2020

Publikationer rss feed

2024
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Amylose dimerization in solution can be studied using a model system

Dansholm, Charlotte Nybro ; Meier, Sebastian ; Beeren, Sophie R.
in: ChemBioChem, vol: 25

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/cbic.202300832

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An Integrated Framework for Geothermal Energy Storage with CO2 Sequestration and Utilization

Liu, Yueliang ; Hu, Ting ; Rui, Zhenhua ; Zhang, Zheng ; Du, Kai ; Yang, Tao ; Dindoruk, Birol ; Halfdan Stenby, Erling ; Torabi, Farshid ; Afanasyev, Andrey
in: Engineering , vol: 30, pages: 121-130

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.eng.2022.12.010

 

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Tenorio, Bruno Nunes Cabral ; Pedersen, Jacob ; Barbatti, Mario ; Decleva, Piero ; Coriani, Sonia
in: The Journal of Physical Chemistry Part A, vol: 128, issue: 1, pages: 107-117

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jpca.3c06386

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A variational reformulation of molecular properties in electronic-structure theory

Jørgensen, Poul ; Olsen, Jeppe ; Johansen, Magnus Bukhave ; von Buchwald, Theo Juncker ; Hillers-Bendtsen, Andreas Erbs ; Mikkelsen, Kurt V. ; Helgaker, Trygve
in: Science Advances, vol: 10, issue: 17

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1126/sciadv.adn3454

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A zero-valent palladium cluster-organic framework

Liu, Xiyue ; McPherson, James N. ; Andersen, Carl Emil ; Jørgensen, Mike S.B. ; Larsen, René Wugt ; Yutronkie, Nathan J. ; Wilhelm, Fabrice ; Rogalev, Andrei ; Giménez-Marqués, Mónica ; Mínguez Espallargas, Guillermo ; Göb, Christian R. ; Pedersen, Kasper S.
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41467-024-45363-3

 

Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis

Fu, Xianbiao ; Niemann, Valerie A. ; Zhou, Yuanyuan ; Li, Shaofeng ; Zhang, Ke ; Pedersen, Jakob B. ; Saccoccio, Mattia ; Andersen, Suzanne Z. ; Enemark-Rasmussen, Kasper ; Benedek, Peter ; Xu, Aoni ; Deissler, Niklas H. ; Mygind, Jon Bjarke Valbæk ; Nielander, Adam C. ; Kibsgaard, Jakob ; Vesborg, Peter C.K. ; Nørskov, Jens K. ; Jaramillo, Thomas F. ; Chorkendorff, Ib
in: Nature Materials, vol: 23, pages: 101-107

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41563-023-01702-1

 

Characterization of different high amylose starch granules. Part I

Tian, Yu ; Liu, Xingxun ; Kirkensgaard, Jacob Judas Kain ; Khakimov, Bekzod ; Enemark-Rasmussen, Kasper ; Hebelstrup, Kim Henrik ; Blennow, Andreas ; Zhong, Yuyue
in: Food Hydrocolloids, vol: 146

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.foodhyd.2023.109286

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Characterization of different high amylose starch granules. Part Ⅱ

Tian, Yu ; Petersen, Bent Larsen ; Liu, Xingxun ; Li, Haiteng ; Kirkensgaard, Jacob Judas Kain ; Enemark-Rasmussen, Kasper ; Khakimov, Bekzod ; Hebelstrup, Kim Henrik ; Zhong, Yuyue ; Blennow, Andreas
in: Food Hydrocolloids, vol: 149

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.foodhyd.2023.109593

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Chemoenzymatic indican for light-driven denim dyeing

Bidart, Gonzalo Nahuel ; Teze, David ; Jansen, Charlotte Uldahl ; Pasutto, Eleonora ; Putkaradze, Natalia ; Sesay, Anna Mamusu ; Fredslund, Folmer ; Lo Leggio, Leila ; Ögmundarson, Olafur ; Sukumara, Sumesh ; Qvortrup, Katrine ; Welner, Ditte Hededam
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41467-024-45749-3

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Chromium Oxide-Ruthenium Oxide Solid Solution Anode Implemented in a Solid Phosphate Electrolyzer at 240 °C and 28 Bar Overpressure

Bannert, F. ; Christensen, E. ; Berg, R. W. ; Köhler, K. ; Bjerrum, N. J.
in: Journal of the Electrochemical Society, vol: 171, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1149/1945-7111/ad2055

 

Decatungstate-Catalyzed Carbon-Carbon Bond Formation Between Furfural and Electron-Deficient Olefins

Nielsen, Emil Krogh ; El-Chami, Kassem ; de Lichtenberg, Clara Mondrup ; Madsen, Robert
in: European Journal of Organic Chemistry

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/ejoc.202400109

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Dependence of the Al Distribution in CHA Zeolite on the Presence of Na+ during the Synthesis. 

