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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Hansen, B. K., Larsen, C. K., Nielsen, J. T., Svenningsen, E. B., Van, L. B., Jacobsen, K. M., Bjerring, M., Flygaard, R. K., Jenner, L. B., Nejsum, L. N., Brodersen, D. E., Mulder, F. A. A., Tørring, T. & Poulsen, T. B. (2020). Structure and Function of the Bacterial Protein Toxin Phenomycin. Structure, 28(5), 528-539.e9. https://doi.org/10.1016/j.str.2020.03.003

Triki, H., Nagy, B., Overgaard, J., Jensen, F. & Kamoun, S. (2020). Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex. Structural Chemistry, 31(1), 103-114. https://doi.org/10.1007/s11224-019-01380-3

Pedersen, J. N., Frislev, H. K. S., Pedersen, J. S. & Otzen, D. (2020). Structures and mechanisms of formation of liprotides. Biochimica et Biophysica Acta - Proteins and Proteomics, 1868(11), Article 140505. https://doi.org/10.1016/j.bbapap.2020.140505

Voronin, K. V., Ermolaev, G. A., Stebunov, Y. V., Arsenin, A. V., Bylinkin, A. N., Jensen, B. B. E., Jørgensen, B. & Volkov, V. S. (2020). Substrate effects in graphene field-effect transistor photodetectors. Journal of Physics: Conference Series, 1461, Article 012188. https://doi.org/10.1088/1742-6596/1461/1/012188

Pal, S., Sommerfeldt, A., Davidsen, M. B., Hinge, M., Pedersen, S. U. & Daasbjerg, K. (2020). Synthesis and Closed-Loop Recycling of Self-Immolative Poly(dithiothreitol). Macromolecules, 53(12), 4685-4691. https://doi.org/10.1021/acs.macromol.0c00861

Menon, P. K., Krishnaraj, K. U., Anabha, E. R., Devaky, K. S. & Thomas, S. P. (2020). Synthesis, crystal structure and electron density analysis of a sulfanyl 2-pyridone analogue: Tautomeric preference and conformation locking by S···O chalcogen bonding. Journal of Molecular Structure, 1222, Article 128798. https://doi.org/10.1016/j.molstruc.2020.128798

Grinderslev, J. B., Amdisen, M. B. & Jensen, T. R. (2020). Synthesis, crystal structures and thermal properties of ammine barium borohydrides. Inorganics, 8(10), Article 57. https://doi.org/10.3390/inorganics8100057

Berdiyeva, P., Karabanova, A., Grinderslev, J. B., Johnsen, R. E., Blanchard, D., Hauback, B. C. & Deledda, S. (2020). Synthesis, structure and NH₃ sorption properties of mixed Mg_1-xMn_x(NH₃)₆Cl₂ ammines. Energies, 13(11), Article 2746. https://doi.org/10.3390/en13112746

Madsen, N. K., Hansen, M. B., Worth, G. A. & Christiansen, O. (2020). Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: the MCTDH[n] hierarchy. Journal of Chemical Physics, 152(8), Article 084101. https://doi.org/10.1063/1.5142459

Hyttinen, N., Heshmatnezhad, R., Elm, J., Kurtén, T. & Prisle, N. L. (2020). Technical note: Estimating aqueous solubilities and activity coefficients of mono- And α,ω-dicarboxylic acids using COSMOtherm. Atmospheric Chemistry and Physics, 20(21), 13131-13143. https://doi.org/10.5194/acp-20-13131-2020

Holm, K. A. U., Roth, N., Zeuthen, C. M., Tolborg, K., Feidenhans'l, A. A. & Iversen, B. B. (2020). Temperature dependence of dynamic dipole formation in PbTe. Physical Review B, 102(2), Article 024112. https://doi.org/10.1103/PhysRevB.102.024112

Ruckhofer, A., Campi, D., Bremholm, M., Hofmann, P., Benedek, G., Bernasconi, M., Ernst, W. E. & Tamtögl, A. (2020). Terahertz surface modes and electron-phonon coupling on Bi₂Se₃(111). Physical Review Research , 2(2), Article 023186. https://doi.org/10.1103/PhysRevResearch.2.023186

Kristensen, K., N. Jensen, L., L. J. Quéléver, L., Christiansen, S., Rosati, B., Elm, J., Teiwes, R., B. Pedersen, H., Glasius, M., Ehn, M. & Bilde, M. (2020). The Aarhus Chamber Campaign on Highly Oxygenated Organic Molecules and Aerosols (ACCHA): Particle formation, organic acids, and dimer esters from α-pinene ozonolysis at different temperatures. Atmospheric Chemistry and Physics, 20(21), 12549-12567. https://doi.org/10.5194/acp-20-12549-2020

