Article
Chemistry, Multidisciplinary
Petra Martinovic, Markus Rohdenburg, Aleksandra Butrymowicz, Selma Sarigul, Paula Huth, Reinhard Denecke, Iwona B. Szymanska, Petra Swiderek
Summary: The study demonstrates that the performance of different Ag(I) complexes in FEBID critically depends on their molecular structure, with Ag(I) carboxylates containing aliphatic side chains being particularly favorable for FEBID.
Article
Nanoscience & Nanotechnology
Jo-Chi Yu, Mohammed K. Abdel-Rahman, D. Howard Fairbrother, Lisa McElwee-White
Summary: FEBID and FIBID are direct-write fabrication techniques using focused beams of charged particles. Ultra high vacuum surface science studies provide mechanistic information on electron and ion-induced processes, aiding in the design of custom precursors for these techniques. Minimizing contamination in nanostructures is crucial for many applications.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Review
Chemistry, Multidisciplinary
Ha L. Nguyen
Summary: Reticular chemistry of covalent organic frameworks (COFs) focuses on linking discrete organic building units into extended structures through strong covalent bonds. Over the past decade, there has been rapid development in COF chemistry in terms of structural diversity and applications. Understanding the concept of reticular chemistry is essential for researching COFs and correlating their geometric structures and practical applications.
Article
Chemistry, Multidisciplinary
Robert Winkler, Michele Brugger-Hatzl, Fabrizio Porrati, David Kuhness, Thomas Mairhofer, Lukas M. Seewald, Gerald Kothleitner, Michael Huth, Harald Plank, Sven Barth
Summary: This study provides solid evidence on the decomposition process of the HFeCo3(CO)(12) precursor, emphasizing the influence of microstructure and composition on the properties of electron beam-induced deposits. It reveals the activity of different fragmentation channels during single-spot growth processes.
Article
Chemistry, Multidisciplinary
Angus Gale, Johannes E. Froch, Mehran Kianinia, James Bishop, Igor Aharonovich, Milos Toth
Summary: The study introduces a method called recoil implantation, which successfully fabricates nitrogen-vacancy color centers in diamond using gas-phase precursors. This approach expands the applicability of recoil implantation to a larger portion of the periodic table and practical applications where thin film deposition/removal is impractical.
Article
Chemistry, Multidisciplinary
Adrian W. Markwell-Heys, Michael Roemelt, Ashley D. Slattery, Oliver M. Linder-Patton, Witold M. Bloch
Summary: Pairwise linking of metal-organic cages introduces defined chemical complexity into porous materials, enabling the design of bespoke multi-functional materials with atomistic control over the location and ordering of chemical functionalities.
Review
Chemistry, Multidisciplinary
Pablo Orus, Fabian Sigloch, Soraya Sangiao, Jose Maria De Teresa
Summary: Superconductivity has been a fascinating and important field of study in physics and materials science since its discovery in 1911. Nanofabrication techniques using focused ion/electron beam induced deposition can downsize superconducting materials to the nanoscale, allowing for targeted and highly-flexible nanopatterning. Tungsten, niobium, molybdenum, carbon, and lead have been identified as the most notable superconducting materials used in functional devices.
Article
Chemistry, Analytical
Sangeetha Hari, P. H. F. Trompenaars, J. J. L. Mulders, Pieter Kruit, C. W. Hagen
Summary: This study demonstrates the use of focused electron beam-induced etching (FEBIE) as a direct-write technique for removing carbonaceous interconnecting material in high resolution dense lines. Secondary electron imaging and atomic force microscopy measurements were used to monitor the FEBIE process, confirming the successful fabrication of well-separated FEBID lines. The application of this technique for removing interconnecting material in dense lines was further validated using backscattered electron imaging.
Article
Multidisciplinary Sciences
Kristoffer Svendsen, Diego Guenot, Jonas Bjoerklund Svensson, Kristoffer Petersson, Anders Persson, Olle Lundh
Summary: This study demonstrates the transport and focusing of laser wakefield accelerated electron beams using electromagnetic quadrupole magnets, achieving precise control over dose distribution for improved radiotherapy effectiveness. Experimentation on acrylic slabs and radiochromic film phantoms successfully simulated the dose distribution of stereotactic radiotherapy treatment.
SCIENTIFIC REPORTS
(2021)
Article
Thermodynamics
Hyunmin Park, Joon Goo Kang, Jin Seok Kim, Eun Goo Kang, Seung-Kyum Choi, Jisoo Kim, Hyung Wook Park
Summary: This study establishes a simple and rapid predictive model for microhole profiles drilled using a focused electron beam and predicts the hole profiles by analyzing temperature distributions. Experimental results show high predictive accuracy in terms of hole size, straightness, and geometrical shape.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2022)
Article
Nanoscience & Nanotechnology
Elif Bilgilisoy, Jo-Chi Yu, Christian Preischl, Lisa McElwee-White, Hans-Peter Steinrueck, Hubertus Marbach
Summary: The precise deposition of nanoscaled structures is crucial for nanomaterial applications. This study successfully fabricated clean and well-defined Ru nanomaterials using highly focused electron beam-induced deposition. The study found that the deposition process competed with the electron-induced etching, resulting in lower Ru content initially. However, with increasing electron doses, the Ru content increased and the etching process became less pronounced. This research expands the possibilities of engineering nanostructured materials.
