen, H. K. (1998). Threshold photodetachment of Al^-: Electron affinity and fine structure. Physical Review A, 57(3), R1493-R1496. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000694818&partnerID=40&md5=471c3d795c2ab5ef98df03f3e93e7052

Displaying results 251 to 300 out of 5054

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Department of Chemistry