Gao, Qi ; Nielsen, David ; Mossin, Susanne
in: ChemCatChem, vol: 16

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/cctc.202301377

 

Diffusion in multicomponent mixed solvent electrolyte systems

Fosbøl, Philip Loldrup ; Stenby, Erling Halfdan ; Thomsen, Kaj
in: Fluid Phase Equilibria

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.fluid.2024.114126

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Direct Conversion of CO2 into Alcohols Using Cu-Based Zeolite Catalysts

Iltsiou, Dimitra ; Mielby, Jerrik ; Kegnæs, Søren
in: ChemPlusChem, vol: 89

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/cplu.202300313

 

Direct Visualization of Confinement and Many-Body Correlation Effects in 2D Spectroscopy of Quantum Dots

Amarotti, Edoardo ; Wang, Zhengjun ; Hedse, Albin ; Lenngren, Nils ; Žídek, Karel ; Zheng, Kaibo ; Zigmantas, Donatas ; Pullerits, Tõnu
in: Advanced Optical Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/adom.202302968

 

Dissociation of HeH+ in the electronic ground state using shaped mid-IR laser pulses

Effersø, Kasper L. ; Henriksen, Niels E.
in: Physical Chemistry Chemical Physics, vol: 26, issue: 19, pages: 14140-14148

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1039/d4cp00852a

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Eremane, viscidane and isozizaene diterpenoids from the leaves of Eremophila rigida and their absolute configurations

Liang, Chao ; Ndi, Chi ; Semple, Susan J. ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 219

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.phytochem.2024.113972

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Fluorescent probes and degraders of the sterol transport protein Aster-A

He, Nianzhe ; Depta, Laura ; Sievers, Sonja ; Laraia, Luca
in: Bioorganic and Medicinal Chemistry, vol: 103

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.bmc.2024.117673

 

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures

Yuan, Xiang ; Halbert, Loïc ; Pototschnig, Johann Valentin ; Papadopoulos, Anastasios ; Coriani, Sonia ; Visscher, Lucas ; Pereira Gomes, André Severo
in: Journal of Chemical Theory and Computation, vol: 20, pages: 677-694

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.3c00812

 

Fully Biobased Adhesive from Chitosan and Tannic Acid with High Water Resistance

Qie, Runtian ; Zajforoushan Moghaddam, Saeed ; Thormann, Esben
in: ACS Sustainable Chemistry and Engineering, vol: 12, pages: 4456−4463

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acssuschemeng.3c07306

 

Generation of Sulfamoyl Radical for the Modular Synthesis of Sulfonamides

Lv, Haiping ; Chen, Xinzhou ; Zhang, Xuemei ; Kramer, Søren ; Lian, Zhong
in: ACS Catalysis, vol: 14, pages: 6513-6524

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acscatal.4c01560

 

Genome-Driven Discovery of Hygrocins in Streptomyces rapamycinicus

Mahmoud Mohamed, Manar Magdy ; Yang, Zhijie ; Lum, Kah Yean ; Peschel, Gundela ; Rosenbaum, Miriam A. ; Weber, Tilmann ; Coriani, Sonia ; Gotfredsen, Charlotte H. ; Ding, Ling
in: Journal of Natural Products

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jnatprod.3c00767

 

Homogeneous Catalyzed Direct Conversion of Furfural to Gamma-Valerolactone

Koranchalil, Sakhitha ; Pinheiro, Danielle Lobo Justo ; Padilla, Rosa ; Nielsen, Martin
in: ChemSusChem

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/cssc.202301608

 

Improved melting temperature predictions for single LNA modifications in synthetic DNA oligonucleotides

Ferreira, Izabela ; Miranda, Pâmella ; Astakhova, Kira ; Weber, Gerald
in: Chemical Physics, vol: 579

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.chemphys.2024.112204

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Inhibition of Pseudomonas aeruginosa quorum sensing by chemical induction of the MexEF-oprN efflux pump