Grabowsky, S., Genoni, A., Thomas, S. P. & Jayatilaka, D. (2020). The advent of quantum crystallography: Form and structure factors from quantum mechanics for advanced structure refinement and wavefunction fitting. In 21st Century Challenges in Chemical Crystallography II (pp. 65-144). Springer. https://doi.org/10.1007/430_2020_62

Ickes, L., Porter, G. C. E., Wagner, R., Adams, M. P., Bierbauer, S., Bertram, A. K., Bilde, M., Christiansen, S., Ekman, A. M. L., Gorokhova, E., Höhler, K., Kiselev, A. A., Leck, C., Möhler, O., Murray, B. J., Schiebel, T., Ullrich, R. & Salter, M. E. (2020). The ice-nucleating activity of Arctic sea surface microlayer samples and marine algal cultures. Atmospheric Chemistry and Physics, 20(18), 11089-11117. Article 11089. https://doi.org/10.5194/acp-20-11089-2020

Andersen, K. H., Argyriou, D. N., Jackson, A. J., Houston, J., Henry, P. F., Deen, P. P., Toft-Petersen, R., Beran, P., Strobl, M., Arnold, T., Wacklin-Knecht, H., Tsapatsaris, N., Oksanen, E., Woracek, R., Schweika, W., Mannix, D., Hiess, A., Kennedy, S., Kirstein, O. ... Schreyer, A. (2020). The instrument suite of the European Spallation Source. Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 957, Article 163402. https://doi.org/10.1016/j.nima.2020.163402

Yan, Y., Dononelli, W., Jørgensen, M., Grinderslev, J. B., Lee, Y. S., Cho, Y. W., Černý, R., Hammer, B. & Jensen, T. R. (2020). The mechanism of Mg²⁺ conduction in ammine magnesium borohydride promoted by a neutral molecule. Physical Chemistry Chemical Physics, 22(17), 9204-9209. https://doi.org/10.1039/d0cp00158a

Madsen, M. M., Jensen, F. & Thøgersen, J. (2020). The primary photo-dissociation dynamics of amino acids in aqueous solution: Breaking the C_α-bond. Physical Chemistry Chemical Physics, 22(4), 2307-2318. https://doi.org/10.1039/c9cp05836b

Tundo, G. R., Sbardella, D., Santoro, A. M., Coletta, A., Oddone, F., Grasso, G., Milardi, D., Lacal, P. M., Marini, S., Purrello, R., Graziani, G. & Coletta, M. (2020). The proteasome as a druggable target with multiple therapeutic potentialities: Cutting and non-cutting edges. Pharmacology and Therapeutics, 213, Article 107579. https://doi.org/10.1016/j.pharmthera.2020.107579

Pedersen, H. B., Elm, J., Frederiksen, C. H., Jessen, S. P. S., Teiwes, R. & Bilde, M. (2020). The reaction of isotope-substituted hydrated iodide I(H ¹⁸₂O)− with ozone: the reactive influence of the solvent water molecul. Physical Chemistry Chemical Physics, 22(34), 19080-19088. https://doi.org/10.1039/d0cp03219k

Hyttinen, N., Elm, J., Malila, J., Calderón, S. M. & Prisle, N. L. (2020). Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm. Atmospheric Chemistry and Physics, 20(9), 5679-5696. https://doi.org/10.5194/acp-20-5679-2020

Carmona, F. J., Dal Sasso, G., Bertolotti, F., Ramírez-Rodríguez, G. B., Delgado-López, J. M., Pedersen, J. S., Masciocchi, N. & Guagliardi, A. (2020). The role of nanoparticle structure and morphology in the dissolution kinetics and nutrient release of nitrate-doped calcium phosphate nanofertilizers. Scientific Reports, 10(1), Article 12396. https://doi.org/10.1038/s41598-020-69279-2

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

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

Keshavarz, M., Debroye, E., Ottesen, M., Martin, C., Zhang, H., Fron, E., Küchler, R., Steele, J. A., Bremholm, M., Van de Vondel, J., Wang, H. I., Bonn, M., Roeffaers, M. B. J., Wiedmann, S. & Hofkens, J. (2020). Tuning the Structural and Optoelectronic Properties of Cs₂AgBiBr₆ Double-Perovskite Single Crystals through Alkali-Metal Substitution. Advanced Materials, 32(40), Article 2001878. https://doi.org/10.1002/adma.202001878

