Publikationer

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Publikationer fra Institut for Kemi

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Nyvang, A. & Olsen, J. (2023). A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors. The Journal of Chemical Physics, 159(4), Artikel 044102. https://doi.org/10.1063/5.0152655

Randazzo, J. M., Marante, C., Chattopadhyay, S., Schneider, B. I., Olsen, J. & Argenti, L. (2023). ASTRA: Transition-density-matrix approach to molecular ionization. Physical Review Research , 5(4), Artikel 043115. https://doi.org/10.1103/PhysRevResearch.5.043115

Kaasik, M., Chen, P.-P., Ricko, S., Jørgensen, K. A. & Houk, K. N. (2023). Asymmetric [4 + 2], [6 + 2], and [6 + 4] Cycloadditions of Isomeric Formyl Cycloheptatrienes Catalyzed by a Chiral Diamine Catalyst. Journal of the American Chemical Society, 145(43), 23874-23890. https://doi.org/10.1021/jacs.3c09551

Barløse, C. L., Faghtmann, J., Bitsch, R. S., Gbubele, J. D. & Jørgensen, K. A. (2023). Asymmetric Organocatalyzed Cascade Reactions─Merging the pseudo-Halogen and Halogen Effect with Dienamine Catalysis. Organic Letters, 25(7), 1209-1213. https://doi.org/10.1021/acs.orglett.3c00220

Kubečka, J., Neefjes, I., Besel, V., Qiao, F., Xie, H.-B. & Elm, J. (2023). Atmospheric Sulfuric Acid-Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning. The journal of physical chemistry. A, 127(9), 2091-2103. https://doi.org/10.1021/acs.jpca.3c00068

Linde, S. T., Corti, V., Lauridsen, V. H., Lamhauge, J. N., Jørgensen, K. A. & Rezayee, N. M. (2023). Atroposelective brominations to access chiral biaryl scaffolds using high-valent Pd-catalysis. Chemical Science, 14(13), 3676-3681. https://doi.org/10.1039/d2sc06131g

Frandsen, M., El-Chami, K., Palmfeldt, J., Smidt, J. M., Langballe, M. E. T., Sandahl, A. & Gothelf, K. V. (2023). Automated Solid-Phase Oligo(disulfide) Synthesis. Angewandte Chemie International Edition, 62(23), Artikel e202303170. https://doi.org/10.1002/anie.202303170

Empereur-mot, C., Pedersen, K. B., Capelli, R., Crippa, M., Caruso, C., Perrone, M., Souza, P. C. T., Marrink, S. J. & Pavan, G. M. (2023). Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG. Journal of Chemical Information and Modeling, 63(12), 3827–3838. https://doi.org/10.1021/acs.jcim.3c00530

Sette, M., Johnson, L. A., Jimenez, R. & Mulder, F. A. A. (2023). Backbone ¹H, ¹⁵N and ¹³C resonance assignments of the 27kDa fluorescent protein mCherry. Biomolecular NMR Assignments, 17(2), 243-247. https://doi.org/10.1007/s12104-023-10149-z

Jensen, F. (2023). Basis Set Extrapolation of Vibrational Frequencies. The Journal of Physical Chemistry A, 127(12), 2859–2863. https://doi.org/10.1021/acs.jpca.3c00064

Christensen, C. K., Karlsen, M. A., Drejer, A. Ø., Andersen, B. P., Jakobsen, C. L., Johansen, M., Sørensen, D. R., Kantor, I., Jørgensen, M. R. V. & Ravnsbæk, D. B. (2023). Beam damage in operando X-ray diffraction studies of Li-ion batteries. Journal of Synchrotron Radiation, 30(Part 3), 561-570. https://doi.org/10.1107/S160057752300142X

Sandemann, J. R., Støckler, K. A. H., Wang, X., Chakoumakos, B. C. & Iversen, B. B. (2023). Benchmark Crystal Structure of Defect-Free Spinel ZnFe₂O₄. Journal of the American Chemical Society, 145(38), 21053-21065. https://doi.org/10.1021/jacs.3c07334

Chua, J. Q. I., Christensen, T. E. K., Palle, J., Wittig, N. K., Grünewald, T. A., Garrevoet, J., Spiers, K. M., Castillo-Michel, H., Schramm, A., Chien, W. L., Sobota, R. M., Birkedal, H. & Miserez, A. (2023). Biomineralization of mantis shrimp dactyl club following molting: Apatite formation and brominated organic components. Acta Biomaterialia, 170, 479-495. https://doi.org/10.1016/j.actbio.2023.08.054

Jensen, H. H. (2023). (Klikkemi)² – fremstilling af ikke-naturlige oligosaccharider. Dansk Kemi, 104(3), 13-15.