Kristensen, Rasmus ; Andersen, Jens Bo ; Rybtke, Morten ; Jansen, Charlotte Uldahl ; Fritz, Blaine Gabriel ; Kiilerich, Rikke Overgaard ; Uhd, Jesper ; Bjarnsholt, Thomas ; Qvortrup, Katrine ; Tolker-Nielsen, Tim ; Givskov, Michael ; Jakobsen, Tim Holm
in: Antimicrobial Agents and Chemotherapy, vol: 68, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1128/aac.01387-23

 

Injectable Biocompatible RAFT mediated Nitroxide Nanogels

Basak, Suman ; Mukherjee, Ishita ; Kanti Das, Tushar
in: Colloids and Surfaces B: Biointerfaces, vol: 236

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.colsurfb.2024.113790

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Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Andersen, Josefine H. ; Hättig, Christof ; Coriani, Sonia ; Štěpánek, Petr
in: Physical Chemistry Chemical Physics, vol: 26, pages: 9179–9196

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1039/d3cp02547k

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In-situ mineralization of biomass-derived hydrogels boosts capacitive electrochemical energy storage in free-standing 3D carbon aerogels

Achazhiyath Edathil, Anjali ; Rezaei, Babak ; Almdal, Kristoffer ; Keller, Stephan Sylvest
in: Energy & Environmental Materials, vol: 7, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/eem2.12591

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Investigation of the Low-Pressure Phase Behavior and SAFT Modeling of 1-Alcohol and n-Alkane Binary Systems

du Plessis, Susanna H. ; Smith, Sonja A.M. ; Latsky-Galloway, Carla ; Schwarz, Cara E.
in: Journal of Chemical and Engineering Data, vol: 69, pages: 623-638

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jced.3c00346

 

Measuring the Salt Content of Sweat inside a Sweat-Absorbing Skin Adhesive

Eiler, Johannes ; Ehtiati, Koosha ; Sørensen, Ingrid Eklundh ; Thormann, Esben
in: ACS Applied Bio Materials, vol: 7, pages: 452-461

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acsabm.3c01051

 

Nanocatalysts Based on Ni Nanoparticles in Functionalized Ionic Liquids for Chemoselective Hydrogenation and Transfer Hydrogenation of α,β-unsaturated Carbonyl Compounds

Krishnan, Deepthy ; Schill, Leonhard ; Axet, M. Rosa ; Philippot, Karine ; Riisager, Anders
in: ChemCatChem, vol: 16, issue: 4

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/cctc.202301441

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Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins

Naumova, Maria A. ; Paveliuc, Gheorghe ; Biednov, Mykola ; Kubicek, Katharina ; Kalinko, Aleksandr ; Meng, Jie ; Liang, Mingli ; Rahaman, Ahibur ; Abdellah, Mohamed ; Checchia, Stefano ; Alves Lima, Frederico ; Zalden, Peter ; Gawelda, Wojciech ; Bressler, Christian ; Geng, Huifang ; Lin, Weihua ; Liu, Yan ; Zhao, Qian ; Pan, Qinying ; Akter, Marufa ; Kong, Qingyu ; Retegan, Marius ; Gosztola, David J. ; Pápai, Mátyás ; Khakhulin, Dmitry ; Lawson Daku, Max ; Zheng, Kaibo ; Canton, Sophie E.
in: Journal of Physical Chemistry Letters, vol: 15, issue: 13, pages: 3627-3638

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jpclett.4c00375

 

One-Pot Synthesis of Rh Nanoparticles in Polycationic-Shell, Triphenylphosphine Oxide-Functionalized Core-Crosslinked Micelles for Aqueous Biphasic Hydrogenation

Abou-Fayssal, Chantal J. ; Schill, Leonhard ; Poli, Rinaldo ; Manoury, Eric ; Philippot, Karine ; Riisager, Anders
in: ChemCatChem

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/cctc.202400189

 

Organophotocatalytic Carbamoylation of Morita-Baylis-Hillman Carbonates

Marchini, Lucas ; Vélez, Jeimy A.C. ; Andre, Elias ; Correia, Jose Tiago M. ; Moura, Sidnei ; Paixão, Márcio W.
in: Advanced Synthesis and Catalysis

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/adsc.202301419

 

Pepticinnamins N, O, and P, Nonribosomal Peptides from the Soil-Derived Streptomyces mirabilis P8-A2

Mohamed, Manar Magdy Mahmoud ; Abboud, Maria Mahmoud ; Maleckis, Matiss ; Souza, Luciano D. O. ; Moreira, José M. A. ; Gotfredsen, Charlotte H. ; Weber, Tilmann ; Ding, Ling
in: Journal of Natural Products, vol: 87, issue: 4, pages: 1075-1083

