Publikationer

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Publikationer fra Institut for Kemi

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Hansen, M. B. & Christiansen, O. (2011). Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. Journal of Chemical Physics, 135(15), 154107. http://link.aip.org/link/?JCP/135/154107

Kongsted, J. & Christiansen, O. (2007). Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. Journal of Chemical Physics, 127(15), 154315/1-154315/9.

Majland, M., Ettenhuber, P., Zinner, N. T. & Christiansen, O. (2024). Vibrational ADAPT-VQE: Critical points lead to problematic convergence. The Journal of Chemical Physics, 160(15), Artikel 154109. https://doi.org/10.1063/5.0191074

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

Seidler, P., Hansen, M. B., Gyorffy, W., Toffoli, D. & Christiansen, O. (2010). Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. Journal of Chemical Physics, 132(16), 164105.

Jensen, A. B., Christensen, T. E. K., Weninger, C. & Birkedal, H. (2022). Very large-scale diffraction investigations enabled by a matrix-multiplication facilitated radial and azimuthal integration algorithm: MatFRAIA. Journal of Synchrotron Radiation, 29(Pt 6), 1420-1428. https://doi.org/10.1107/S1600577522008232

Bols, M. & Marinescu, L. (2006). Very high rate enhancement of benzyl alcohol oxidation by an artificial enzyme. Angewandte Chemie International Edition, 45, 4590-4597.

Nielsen, L. T., Cecatto, M., Holm, A. H., Kristensen, M. V., Pedersen, S. U. & Daasbjerg, K. (2009). Versatile Transformations of Alkylamine-derivatized glassy carbon electrodes using aryl isocyanates. Langmuir, 25(20), 12160-12168.

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

Jensen, T. R., Nielsen, T. K., Filinchuk, Y., Jørgensen, J.-E., Cerenius, Y., MacA. Gray, E. & J. Webb, C. (2010). Versatile in situ powder X-ray diffraction cells for solid-gas investigations. Journal of Applied Crystallography, 43, 1456-1463. https://doi.org/10.1107/S0021889810038148

Lund, H., Svith, H., Pedersen, S. U. & Daasbjerg, K. (2005). Versatile electrochemically based preparation of unusual Grignard reagents containing electrophilic substituents. Electrochimica Acta, 51(4), 655-664.

Keiding, S. R. (2006). Verden består af Atomer. Aktuel Naturvidenskab, 3, 18-19.

Underwood, J. G., Procino, I., Christiansen, L., Maurer, J. & Stapelfeldt, H. (2015). Velocity map imaging with non-uniform detection: Quantitative molecular axis alignment measurements via Coulomb explosion imaging. Review of Scientific Instruments, 86(7), Artikel 073101. https://doi.org/10.1063/1.4922137

Ketzel, M., Omstedt, G., Johansson, C., Düring, I., Berkowicz, R., Pohjola, M., Oettl, D., Wåhlin, P., Glasius, M. & Palmgren, F. (2006). Vehicle emission factors for PM_2.5/PM₁₀ exhaust and non-exhaust and soot emissions. I H. Vehkamäki, T. Bergman, J. Julin, M. Salonen & M. Kulmala (red.), NOSA 2006 Aerosol symposium, combined with the X Finnish National Aerosol Symposium, Finnish-Czech Aerosol Symposium, and BACCI workshop, Helsinki 8.-10.11. 2006 (Bind Report Series in Aerosol Science A 83, s. 143-145). Finnish Association for Aerosol Research.

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

Sharifi, S., Kudla, P., Oliveira, C. L. P., Pedersen, J. S. & Bergenholtz, J. (2012). Variations in Structure Explain the Viscometric Behavior of AOT Microemulsions at Low Water/AOT Molar Ratios. Zeitschrift für Physikalische Chemie: International journal of research in physical chemistry and chemical physics, 226(3), 201-218. https://doi.org/10.1524/zpch.2012.0173

Jákli, I., Jensen, S. K., Csizmadia, I. G. & Perczel, A. (2012). Variation of conformational properties at a glance. True graphical visualization of the Ramachandran surface topology as a periodic potential energy surface. Chemical Physics Letters, 547, 82-88. https://doi.org/10.1016/j.cplett.2012.08.002

Coriani, S., Thorvaldsen, A. J., Kristensen, K. & Jørgensen, P. (2011). Variational Response-function Formulation of Vibrational Circular Dichroism. Physical Chemistry Chemical Physics, 13, 4224-4229. https://doi.org/10.1039/C0CP02230F

Luis, J. M., Torrent-Sucarrat, M., Christiansen, O. & Kirtman, B. (2007). Variational calculation of static and dynamic vibrational nonlinear optical properties. Journal of Chemical Physics, 127, 084118.