Grünewald, T. A., Johannes, A., Wittig, N. K., Palle, J., Rack, A., Burghammer, M. & Birkedal, H. (2023). Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. IUCrJ, 10(2), 189-198. https://doi.org/10.1107/S2052252523000866

Bregnhøj, M., Jensen, S. J. K., Strunge, K., Nielsen, A. B., Thøgersen, J., Nørnberg, P., Skibsted, J. & Finster, K. (2023). Carbon Dioxide Sequestration by Triboelectric Charging of Tumbling Quartz Sand. Journal of Physical Chemistry C, 127(25), 12008-12015. https://doi.org/10.1021/acs.jpcc.3c02008

Ahrens, A., Bonde, A., Sun, H., Wittig, N. K., Hammershøj, H. C. D., Batista, G. M. F., Sommerfeldt, A., Frølich, S., Birkedal, H. & Skrydstrup, T. (2023). Catalytic disconnection of C-O bonds in epoxy resins and composites. Nature, 617(7962), 730-737. https://doi.org/10.1038/s41586-023-05944-6

Chikina, A., Lund, H., Bianchi, M., Curcio, D., Dalgaard, K. J., Bremholm, M., Lei, S., Singha, R., Schoop, L. M. & Hofmann, P. (2023). Charge density wave generated Fermi surfaces in NdTe3. Physical Review B, 107(16), Artikel L161103. https://doi.org/10.1103/PhysRevB.107.L161103

Sarkar, S., Vosegaard, E. S. & Iversen, B. B. (2023). Chemical Bonding Origin of Mechanically Induced Glass Formation in a Coordination Polymer. Chemistry of Materials, 35(20), 8629–8635. https://doi.org/10.1021/acs.chemmater.3c01724

Casanovas Montasell, M., Baumann, A. & Zelikin, A. N. (2023). Chemical Zymogens: Specificity and Steroidal Control of Reactivation. ChemBioChem, 24(15), Artikel e202300304. https://doi.org/10.1002/cbic.202300304

Ricci, F. & Gothelf, K. (2023). Chemistry of DNA Nanotechnology Special Issue. Bioconjugate Chemistry, 34(1), 3-5. https://doi.org/10.1021/acs.bioconjchem.2c00604

Ma, R., Golbek, T. W., Shi, Y., Weidner, T. & Sutherland, D. (2023). Chiral Sum Frequency Generation by Chiral Gold Nanoparticles Amplifies Weak Sum Frequency Signals and Enables Monitoring of Enantioselective Reactions. ACS Applied Nano Materials, 6(18), 16161-16167. https://doi.org/10.1021/acsanm.3c01774

Johansen, M. B., Donslund, B. S., Larsen, E., Olsen, M. B., Pedersen, J. A. L., Boye, M., Smedsgård, J. K. C., Heck, R., Kristensen, S. K. & Skrydstrup, T. (2023). Closed-Loop Recycling of Polyols from Thermoset Polyurethanes by tert-Amyl Alcohol-Mediated Depolymerization of Flexible Foams. ACS Sustainable Chemistry and Engineering, 11(29), 10737–10745. https://doi.org/10.1021/acssuschemeng.3c01469

Knattrup, Y., Kubečka, J., Ayoubi, D. & Elm, J. (2023). Clusterome: A Comprehensive Data Set of Atmospheric Molecular Clusters for Machine Learning Applications. ACS Omega, 8(28), 25155-25164. https://doi.org/10.1021/acsomega.3c02203

Ayoubi, D., Knattrup, Y. & Elm, J. (2023). Clusteromics V: Organic Enhanced Atmospheric Cluster Formation. ACS Omega, 8(10), 9621-9629. https://doi.org/10.1021/acsomega.3c00251

Yang, H., Neefjes, I., Tikkanen, V., Kubečka, J., Kurtén, T., Vehkamäki, H. & Reischl, B. (2023). Collision-sticking rates of acid-base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model. Atmospheric Chemistry and Physics, 23(10), 5993-6009. https://doi.org/10.5194/acp-23-5993-2023

Vosegaard, E. S., Ahlburg, J. V., Krause, L. & Iversen, B. B. (2023). Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79(Part 5), 380-391. https://doi.org/10.1107/S2052520623006625