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jnatprod.4c00029

 

Promoting photocatalytic hydrogen evolution by modulating the electron-transfer in an ultrafast timescale through Mo-S6 configuration

Li, Yi ; Yu, Shan ; Cao, Yuehan ; Huang, Yue ; Wang, Qiaohao ; Duan, Yuangang ; Li, Lina ; Zheng, Kaibo ; Zhou, Ying
in: Journal of Materials Science and Technology, vol: 193, pages: 73-80

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.jmst.2024.01.021

 

Quantitative determination of the binding capabilities of individual large-ring cyclodextrins in complex mixtures

Larsen, Dennis ; Erichsen, Andreas ; Masciotta, Giorgia ; Meier, Sebastian ; Beeren, Sophie R.
in: Chemical Communications, vol: 60, pages: 2090–2093

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1039/d3cc05897b

 

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

Jensen, Phillip W.K. ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Ziems, Karl Michael ; Coriani, Sonia ; Kongsted, Jacob ; Sauer, Stephan P.A.
in: Journal of Chemical Theory and Computation, vol: 20, issue: 9, pages: 3613-3625

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.4c00069

 

Reducing Ice Adhesion to Polyelectrolyte Surfaces by Counterion-Mediated Nonfrozen Hydration Water

Biro, Robert A. ; Tyrode, Eric C. ; Thormann, Esben
in: ACS Applied Materials and Interfaces, vol: 16, pages: 21356-21365

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acsami.4c02434

 

Sequentially N-Doped Acceptor Primer Layer Facilitates Electron Collection of Inverted Non-Fullerene Organic Solar Cells

Xie, Jiaqi ; Lin, Weihua ; Wang, Dengke ; Lu, Zheng-Hong ; Zheng, Kaibo ; Liang, Ziqi
in: Advanced Functional Materials, vol: 34, issue: 9

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/adfm.202309511

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Serum metabolic signatures for Alzheimer's Disease reveal alterations in amino acid composition

Nielsen, Jonas Ellegaard ; Andreassen, Trygve ; Gotfredsen, Charlotte Held ; Olsen, Dorte Aalund ; Vestergaard, Karsten ; Madsen, Jonna Skov ; Kristensen, Søren Risom ; Pedersen, Shona
in: Metabolomics, vol: 20, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1007/s11306-023-02078-8

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Size-Dependent Multi-Electron Donation in Metal-Complex Quantum Dots Hybrid Catalyst for Photocatalytic Carbon Dioxide Reduction

Zhao, Qian ; Abdellah, Mohamed ; Cao, Yuehan ; Meng, Jie ; Zou, Xianshao ; Enemark-Rasmussen, Kasper ; Lin, Weihua ; Li, Yi ; Chen, Yijiang ; Duan, Hengli ; Pan, Qinying ; Zhou, Ying ; Pullerits, Tonu ; Xu, Hong ; Canton, Sophie E. ; Niu, Yuran ; Zheng, Kaibo
in: Advanced Functional Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1002/adfm.202315734

 

Solvent-driven isomerization of muconates in DMSO

Khalil, Ibrahim ; Rammal, Fatima ; De Vriendt, Lisa ; Narmon, An Sofie ; Sels, Bert F. ; Meier, Sebastian ; Dusselier, Michiel
in: Green Chemistry

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1039/d4gc00395k

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Spin 1/2 one- and two-particle systems in physical space without eigen-algebra or tensor product

Andoni, Sokol
in: Mathematical Methods in the Applied Sciences, vol: 47, pages: 1457–1470

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1002/mma.8925

 

Structural and tribological studies on the interaction of porcine gastric mucin with non- and cationic-modified β-lactoglobulins

Shirazi, Hadi Asgharzadeh ; Lee, Seunghwan ; Ullah, Saif ; Almdal, Kristoffer
in: Colloids and Surfaces B: Biointerfaces

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.colsurfb.2024.113924

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Structural elucidation of novel pro-inflammatory polysaccharides from Daphne mezereum L.