Balasubramani, S. G., Chen, G. P., Coriani, S., Diedenhofen, M., Frank, M. S., Franzke, Y. J., Furche, F., Grotjahn, R., Harding, M. E., Hättig, C., Hellweg, A., Helmich-Paris, B., Holzer, C., Huniar, U., Kaupp, M., Marefat Khah, A., Karbalaei Khani, S., Müller, T., Mack, F. ... Yu, J. M. (2020). TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. The Journal of Chemical Physics, 152(18), Article 184107 . https://doi.org/10.1063/5.0004635

Guo, Y., Nuermaimaiti, A., Kjeldsen, N. D., Gothelf, K. V. & Linderoth, T. R. (2020). Two-Dimensional Coordination Networks from Cyclic Dipeptides. Journal of the American Chemical Society, 142(47), 19814-19818. https://doi.org/10.1021/jacs.0c08700

Uhd, J., Miotke, L., Ji, H. P., Dunaeva, M., Pruijn, G. J. M., Jørgensen, C. D., Kristoffersen, E. L., Birkedal, V., Yde, C. W., Nielsen, F. C., Hansen, J. & Astakhova, K. (2020). Ultra-fast detection and quantification of nucleic acids by amplification-free fluorescence assay. Analyst, 145(17), 5836-5844. https://doi.org/10.1039/d0an00676a

Chen, C. H., Melo, M. CR., Berglund, N., Khan, A., de la Fuente, C., Ulmschneider, J. P. & Ulmschneider, M. B. (2020). Understanding and modelling the interactions of peptides with membranes: from partitioning to self-assembly. Current Opinion in Structural Biology, 61, 160-166. https://doi.org/10.1016/j.sbi.2019.12.021

Jørgensen, M., Shea, P. T., Tomich, A. E., Varley, J. B., Bercx, M., Lovera, S., Cerný, R., Zhou, W., Udovic, T. J., Lavallo, V., Jensen, T. R., Wood, B. C. & Stavila, V. (2020). Understanding Superionic Conductivity in Lithium and Sodium Salts of Weakly Coordinating Closo-Hexahalocarbaborate Anions. Chemistry of Materials, 32(4), 1475-1487. https://doi.org/10.1021/acs.chemmater.9b04383

Chen, X., Hu, X. M., Daasbjerg, K. & Ahlquist, M. S. G. (2020). Understanding the Enhanced Catalytic CO₂ Reduction upon Adhering Cobalt Porphyrin to Carbon Nanotubes and the Inverse Loading Effect. Organometallics, 39(9), 1634-1641. https://doi.org/10.1021/acs.organomet.9b00726

Rasmussen, H. Ø., Enghild, J. J., Otzen, D. E. & Pedersen, J. S. (2020). Unfolding and partial refolding of a cellulase from the SDS-denatured state: From β-sheet to α-helix and back. B B A - General Subjects, 1864(1), 129434 1-12. Article 129434. https://doi.org/10.1016/j.bbagen.2019.129434

Zelikin, A. N. (2020). Unique enzymatic repertoire reveals the tumour. Nature Chemistry, 12, 11-12. https://doi.org/10.1038/s41557-019-0400-0

Chaturvedi, S., Shyam, P., Shirolkar, M. M., Krishna S, S., Sinha, B., Caliebe, W., Kalinko, A., Srinivasan, G. & Ogale, S. (2020). Unusual magnetic ordering transitions in nanoscale biphasic LuFeO₃: The role of the ortho-hexa phase ratio and the local structure. Journal of Materials Chemistry C, 8(47), 17000-17008. https://doi.org/10.1039/d0tc02991b

Wittig, N. K., Christensen, T. E. K., Grünewald, T. A. & Birkedal, H. (2020). Vase-like β-Polymorph Guanine Crystal Aggregates Formed at the Air-Water Interface. ACS Materials Letters, 2(5), 446-452. https://doi.org/10.1021/acsmaterialslett.9b00447

Juhl, D. W., Tosner, Z. & Vosegaard, T. (2020). Versatile NMR simulations using SIMPSON. Annual Reports on N M R Spectroscopy, 100(Chapter One), 1-59. https://doi.org/10.1016/bs.arnmr.2019.12.001

Klinting, E. L., Lauvergnat, D. & Christiansen, O. (2020). Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. Journal of Chemical Theory and Computation, 16(7), 4505-4520. https://doi.org/10.1021/acs.jctc.0c00261

