Publikationer

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Publikationer fra Institut for Kemi

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Rasmussen, B. B., Nguyen, Q. T., Kristensen, K., Nielsen, L. S. & Bilde, M. (2017). What controls volatility of sea spray aerosol? Results from laboratory studies using artificial and real seawater samples. Journal of Aerosol Science, 107, 134-141. https://doi.org/10.1016/j.jaerosci.2017.02.002

Linnemann, C. J., Ehrenreich-Petersen, E., Ceresoli, D., Fedotenko, T., Kantor, I., Jørgensen, M. R. V. & Bremholm, M. (2024). Weyl semimetallic phase in high pressure CrSb₂ and structural compression studies of its high pressure polymorphs. Journal of Alloys and Compounds, 1003, Artikel 175457. https://doi.org/10.1016/j.jallcom.2024.175457

Okhrimenko, D. V., Budi, A., Ceccato, M., Johansson, D. B., Lybye, D., Bechgaard, K. & Stipp, S. L. S. (2021). Wettability and hydrolytic stability of 3-aminopropylsilane coupling agent and phenol-urea-formaldehyde binder on silicate surfaces and fibers. Polymer Degradation and Stability, 183, Artikel 109431. https://doi.org/10.1016/j.polymdegradstab.2020.109431

Su, R., Forde, M., He, Q., Shen, Y., Wang, X., Dimitratos, N., Wendt, S., Huang, Y., Iversen, B. B., Kiely, C., Besenbacher, F. & Hutchings, G. (2014). Well-controlled metal co-catalysts synthesised by chemical vapour impregnation for photocatalytic hydrogen production and water purification. Dalton Transactions , 43(40), 14976-14982. https://doi.org/10.1039/C4DT01309C

Britz, D. & Luft, H. (1973). Weißblechkorrosion in nitrathaltigen Medien: Die Rolle des Nitrits. Werkstoffe und Korrosion, 24, 296-301.

Otzen, D. & Nielsen, P. H. (2007). We find them here, we find them there: Functional bacterial amyloid. Cellular and Molecular Life Sciences, 65, 910-927.

Hansen, M. N., Zhang, A. M., Rangnekar, A., Bompiani, K. M., Carter, J. D., Gothelf, K. V. & LaBean, T. H. (2010). Weave Tile Architecture Construction Strategy for DNA Nanotechnology. Journal of the American Chemical Society, 132, 14481-14486.

Howard, D. L., Jørgensen, P. & Kjaergaard, H. G. (2005). Weak Intramolecular Interactions in Ethylene Glycol Identified by Vapor Phase OH-Stretching Overtone Spectroscopy. Journal of the American Chemical Society, 127, 17096-17103.

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, Artikel 137812. https://doi.org/10.1016/j.cplett.2020.137812

Grønbech, T. B. E., Kasai, H., Zhang, J., Nishibori, E. & Iversen, B. B. (2024). Weak Bonding and Anharmonicity in Thermoelectric ZnSb. Advanced Functional Materials, 34(33), Artikel 2401703. https://doi.org/10.1002/adfm.202401703

Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2004). Wave Function-Based Quantum Chemistry. I P. Bultinck, H. de Winter, W. Langenaeker & J. P. Tollenaere (red.), Computational Medicinal Chemistry for Drug Discovery (s. 57-88). Marcel Decker Inc.

Nielsen, L. S., Šantl-Temkiv, T., Palomeque Sánchez, M., Massling, A., Ward, J. C., Jensen, P. B., Boesen, T., Petters, M., Finster, K., Bilde, M. & Rosati, B. (2024). Water Uptake of Airborne Cells of P. syringae Measured with a Hygroscopicity Tandem Differential Mobility Analyzer. Environmental Science & Technology, 58(43), 19211-19221. https://doi.org/10.1021/acs.est.4c01817

Sørensen, S. S., Christensen, A. K. R., Bouros-Bandrabur, E. A., Andersen, E. S., Christiansen, H. F., Lang, S., Cao, F., Jalaludeen, M. F. U., Christensen, J. F. S., Winters, W. M. W., Andersen, B. P., Nielsen, A. B., Nielsen, N. C., Bomholdt Ravnsbæk, D., Kristensen, P. K., Yue, Y. & Smedskjær, M. M. (2024). Water Promotes Melting of a Metal-Organic Framework. Chemistry of Materials, 36(6), 2756-2766. https://doi.org/10.1021/acs.chemmater.3c02873

Paulsen, E. S., Villadsen, J., Tenori, E., Liu, H., Bonde, D. F., Lie, M. A., Bublitz, M., Olesen, C., Autzen, H. E., Dach, I., Sehgal, P., Nissen, P., Møller, J. V., Schiøtt, B. & Christensen, SB. (2013). Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. Journal of Medicinal Chemistry, 56(9), 3609-3619. https://doi.org/10.1021/jm4001083