Butt, Hussain Shakeel ; Ulriksen, Emilie Steinbakk ; Rise, Frode ; Wangensteen, Helle ; Duus, Jens Øllgaard ; Inngjerdingen, Marit ; Inngjerdingen, Kari Tvete
in: Carbohydrate Polymers, vol: 324

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.carbpol.2023.121554

 

Synergistic mechanism in anionic/zwitterionic and anionic/nonionic surfactant mixtures on improving the thermal stability of emulsions

Liu, Zilong ; Liu, Ping ; Hei, Yanxiao ; Shi, Di ; Guo, Fengzhi ; Li, Xue ; Leng, Wenxiu ; Lv, Qichao ; Sun, Weichao
in: Chemical Engineering Science, vol: 289

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.ces.2024.119824

 

Synthesis of Stilbenes by Cyanide/Base-Mediated Coupling of Benzylic Chlorides and Alcohols

Schichler, Johanna ; Madsen, Robert
in: Synthesis (Germany), vol: 56, pages: A-H

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1055/a-2276-6584

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Tailoring the Formation of Functionalized Furans from Glucose in Water with Nature-Sourced Catalysts and In Situ NMR

Warthegau, Stefan S. ; Meier, Sebastian
in: Molecules, vol: 29

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.3390/molecules29061368

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The effect of number of layers of nanoporous gold films on their electrochemical behaviour

Shan, Zhengyang ; Jansen, Charlotte Uldahl ; Yesibolati, Murat Nulati ; Yan, Xiaomei ; Qvortrup, Katrine ; Ulstrup, Jens ; Xiao, Xinxin
in: Electrochimica Acta, vol: 489

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.electacta.2024.144233

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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Fitzpatrick, Aaron ; Talarico, Walter N. ; Jensen, Phillip W.K. ; Sauer, Stephan P.A. ; Coriani, Sonia ; Knecht, Stefan ; Kongsted, Jacob
in: Journal of Chemical Physics, vol: 160, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1063/5.0190594

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Tiresia: a code for molecular electronic continuum states and photoionization

Toffoli, Daniele ; Coriani, Sonia ; Stener, Mauro ; Decleva, Piero
in: Computer Physics Communications, vol: 297

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.cpc.2023.109038

 

Tunable valence tautomerism in lanthanide–organic alloys

Dunstan, Maja A. ; Manvell, Anna S. ; Yutronkie, Nathan J. ; Aribot, Frédéric ; Bendix, Jesper ; Rogalev, Andrei ; Pedersen, Kasper S.
in: Nature Chemistry

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41557-023-01422-8

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Understanding the reversible and irreversible deactivation of methane oxidation catalysts

Mortensen, Rasmus Lykke ; Noack, Hendrik-David ; Pedersen, Kim ; Dunstan, Maja A. ; Wilhelm, Fabrice ; Rogalev, Andrei ; Pedersen, Kasper S. ; Mielby, Jerrik ; Mossin, Susanne
in: Applied Catalysis B: Environmental, vol: 344

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.apcatb.2023.123646

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Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

Folkestad, Sarai Dery ; Paul, Alexander C. ; Paul, Regina ; Coriani, Sonia ; Odelius, Michael ; Iannuzzi, Marcella ; Koch, Henrik
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41467-024-47690-x

 

Which Options Exist for NISQ-Friendly Linear Response Formulations?

Ziems, Karl Michael ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Jensen, Phillip W.K. ; Sauer, Stephan P.A. ; Kongsted, Jacob ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 20, pages: 3551-3565

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.3c01402

2023
 

A Biomimetic Water-Resistant Adhesive Based on ϵ-Polylysine/Tannic Acid Complexation

Kang, Junjie ; Zajforoushan Moghaddam, Saeed ; Larsen, René Wugt ; Thormann, Esben
in: ACS Applied Polymer Materials, vol: 5, pages: 8216−8222

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acsapm.3c01400

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A Curable Underwater Adhesive Based on Poly(propylene oxide) and Tannic Acid Coacervate

Qie, Runtian ; Zajforoushan Moghaddam, Saeed ; Thormann, Esben
in: ACS Applied Polymer Materials, vol: 5, issue: 3, pages: 1646-1650

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acsapm.2c02018

 

Adaptive dynamic building envelope integrated with phase change material to enhance the heat storage and release efficiency: A state-of-the-art review

Wang, Pengcheng ; Liu, Zhongbing ; Zhang, Xiaoyang ; Hu, Mengqi ; Zhang, Ling ; Fan, Jianhua
in: Energy and Buildings, vol: 286

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.enbuild.2023.112928

 