Moitra, T., Madsen, D., Christiansen, O. & Coriani, S. (2020). Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. The Journal of Chemical Physics, 153(23), Article 234111. https://doi.org/10.1063/5.0030202

Hadjadj, R., Csizmadia, I. G., Mizsey, P., Jensen, S. K., Viskolcz, B. & Fiser, B. (2020). Water enhanced mechanism for CO₂ – Methanol conversion. Chemical Physics Letters, 746, Article 137298. https://doi.org/10.1016/j.cplett.2020.137298

Buchachenko, A. A. & Artiukhin, D. (2020). Weak bonding of the hydrogen molecule by the S-state lanthanide ions Eu+, Yb+ and Lu+ from ab initio calculations. Chemical Physics Letters, 756, Article 137812. https://doi.org/10.1016/j.cplett.2020.137812

Saha, D., Bøjesen, E. D., Mamakhel, A. H. & Iversen, B. B. (2020). Why Does Bi₂WO₆Visible-Light Photocatalyst Always Form as Nanoplatelets? Inorganic Chemistry, 59(13), 9364-9373. https://doi.org/10.1021/acs.inorgchem.0c01249

Kierspel, T., Morgan, A., Wiese, J., Mullins, T., Aquila, A., Barty, A., Bean, R., Boll, R., Boutet, S., Bucksbaum, P., Chapman, H. N., Christensen, L., Fry, A., Hunter, M., Koglin, J. E., Liang, M., Mariani, V., Natan, A., Robinson, J. ... Küpper, J. (2020). X-ray diffractive imaging of controlled gas-phase molecules: Toward imaging of dynamics in the molecular frame. Journal of Chemical Physics, 152(8), Article 084307. https://doi.org/10.1063/1.5133963

Mortazavinatanzi, S., Mirhosseini, M., Song, L., Brummerstedt Iversen, B., Rosendahl, L. & Rezania, A. (2020). Zinc antimonide thin film based flexible thermoelectric module. Materials Letters, 280, Article 128582. https://doi.org/10.1016/j.matlet.2020.128582

Yang, T., Fruergaard, A. S., Winther, A. K., Zelikin, A. N. & Chandrawati, R. (2020). Zinc Oxide Particles Catalytically Generate Nitric Oxide from Endogenous and Exogenous Prodrugs. Small, 16(27), Article 1906744. https://doi.org/10.1002/smll.201906744

Larsen, F. K., Hasen Mamakhel, A., Overgaard, J., Jørgensen, J. E., Kato, K. & Brummerstedt Iversen, B. (2019). Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH 4 SCN. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75, 621-633. https://doi.org/10.1107/S2052520619005791

Donslund, A. S., Neumann, K. T., Corneliussen, N. P., Grove, E. K., Herbstritt, D., Daasbjerg, K. & Skrydstrup, T. (2019). Access to β-Ketonitriles through Nickel-Catalyzed Carbonylative Coupling of α-Bromonitriles with Alkylzinc Reagents. Chemistry - A European Journal, 25(42), 9856-9860. https://doi.org/10.1002/chem.201902206

B. Jensen, U., Mohammad-Beigi, H., Shipovskov, S., Sutherland, D. S. & Ferapontova, E. (2019). Activation of Cellobiose Dehydrogenase Bioelectrocatalysis by Carbon Nanoparticles. ChemElectroChem, 6(19), 5032-5040. https://doi.org/10.1002/celc.201901066

Wormer, G. J., Hansen, B. K., Palmfeldt, J. & Poulsen, T. B. (2019). A Cyclopropene Electrophile that Targets Glutathione S-Transferase Omega-1 in Cells. Angewandte Chemie International Edition, 58(34), 11918-11922. https://doi.org/10.1002/anie.201907520

Skovsgaard, M. B., Jeppesen, T. E., Mortensen, M. R., Nielsen, C. H., Madsen, J., Kjaer, A. & Gothelf, K. V. (2019). Affinity-Guided Conjugation to Antibodies for Use in Positron Emission Tomography. Bioconjugate Chemistry, 30(3), 881-887. https://doi.org/10.1021/acs.bioconjchem.9b00013

Ahlburg, J. V., Canevet, E. & Christensen, M. (2019). Air-heated solid-gas reaction setup for in situ neutron powder diffraction. Journal of Applied Crystallography, 52(4), 761-768. https://doi.org/10.1107/S1600576719008161

Displaying results 1451 to 1500 out of 5898

Revised 08.05.2026

Department of Chemistry