Reine, S., Tellgren, E., Krapp, A., Kjærgaard, T., Helgaker, T., Jansik, B., Høst, S. & Salek, P. (2008). Variational and robust density fitting of four-center two-electron integrals in local metrics. Journal of Chemical Physics, 129, 104101.

Hathwar, V. R., Stingaciu, M., Richter, B., Overgaard, J. & Iversen, B. B. (2017). Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes. Acta Crystallographica Section B: Structural Science, 73(Pt 2), 304-312. https://doi.org/10.1107/S2052520616019235

Lytje, K. & Pedersen, J. S. (2024). Validation of electron-microscopy maps using solution small-angle X-ray scattering. Acta Crystallographica Section D: Structural Biology, 80(Pt 7), 493-505. https://doi.org/10.1107/S2059798324005497

Madsen, D., Larsen, J., Jensen, S. K., Thøgersen, J. & Keiding, S. R. (2003). UV Photolysis of the aqueous nitrate ion. Journal of the American Chemical Society, 125, 15571-15576.

Nielsen, D. B., Wahlqvist, B., Nielsen, D. U., Daasbjerg, K. & Skrydstrup, T. (2017). Utilizing Glycerol as an Ex Situ CO-source in Pd-Catalyzed Alkoxycarbonylation of Styrenes. ACS Catalysis, 7(9), 6089–6093. https://doi.org/10.1021/acscatal.7b02179

Jensen, F. (2017). Using valence bond methods to estimate intramolecular basis set superposition errors. Journal of Chemical Physics, 146(18), Artikel 184109. https://doi.org/10.1063/1.4983229

Torbensen, K., Malmos, K., Kanoufi, F., Combellas, C., Pedersen, S. U. & Daasbjerg, K. (2012). Using Time-Resolved Electrochemical Patterning to Gain Fundamental Insight into Aryl-Radical Surface Modification. ChemPhysChem, 13(14), 3303-3307. https://doi.org/10.1002/cphc.201200413

Britz, D., Raj Andersen, N. P. & Holst-Hansen, P. (1996). Using the electrochemical quartz crystal microbalance as stripping detector. Analytica Chimica Acta, 329, 253-256.

Pedersen, J. N., Frislev, H. K. S., Pedersen, J. S. & Otzen, D. E. (2016). Using protein-fatty acid complexes to improve vitamin D stability. Journal of Dairy Science, 99(10), 7755–7767. https://doi.org/10.3168/jds.2016-11343

Tamiola, K. & Mulder, F. A. A. (2012). Using NMR chemical shifts to calculate the propensity for structural order and disorder in proteins. Biochemical Society. Transactions, 40(5), 1014-20. https://doi.org/10.1042/BST20120171

Christensen, L., Nielsen, J. H., Slater, C. S., Lauer, A., Brouard, M. & Stapelfeldt, H. (2015). Using laser-induced Coulomb explosion of aligned chiral molecules to determine their absolute configuration. Physical Review A, 92, Artikel 033411. https://doi.org/10.1103/PhysRevA.92.033411

Sparta, M., Hansen, M. B., Gras, E. M., Toffoli, D. & Christiansen, O. (2010). Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. Journal of Chemical Theory and Computation, 6, 3162-3175.

Du, J. J., Stanton, S. A., Williams, P. A., Ong, J. A., Groundwater, P. W., Overgaard, J., Platts, J. A. & Hibbs, D. E. (2018). Using Electron Density to Predict Synthon Formation in a 4‑Hydroxybenzoic Acid: 4,4′-Bipyridine Cocrystal. Crystal Growth & Design, 18(3), 1786-1798. https://doi.org/10.1021/acs.cgd.7b01676

Madsen, R. B., Jensen, M. M., Mørup, A., Houlberg, K., Sigaard Christensen, P., Klemmer, M., Becker, J., Iversen, B. B. & Glasius, M. (2016). Using design of experiments to optimize derivatization with methyl chloroformate for quantitative analysis of the aqueous phase from hydrothermal liquefaction of biomass. Analytical and Bioanalytical Chemistry, 408(8), 2171-2183. https://doi.org/10.1007/s00216-016-9321-6

Jensen, F. (2022). Using atomic charges to model molecular polarization. Physical Chemistry Chemical Physics, 24(4), 1926-1943. https://doi.org/10.1039/d1cp03542h

Carter, A. B., Braun, J., Bodenstein, T., Pfleger, R. F., Schulze, M., Kriese, T., Habermann, S. F. M., Liu, D., Al-Kahtani, A. A., Moreno-Pineda, E., Anson, C. E., Wernsdorfer, W., Chibotaru, L. F., Fink, K. & Powell, A. K. (2025). Using a Radical Straitjacket to Enforce an Ultrashort Dy–Dy Distance and Thus Enhance Dipolar Interactions in a Dy^III₂Dimer. Inorganic Chemistry, 64(51), 25036-25043. https://doi.org/10.1021/acs.inorgchem.5c04406

Ceccato, M., Bousquet, A., Hinge, M., Pedersen, S. U. & Daasbjerg, K. (2011). Using a Mediating Effect in the Electroreduction of Aryldiazonium Salts To Prepare Conducting Organic Films of High Thickness. Chemistry of Materials, 23, 1551-1557.