A genetic switch controls Pseudomonas aeruginosa surface colonization

Manner, Christina ; Dias Teixeira, Raphael ; Saha, Dibya ; Kaczmarczyk, Andreas ; Zemp, Raphaela ; Wyss, Fabian ; Jaeger, Tina ; Laventie, Benoit Joseph ; Boyer, Sebastien ; Malone, Jacob G. ; Qvortrup, Katrine ; Andersen, Jens Bo ; Givskov, Michael ; Tolker-Nielsen, Tim ; Hiller, Sebastian ; Drescher, Knut ; Jenal, Urs
in: Nature Microbiology, vol: 8, pages: 1520–1533

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1038/s41564-023-01403-0

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A novel hybrid process design for efficient recovery of hydrophilic ionic liquids from dilute aqueous solutions

Chen, Yuqiu ; Liu, Xinyan ; Lei, Yang ; Liang, Xiaodong ; Gani, Rafiqul ; Kontogeorgis, Georgios M.
in: AIChE Journal, vol: 69, issue: 11

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/aic.18198

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A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/4.0000183

 

Base-free, acceptorless dehydrogenative coupling of ethanol to ethyl acetate with PNP complexes

Ni, Zhenwei ; Padilla, Rosa ; Pramanick, Rajib ; Jørgensen, Mike S.B. ; Nielsen, Martin
in: Dalton Transactions, vol: 52, pages: 8193-8197

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/d3dt00862b

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Candida antarctica lipase B performance in organic solvent at varying water activities studied by molecular dynamics simulations

Tjørnelund, Helena D. ; Vind, Jesper ; Brask, Jesper ; Woodley, John M. ; Peters, Günther H.J.
in: Computational and Structural Biotechnology Journal, vol: 21, pages: 5451-5462

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.csbj.2023.10.049

 

Carbon Dioxide-Mediated Desalination

Ayyar, Anand Sharadha-Ravi ; Aregawi, Desta Tesfay ; Petersen, Allan R. ; Pedersen, Jonas Merlin Ibsgaard ; Kragh, Rasmus Refsgaard ; Desoky, Mohamed M. H. ; Sundberg, Jonas ; Vinum, Lars ; Lee, Ji-Woong
in: Journal of the American Chemical Society, vol: 145, issue: 6, pages: 3499–3506

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/jacs.2c11880

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Catalytic base-free transfer hydrogenation of biomass derived furanic aldehydes with bioalcohols and PNP pincer complexes

Padilla, Rosa ; Ni, Zhenwei ; Mihrin, Dmytro ; Larsen, René Wugt ; Nielsen, Martin
in: ChemCatChem, vol: 15, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/cctc.202200819

 

Catalytic Fabric Recycling

Yang, Yang ; Sharma, Shriaya ; Di Bernardo, Carlo ; Rossi, Elisa ; Lima, Rodrigo ; Kamounah, Fadhil S. ; Poderyte, Margarita ; Enemark-Rasmussen, Kasper ; Ciancaleoni, Gianluca ; Lee, Ji Woong
in: ACS Sustainable Chemistry and Engineering, vol: 11, issue: 30, pages: 11294-11304

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acssuschemeng.3c03114

 

Cation valence dependence of hydrogen bond and stacking potentials in DNA mesoscopic models

Muniz, Maria Izabel ; Bustos, Adrian H. ; Slott, Sofie ; Astakhova, Kira ; Weber, Gerald
in: Biophysical Chemistry, vol: 294

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.bpc.2022.106949

 

Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp. phyllopoda by Triple High-Resolution α-Glucosidase/PTP1B/Radical Scavenging Profiling, NMR Spectroscopy, DFT-GIAO NMR, and Electronic Circular Dichroism Calculations

Liang, Chao ; Ndi, Chi ; Kjaerulff, Louise ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Journal of Natural Products, vol: 86, issue: 4, pages: 694–709

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jnatprod.2c00692

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Chemokine N-terminal-derived peptides differentially regulate signaling by the receptors CCR1 and CCR5

Larsen, Olav ; Schuermans, Sara ; Walser, Anna ; Louka, Stavroula ; Lillethorup, Ida Aaberg ; Våbenø, Jon ; Qvortrup, Katrine ; Proost, Paul ; Rosenkilde, Mette M.
in: FEBS Letters, vol: 597, issue: 24, pages: 3049-3060

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/1873-3468.14778

 