Zajac, M., Song, J., Skocek, J., Ben Haha, M. & Skibsted, J. (2023). Composite cements with aqueous and semi-dry carbonated recycled concrete pastes. Construction and Building Materials, 407, Artikel 133362. https://doi.org/10.1016/j.conbuildmat.2023.133362

Day, C. S. & Martin, R. (2023). Comproportionation and disproportionation in nickel and copper complexes. Chemical Society Reviews, 52(19), 6601-6616 . https://doi.org/10.1039/d2cs00494a

Kubečka, J., Besel, V., Neefjes, I., Knattrup, Y., Kurtén, T., Vehkamäki, H. & Elm, J. (2023). Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning. ACS Omega, 8(47), 45115-45128. https://doi.org/10.1021/acsomega.3c07412

Hansen, R. A. & Gothelf, K. V. (2023). Controlling Single Molecule Conjugated Oligomers and Polymers with DNA. I Visions of DNA Nanotechnology at 40 for the Next 40: A Tribute to Nadrian C. Seeman (s. 87-105). Springer Science+Business Media. https://doi.org/10.1007/978-981-19-9891-1_7

Mørch, M. I. & Christensen, M. (2023). Controlling the magnetic structure in W-type hexaferrites. Journal of Applied Crystallography, 56(Pt 3), 597-602. https://doi.org/10.1107/S1600576723002133

Magnard, N. P. L., Kirsch, A., Jørgensen, M. R. V., Kantor, I., Sørensen, D. R., Huotari, S., Rudić, S., Bordallo, H. N. & Jensen, K. M. Ø. (2023). Control of H-Related Defects in γ-MnO₂ in a Hydrothermal Synthesis. Inorganic Chemistry, 62(32), 13021-13029. https://doi.org/10.1021/acs.inorgchem.3c01815

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

Østergaard, M., Naver, E. B., Schüpbach, D., Kaestner, A., Strobl, M., Brüel, A., Thomsen, J. S., Schmidt, S., Poulsen, H. F., Kuhn, L. T. & Birkedal, H. (2023). Correlative study of liquid in human bone by 3D neutron microscopy and lab-based X-ray μCT. Bone, 175, Artikel 116837. https://doi.org/10.1016/j.bone.2023.116837

Corzo, H. H., Hillers-Bendtsen, A. E., Barnes, A., Zamani, A. Y., Pawłowski, F., Olsen, J., Jørgensen, P., Mikkelsen, K. V. & Bykov, D. (2023). Coupled cluster theory on modern heterogeneous supercomputers. Frontiers in Chemistry, 11, Artikel 1154526. https://doi.org/10.3389/fchem.2023.1154526

Chen, X., Roeters, S. J., Cavanna, F., Alvarado, J. & Baiz, C. R. (2023). Crowding alters F-actin secondary structure and hydration. Communications Biology, 6(1), Artikel 900. https://doi.org/10.1038/s42003-023-05274-3

Babizhetskyy, V., Myakush, O., Kotur, B., Smetana, V., Zheng, C. & Mudring, A. V. (2023). Crystal and electronic structures of the new ternary gallide Zr₁₂Pd_40−xGa_31+y (x = 0–1.5, y = 0–0.5). Journal of Solid State Chemistry, 327, Artikel 124250. https://doi.org/10.1016/j.jssc.2023.124250

Kubečka, J., Knattrup, Y., Engsvang, M., Jensen, A. B., Ayoubi, D., Wu, H., Christiansen, O. & Elm, J. (2023). Current and future machine learning approaches for modeling atmospheric cluster formation. Nature Computational Science, 3(6), 495-503. https://doi.org/10.1038/s43588-023-00435-0

Bhatia, H., Martin, C., Keshavarz, M., Dovgaliuk, I., Schrenker, N. J., Ottesen, M., Qiu, W., Fron, E., Bremholm, M., Van de Vondel, J., Bals, S., Roeffaers, M. B. J., Hofkens, J. & Debroye, E. (2023). Deciphering the Role of Water in Promoting the Optoelectronic Performance of Surface-Engineered Lead Halide Perovskite Nanocrystals. ACS Applied Materials & Interfaces, 15(5), 7294-7307. https://doi.org/10.1021/acsami.2c20605

Viennet, T., Dubey, A., Törner, R., Droemer, M., Coote, P., Frueh, D., Takeuchi, K. & Arthanari, H. (2023). Decoding Atomic Addresses: Solution NMR Resonance Assignment of Proteins. I T. Polenova, C. Quinn & A. Gronenborn (red.), Integrated Structural Biology (s. 1-42). Royal Society of Chemistry. https://doi.org/10.1039/BK9781837670154-00001