Johny, M., Schouder, C. A., Al-Refaie, A., He, L., Wiese, J., Stapelfeldt, H., Trippel, S. & Küpper, J. (2024). Water is a radiation protection agent for ionised pyrrole. Physical Chemistry Chemical Physics, 26(17), 13118-13130. https://doi.org/10.1039/d3cp03471b

Shipovskov, S., Oliveira, C. L. P., Hoffmann, S. V., Schauser, L., Sutherland, D., Besenbacher, F. & Pedersen, J. S. (2012). Water-in-Oil Micro-Emulsion Enhances the Secondary Structure of a Protein by Confinement. ChemPhysChem, 13(13), 3179-3184. https://doi.org/10.1002/cphc.201200295

Jensen, T. R., Jensen, M. Ø., Reitzel, N., Balashev, K., Peters, G. H., Kjaer, K. & Bjørnholm, T. (2003). Water in Contact with Extended Hydrophobic Surfaces: Direct Evidence of Weak Dewetting. Physical Review Letters, 90, 861011-861014.

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, Artikel 137298. https://doi.org/10.1016/j.cplett.2020.137298

Ecco, L. G., Fedel, M., Deflorian, F., Becker, J., Iversen, B. B. & Mamakhel, M. A. H. (2016). Waterborne acrylic paint system based on nanoceria for corrosion protection of steel. Progress in Organic Coatings, 96, 19-25. https://doi.org/10.1016/j.porgcoat.2016.02.010

Tyrsted, C., Pauw, B., Jensen, K. M. Ø., Becker-Christensen, J., Christensen, M. & Iversen, B. B. (2012). Watching Nanoparticles Form: An In Situ (Small-/Wide-Angle X-ray Scattering/Total Scattering) Study of the Growth of Yttria-Stabilised Zirconia in Supercritical Fluids. Chemistry - A European Journal, 18(18), 5759-5766. https://doi.org/10.1002/chem.201102826

Manrho, M., Krishnaswamy, S. R., Kriete, B., Patmanidis, I., de Vries, A. H., Marrink, S. J., Jansen, T. L. C., Knoester, J. & Pshenichnikov, M. S. (2023). Watching Molecular Nanotubes Self-Assemble in Real Time. Journal of the American Chemical Society, 145(41), 22494–22503. https://doi.org/10.1021/jacs.3c07103

Nguyen, Q., Butcher, A. C., King, S. M. & Bilde, M. (2014). Volatility: Probing the organic fraction of nascent sea spray aerosol. I M. Kulmara, M. Boy & J. Kontkanen (red.), Proceedings of Nordic Center of Excellence in 'Cryosphere-Atmosphere Interactions in a Changing Arctic Climate': Annual Meeting 2014 (s. 75-77). Finnish Association for Aerosol Research. http://www.atm.helsinki.fi/FAAR/reportseries/rs-155.pdf

Yli-Juuti, T., Zardini, A. A., Eriksson, A. C., Hansen, A. M. K., Pagels, J. H., Swietlicki, E., Svenningsson, B., Glasius, M., Worsnop, D., Riipinen, I. & Bilde, M. (2013). Volatility of Organic Aerosol: Evaporation of Ammonium Sulfate/Succinic Acid Aqueous Solution Droplets. Environmental Science & Technology, 47(21), 12123-12130. https://doi.org/10.1021/es401233c

Andersen, D. G., Jakobsen, J. H., Nielsen, M. H., Chatterjee, S., Michel, D., Münch, J., Gross, R. & Zelikin, A. N. (2026). Volatile Relay Biosensing and Mobile Phone Imaging for Detection of Influenza Virus. Advanced Functional Materials, Artikel e77426. Advance online publication. https://doi.org/10.1002/adfm.77426

Green, A. E., Chen, K., Bhattacharyya, S., Allum, F., Usenko, S., Ashfold, M. N. R., Baumann, T. M., Borne, K. D., Brouard, M., Burt, M., Curchod, B. F. E., Erk, B., Forbes, R. J. G., Ibele, L. M., Ingle, R. A., Van Sa Lam, H., Li, X., Lin, K., Mazza, T. ... Rolles, D. (2025). Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging. Journal of the American Chemical Society, 147(41), 37133-37143. https://doi.org/10.1021/jacs.5c08730

Filsø, M. Ø., Turner, M. J., Gibbs, G. V., Adams, S., Spackman, M. A. & Iversen, B. B. (2013). Visualizing lithium-ion migration pathways in battery materials. Chemistry - A European Journal, 19(46), 15535-15544. https://doi.org/10.1002/chem.201301504