Chemometrics in Protein Formulation

Kulakova, Alina ; Augustijn, Dillen ; El Bialy, Inas ; Gentiluomo, Lorenzo ; Greco, Maria Laura ; Hervø-Hansen, Stefan ; Indrakumar, Sowmya ; Mahapatra, Sujata ; Martinez Morales, Marcello ; Pohl, Christin ; Polimeni, Marco ; Roche, Aisling ; Svilenov, Hristo L. ; Tosstorff, Andreas ; Zalar, Matja ; Curtis, Robin ; Derrick, Jeremy P. ; Frieß, Wolfgang ; Golovanov, Alexander P. ; Lund, Mikael ; Nørgaard, Allan ; Khan, Tarik A. ; Peters, Günther H J ; Pluen, Alain ; Roessner, Dierk ; Streicher, Werner W. ; van der Walle, Christopher F. ; Warwicker, Jim ; Uddin, Shahid ; Winter, Gerhard ; Bukrinski, Jens Thostrup ; Rinnan, Åsmund ; Harris, Pernille
in: Molecular Pharmaceutics, vol: 20, issue: 6, pages: 2951-2965

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.molpharmaceut.3c00013

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Combining Molecular Dynamics Simulations and Biophysical Characterization to Investigate Protein-Specific Excipient Effects on Reteplase during Freeze Drying

Ko, Suk Kyu ; Björkengren, Gabriella ; Berner, Carolin ; Winter, Gerhard ; Harris, Pernille ; Peters, Günther H.J.
in: Pharmaceutics, vol: 15, issue: 7

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.3390/pharmaceutics15071854

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Confinement of Rh nanoparticles in triphenylphosphine oxide-functionalized core-crosslinked micelles for aqueous biphasic hydrogenation catalysis

Abou-Fayssal, Chantal J. ; Fliedel, Christophe ; Poli, Rinaldo ; Riisager, Anders ; Philippot, Karine ; Manoury, Eric
in: Materials Today Chemistry, vol: 34

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.mtchem.2023.101752

 

Convergent Total Synthesis of Exochelin 772SM

Jansen, Charlotte Uldahl ; Nørskov, Amalie ; Mortensen, Kim T ; Qvortrup, Katrine M
in: Journal of organic chemistry, vol: 88, issue: 13, pages: 8669–8673

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.joc.3c00561

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Conversion of Similar Xenochemicals to Dissimilar Products

Sannelli, Francesca ; Sindahl, Camilla Hjortdal ; Warthegau, Stefan ; Jensen, Pernille Rose ; Meier, Sebastian
in: Molecules, vol: 28, issue: 13

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023

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CO2 methanation using metals nanoparticles supported on high surface area MgO

Goodarzi, Farnoosh ; Kock, Mikkel ; Mielby, Jerrik ; Kegnæs, Søren
in: Journal of CO2 Utilization, vol: 69

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.jcou.2023.102396

 

Cu-Speciation in Dehydrated CHA Zeolites Studied by H2-TPR and In Situ EPR

Nielsen, David ; Gao, Qi ; Janssens, Ton V. W. ; Vennestrøm, Peter N. R. ; Mossin, Susanne
in: Journal of Physical Chemistry C, vol: 127, issue: 27, pages: 12995–13004

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpcc.3c01782

 

Decomposing Chemical Space

Kjeldal, Frederik I. ; Eriksen, Janus J.
in: Journal of Chemical Theory and Computation, vol: 19, pages: 2029−2038

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.2c01290

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Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Pedersen, Jacob ; Decleva, Piero ; Coriani, Sonia ; Tenorio, Bruno Nunes Cabral
in: Journal of Chemical Physics, vol: 159

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/5.0156612

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Determination of Diffusion Coefficients from Constant Volume Diffusion Tests through Numerical Simulation

Yan, Wei ; Yang, Yibo ; Stenby, Erling H.
in: Fluid Phase Equilibria, vol: 576

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.fluid.2023.113944

 

Development and mechanistic investigation of the dehydrogenation of alcohols with an iron(iii) salen catalyst

Hansen, Nicolai S.B. ; Monda, Fabrizio ; Bro, Frederik Simonsen ; Liu, Xiyue ; Ahlquist, Mårten S.G. ; Madsen, Robert
in: Organic and Biomolecular Chemistry, vol: 21, pages: 4794–4800

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/d3ob00466j

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Direct C(sp2)–H Borylation of Arenes Using Ir-bpy Porous Organic Polymers

Bennedsen, Niklas R. ; Yang, Faliu ; Goodarzi, Farnoosh ; Kramer, Søren ; Kegnæs, Søren
in: Topics in Catalysis, vol: 66, pages: 1451–1456

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1007/s11244-023-01820-9

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Dopamine-Assisted Layer-by-Layer Deposition Providing Coatings with Controlled Thickness, Roughness, and Functional Properties