Malmos, K., Dong, M., Pillai, S., Kingshott, P., Besenbacher, F., Pedersen, S. U. & Daasbjerg, K. (2009). Using a hydrazone-protected benzenediazonium salt to introduce a near-monolayer of benzaldehyde on glassy carbon surfaces. Journal of the American Chemical Society, 131(13), 4928-36. https://doi.org/10.1021/ja809816x

Britz, D. H. & Strutwolf, J. (2018). Use of the Saul'yev method for the digital simulation of chronoamperometry at the disk electrode, in the presence of homogeneous chemical reactions. Electrochimica Acta, 283(9), 300-305. https://doi.org/10.1016/j.electacta.2018.06.146

Britz, D. H., Strutwolf, J. & Østerby, O. (2017). Use of the Saul’yev method for the digital simulation of chronoamperometry and linear sweep voltammetry at the ultramicrodisk electrode. Electrochimica Acta, 258, 17-23. https://doi.org/10.1016/j.electacta.2017.10.089

Orts, W. J., Roa-Espinosa, A., Sojka, R. E., Glenn, G. M., Imam, S. H., Erlacher, K. & Pedersen, J. S. (2007). Use of Synthetic Polymers and Biopolymers for Soil Stabilization in Agricultural, Construction, and Military Applications. J. Mater. in Civil Engineering, 19(1), 58-66.

Hoyer, B. & Jensen, N. (2005). Use of sodium dodecyl sulfate for suppression of electrode fouling in the voltammetric detection of biologically relevant compounds. Electroanalysis, 17(22), 2037-2042.

Høyer, B. & Jensen, N. (2005). Use of sodium dodecyl sulfate for suppression of electrode fouling in the voltammetric detection of biologically relevant compounds. Electroanalysis, 17(22), 2037-2042.

Høyer, B. & Jensen, N. (2004). Use of sodium dodecyl sulfate as an antifouling and homogenizing agent in the direct determination of heavy metals by anodic stripping voltammetry. Analyst, 129, 751-754.

Strutwolf, J. & Britz, D. (2001). Use of high-order spatial discretisations in electrochemical digital simulations. 2. Combination with the extrapolation algorithm. Computers & Chemistry, 25, 511.

Britz, D., Satyaprakash, B. R., Antonia, R. A. & Hussain, A. K. M. F. (1982). Use of breakdown coefficients in turbulent jets to determine the universal exponent μ. Boundary-Layer Meteorology, 24, 77-87.

Britz, D. & Bauer, H. H. (1970). Use of a commercial lock-in amplifier in phase-selective second-harmonic ac polarography. Chemical Instrumentation, 2, 361-362.

Bregnhøj, M., Dichmann, L., McLoughlin, C. K., Westberg, M. & Ogilby, P. R. (2019). Uric Acid: A Less-than-Perfect Probe for Singlet Oxygen. Photochemistry and Photobiology, 95(1), 202-210. https://doi.org/10.1111/php.12971

Amdisen, M. B. & Jensen, T. R. (2025). Urea Calcium Borohydrides as Ca²⁺ Solid-State Electrolytes. Chemistry of Materials, 37(3), 1183-1194. https://doi.org/10.1021/acs.chemmater.4c03098

Shrivastava, M., Andreae, M. O., Artaxo, P., Barbosa, H. M. J., Berg, L. K., Brito, J., Ching, J., Easter, R. C., Fan, J., Fast, J. D., Feng, Z., Fuentes, J. D., Glasius, M., Goldstein, A. H., Alves, E. G., Gomes, H., Gu, D., Guenther, A., Jathar, S. H. ... Zhao, C. (2019). Urban pollution greatly enhances formation of natural aerosols over the Amazon rainforest. Nature Communications, 10(1), Artikel 1046. https://doi.org/10.1038/s41467-019-08909-4

Wang, K., Huang, R. J., Brüggemann, M., Zhang, Y., Yang, L., Ni, H., Guo, J., Wang, M., Han, J., Bilde, M., Glasius, M. & Hoffmann, T. (2021). Urban organic aerosol composition in eastern China differs from north to south: Molecular insight from a liquid chromatography-mass spectrometry (Orbitrap) study. Atmospheric Chemistry and Physics, 21(11), 9089-9104. https://doi.org/10.5194/acp-21-9089-2021

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