Sherin, P. S., Vysniauskas, A., Lopez-Duarte, I., Ogilby, P. R. & Kuimova, M. K. (2021). Visualising UV-A Light-Induced Damage to Plasma Membranes of Eye Lens. Journal of Photochemistry and Photobiology B: Biology, 225, Artikel 112346. https://doi.org/10.1016/j.jphotobiol.2021.112346

Mühlfenzl, K. S., Sardana, M., Skrydstrup, T. & Elmore, C. S. (2022). Visible-Light Enabled Late-Stage, Room-Temperature Aminocarbonylation of Aryl Iodides with Labeled Carbon Monoxide. ChemistrySelect, 7(46), Artikel e202203582. https://doi.org/10.1002/slct.202203582

Mirbagheri, N., Wang, D., Peng, C., Wang, J., Huang, Q., Fan, C. & Ferapontova, E. (2014). Visible Light Driven Photoelectrochemical Water Oxidation by Zn- and Ti- doped Hematite Nanostructures. A C S Catalysis, 4(6), 2006-2015. https://doi.org/10.1021/cs500372v

Saeed, K. H., Strunge, K., Mertig, R., Roeters, S. J. & Weidner, T. (2025). ViSCa: A computational toolbox for vibrational spectral calculations-Application to sum frequency generation spectroscopy of proteins. The Journal of Chemical Physics, 163(14), Artikel 144706. https://doi.org/10.1063/5.0296008

Nielsen, J. T. & Nielsen, N. C. (2014). VirtualSpectrum, a Tool for Simulating Peak List for Multiple-Dimensional NMR Spectra. Journal of Biomolecular N M R, 60(1), 51-66. https://doi.org/10.1007/s10858-014-9851-1

Hedberg, C., Estrup, M., Eikeland, E. Z. & Jensen, H. H. (2018). Vinyl Grignard-Mediated Stereoselective Carbocyclization of Lactone Acetals. Journal of Organic Chemistry, 83(4), 2154-2165. https://doi.org/10.1021/acs.joc.7b03079

Raja, R., Poulsen, T. & Sherson, J. (2013). Vi kan skabe en elite på universiteterne. Weekendavisen, 25-04-2013.

Christiansen, O. (2007). Vibrational structure theory: New vibrational wave functions methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. Physical Chemistry Chemical Physics, 9, 2942-2953.

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.

Poulsen, J. A., Nymann, T. & Keiding, S. R. (2001). Vibrational relaxation of OClO in water. Chemical Physics Letters, 343, 581-587.

Jensen, S. K., Thøgersen, J. & Keiding, S. R. (2014). Vibrational relaxation of NO₃^-(aq). Chemical Physics, 442, 86-92. https://doi.org/10.1016/j.chemphys.2014.03.014

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

Boye, S., Krogh, H., Nielsen, I. B., Nielsen, S. B., Pedersen, S. U., Pedersen, U. V., Andersen, L. H., Bell, A. F., He, X. & Tonge, P. J. (2003). Vibrationally resolved photoabsorption spectroscopy of red fluorescent protein chromophore anions. Physical Review Letters, 90, 118103.

Madsen, D., Christiansen, O., Norman, P. & Koenig, C. (2019). Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics, 21(31), 17410-17422. https://doi.org/10.1039/c9cp03039e

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), Artikel 234111. https://doi.org/10.1063/5.0030202

Bader, F., Lauvergnat, D. & Christiansen, O. (2023). Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators. Journal of Chemical Physics, 159(21), Artikel 214107. https://doi.org/10.1063/5.0171912

Seidler, P. & Christiansen, O. (2007). Vibrational excitation energies from vibrational coupled cluster response theory. Journal of Chemical Physics, 126, 204101/1-204101/11.

Weijo, V., Hansen, M. B., Christiansen, O. & Manninen, P. (2009). Vibrational effects in the parity-violating contributions to the isotropic nuclear magnetic resonance chemical shift. Chemical Physics Letters, 470, 166-171.

Nielsen, J. B., Thøgersen, J., Jensen, S. K. & Keiding, S. R. (2011). Vibrational dynamics of deoxyguanosine 5[prime or minute]-monophosphate following UV excitation. Physical Chemistry Chemical Physics, 13(30), 13821-13826. https://doi.org/10.1039/C1CP20918C

Seidler, P., Gras, E. M. & Christiansen, O. (2009). Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model. Journal of Chemical Physics, 131, 034115.

Christiansen, O. (2003). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.

Christiansen, O. (2004). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.

Seidler, P., Sparta, M. & Christiansen, O. (2011). Vibrational coupled cluster response theory: A general implementation. Journal of Chemical Physics, 134, 054119–15.

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

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