Qie, Runtian ; Zajforoushan Moghaddam, Saeed ; Thormann, Esben
in: ACS Omega, vol: 8, pages: 2965−2972

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acsomega.2c05620

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Effect of Submonolayer ZnS Shell on Biexciton Dynamics of Indium Phosphide Quantum Dots

Meng, Jie ; Zhao, Qian ; Lin, Weihua ; Pullerits, Tönu ; Zheng, Kaibo
in: Advanced Electronic Materials, vol: 9

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/aelm.202300439

 

Effects of natural starch-phosphate monoester content on the multi-scale structures of potato starches

Ding, Li ; Liang, Wenxin ; Qu, Jianzhou ; Persson, Staffan ; Liu, Xingxun ; Herburger, Klaus ; Kirkensgaard, Jacob Judas Kain ; Khakimov, Bekzod ; Enemark-Rasmussen, Kasper ; Blennow, Andreas ; Zhong, Yuyue
in: Carbohydrate Polymers, vol: 310

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.carbpol.2023.120740

 

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

Andersen, Josefine H. ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5977−5987

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00536

 

Electronic Characterization of Glycolaldehyde

Folkestad, Sarai Dery ; Paul, Alexander C. ; Ponzi, Aurora ; Grazioli, Cesare ; Coreno, Marcello ; de Simone, Monica ; Koch, Henrik ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 127, issue: 50, pages: 10621-10631

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpca.3c06703

 

Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations

Dohn, A. O. ; Markmann, V. ; Nimmrich, A. ; Haldrup, K. ; Møller, K. B. ; Nielsen, M. M.
in: Journal of Chemical Physics, vol: 159, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/5.0164365

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Enantioselective Intermolecular Radical Amidation and Amination of Benzylic C−H Bonds via Dual Copper and Photocatalysis

Chen, Xuemeng ; Lian, Zhong ; Kramer, Søren
in: Angewandte Chemie - International Edition, vol: 62, issue: 13

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/anie.202217638

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Engineered substrates incapable of induction of chondrogenic differentiation compared to the chondrocyte imprinted substrates

Taheri, Shiva ; Ghazali, Zahra Sadat ; Montazeri, Leila ; Ebrahim, Fatemeh Ale ; Javadpour, Jafar ; Kamguyan, Khorshid ; Thormann, Esben ; Renaud, Philippe ; Bonakdar, Shahin
in: Biomedical Materials (Bristol), vol: 18, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1088/1748-605X/acb5d7

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Enzymatic production of a suite of human milk oligosaccharides directly in milk

Perna, Valentina N. ; Meier, Sebastian ; Meyer, Anne S.
in: Enzyme and Microbial Technology, vol: 165

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1016/j.enzmictec.2023.110196

 

Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

Kurta, Ruslan P. ; van Driel, Tim B. ; Dohn, Asmus O. ; Berberich, Tim B. ; Nelson, Silke ; Zaluzhnyy, Ivan A. ; Mukharamova, Nastasia ; Lapkin, Dmitry ; Zederkof, Diana B. ; Seaberg, Matthew ; Pedersen, Kasper S. ; Kjær, Kasper S. ; Rippy, Geoffery Ian ; Biasin, Elisa ; Møller, Klaus B. ; Gelisio, Luca ; Haldrup, Kristoffer ; Vartanyants, Ivan A. ; Nielsen, Martin M.
in: Physical Chemistry Chemical Physics, vol: 25, issue: 35, pages: 23417-23434

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/d3cp01257c

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FDG-PET versus Amyloid-PET Imaging for Diagnosis and Response Evaluation in Alzheimer’s Disease

Høilund-Carlsen, Poul F. ; Revheim, Mona Elisabeth ; Costa, Tommaso ; Kepp, Kasper P. ; Castellani, Rudolph J. ; Perry, George ; Alavi, Abass ; Barrio, Jorge R.
in: Diagnostics, vol: 13, issue: 13

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.3390/diagnostics13132254

 

Fibrin Adsorption on Cardiovascular Biomaterials and Medical Devices

Nzulumike, Achebe N O ; Thormann, Esben
in: ACS Applied Bio Materials, vol: 6, issue: 7, pages: 2667–2676

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acsabm.2c01057

 

Fibrin formation and fractal organization at cationic, anionic, and zwitterionic polymer coated interfaces

Nzulumike, Achebe N. O. ; Biro, Robert A ; Thormann, Esben
in: Soft Matter, vol: 19, pages: 4360-4368

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/d2sm01533a