Muzzi, B., Albino, M., Petrecca, M., Innocenti, C., de Julián Fernández, C., Bertoni, G., Ibarra, M. R., Christensen, M., Avdeev, M., Marquina, C. & Sangregorio, C. (2023). Defect-Engineering by Solvent Mediated Mild Oxidation as a Tool to Induce Exchange Bias in Metal Doped Ferrites. Small Methods, 7(11), Artikel 2300647. https://doi.org/10.1002/smtd.202300647

Peru, F., Payandeh, S., Jensen, T. R., Charalambopoulou, G. & Steriotis, T. (2023). Destabilization of the LiBH₄–NaBH₄ Eutectic Mixture through Pore Confinement for Hydrogen Storage. Inorganics, 11(3), Artikel 128. https://doi.org/10.3390/inorganics11030128

Jamal, R. B., Vitasovic, T., Gosewinkel, U. & Ferapontova, E. E. (2023). Detection of E.coli 23S rRNA by electrocatalytic “off-on” DNA beacon assay with femtomolar sensitivity. Biosensors and Bioelectronics, 228, Artikel 115214. https://doi.org/10.1016/j.bios.2023.115214

Castarède, D., Brasseur, Z., Wu, Y., Kanji, Z. A., Hartmann, M., Ahonen, L., Bilde, M., Kulmala, M., Petäjä, T., Pettersson, J. B. C., Sierau, B., Stetzer, O., Stratmann, F., Svenningsson, B., Swietlicki, E., Thu Nguyen, Q., Duplissy, J. & Thomson, E. S. (2023). Development and characterization of the Portable Ice Nucleation Chamber 2 (PINCii). Atmospheric Measurement Techniques, 16(16), 3881-3899. https://doi.org/10.5194/amt-16-3881-2023

Harms, M., Fabech Hansson, R., Gilg, A., Almeida-Hernández, Y., Löffler, J., Rodríguez-Alfonso, A., Habib, M. M. W., Albers, D., Ahmed, N. S., Abadi, A. H., Winter, G., Rasche, V., Beer, A. J., Weidinger, G., Preising, N., Ständker, L., Wiese, S., Sanchez-Garcia, E., Zelikin, A. N. & Münch, J. (2023). Development of N-Terminally Modified Variants of the CXCR4-Antagonistic Peptide EPI-X4 for Enhanced Plasma Stability. Journal of Medicinal Chemistry, 66(22), 15189-15204. https://doi.org/10.1021/acs.jmedchem.3c01128

Sela, T., Mansø, M., Siegel, M., Marban-Doran, C., Ducret, A., Niewöhner, J., Ravn, J., Martin, R. E., Sommer, A., Lohmann, S., Krippendorff, B. F., Ladefoged, M., Indlekofer, A., Quaiser, T., Bueddefeld, F., Koller, E., Mohamed, M. Y., Oelschlaegel, T., Gothelf, K. V. ... Schumacher, F. F. (2023). Diligent Design Enables Antibody-ASO Conjugates with Optimal Pharmacokinetic Properties. Bioconjugate Chemistry, 34(11), 2096-2111. https://doi.org/10.1021/acs.bioconjchem.3c00393

Panda, A., Giska, F., Duncan, A. L., Welch, A. J., Brown, C., McAllister, R., Hariharan, P., Goder, J. N. D., Coleman, J., Ramakrishnan, S., Pincet, F., Guan, L., Krishnakumar, S., Rothman, J. E. & Gupta, K. (2023). Direct determination of oligomeric organization of integral membrane proteins and lipids from intact customizable bilayer. Nature Methods, 20(6), 891-897. https://doi.org/10.1038/s41592-023-01864-5

Mahant, S., Iversen, E. M., Kasparoglu, S., Bilde, M. & Petters, M. D. (2023). Direct measurement of the viscosity of ternary aerosol mixtures. Environmental Science: Atmospheres, 3(3), 595-607. https://doi.org/10.1039/d2ea00160h

Sandemann, J. R., Grønbech, T. B. E., Støckler, K. A. H., Ye, F., Chakoumakos, B. C. & Iversen, B. B. (2023). Direct Visualization of Magnetic Correlations in Frustrated Spinel ZnFe₂O₄. Advanced Materials, 35(5), Artikel 2207152. https://doi.org/10.1002/adma.202207152

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