ACS APPLIED NANO MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yu Lu, Richard Turner, Jeffery Brooks, Hector Basoalto
Summary: A detailed microstructural characterization of the emerging weld-line grain structure in Ti-6Al-4V welds of different plate thicknesses was conducted. The effects of welding process conditions on microstructural evolution were determined by studying both the steady state and non-steady state sections of the weld path. The weld pool geometry, 3D tomography of weld-induced defects, and detailed characterization of microstructure and texture were used to identify physical parameters for microstructure predictions. The steady and non-steady states significantly affected the weld shape, depth, and width, while the heat affected zone remained unchanged. No defects were observed in the steady state section, but sub-surface pores were found in the non-steady state section. Finite element modeling was considered to improve the theoretical understanding of microstructure and defect formation differences in these Ti64 EB weld regions.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Medicinal
Mike Buehrmann, Shivakrishna Kallepu, Jonas D. Warmuth, Jan N. Wiese, Christiane Ehrt, Helge Vatheuer, Wolf Hiller, Carina Seitz, Laura Levy, Paul Czodrowski, Sonja Sievers, Matthias P. Mueller, Daniel Rauh
Summary: Based on the computational workflow FRAGTORY, we designed a pharmacophore diversity-driven fragment library to guide synthesis efforts and build a curated library of sp3-enriched fragments. Through protein crystallography and isothermal titration calorimetry, we identified structurally novel ligands, validating the applicability of our experimental approach.
JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Karolis Norvaisa, Sophie Maguire, Claire Donohoe, John E. O'Brien, Brendan Twamley, Ligia C. Gomes-da-Silva, Mathias O. Senge
Summary: Inspired by 'picket-fence' systems, this study utilized strain to introduce intramolecular tension, leading to selective compound atropisomer conversion and the formation of distinctive supramolecular nanostructures.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Mohit Kumar, Yeong Hwan Ahn, Shahid Iqbal, Unjeong Kim, Hyungtak Seo
Summary: Emerging nonvolatile resistive switching, or memristors, rely on the composition change of active materials rather than storing charge. By stabilizing the conduction channel through manipulation of oxygen defects using electron-beam irradiation, high-performance memristor devices with adjustable switching ratios are fabricated, showcasing broad modulation of neural activities.
Article
Chemistry, Inorganic & Nuclear
Diego Sorbelli, Elisa Rossi, Remco W. A. Havenith, Johannes E. M. N. Klein, Leonardo Belpassi, Paola Belanzoni
Summary: The study investigates the properties and influencing factors of the reactions between gold-aluminyl and gold-boryl complexes with CO2. The results show that the gold-aluminyl and gold-boryl bonds have similar electron-sharing properties, with the gold-boryl bond being slightly more polarized, resulting in lower radical reactivity. Under the influence of ligands, aluminyl products are favored over boryl products, and the gold ancillary ligand has minimal impact on the formation and stability of the reaction products, while carbene ligands are slightly better than phosphine ligands. Furthermore, the steric hindrance at the carbene ligand site plays an important role in the formation of the reaction product.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Liliana Capulin Flores, Lucas A. Paul, Inke Siewett, Remco Havenith, Noe Zuniga-Villarreal, Edwin Otten
Summary: Metal complexes with ligands coordinated through the nitrogen atom of azo (N=N) or imino (C=N) groups exhibit interesting (opto)electronic properties and reactivity due to their pi-acceptor properties and redox-active nature.
INORGANIC CHEMISTRY
(2022)
Review
Chemistry, Inorganic & Nuclear
Isaac F. Leach, Remco W. A. Havenith, Johannes E. M. N. Klein
Summary: This paper presents a computational analysis of the challenging oxidation state assignment of the formal Cu(III) complex [Cu(CF3)(4)](1-). A quasi-d(10) perspective of the metal center is proposed, and the implications for understanding reactions with oxidation state changes are discussed.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Editorial Material
Chemistry, Physical
Gabriel G. Balint-Kurti, Ria Broer, Peter H. M. Budzelaar, Hubertus J. J. van Dam, Fokke Dijkstra, Henk Eshuis, Gerrit C. Groenenboom, Martyn F. Guest, Remco W. A. Havenith, Anthony J. H. M. Meijer, Tanja van Mourik, Zahid Rashid
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Selim Sami, Riccardo Alessandri, Jeff B. W. Wijaya, Fabian Grunewald, Alex H. de Vries, Siewert J. Marrink, Ria Broer, Remco W. A. Havenith
Summary: In this work, the effects of fullerene derivatives with ethylene glycol (EG) side chains on dielectric response were studied through polarizable molecular dynamics simulations, revealing the frequency-dependent changes in dielectric constant. The findings provide important insights for designing future organic materials to enhance their dielectric constant.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Marit R. Fiechter, Pi A. B. Haase, Nidal Saleh, Pascale Soulard, Benoit Tremblay, Remco W. A. Havenith, Rob G. E. Timmermans, Peter Schwerdtfeger, Jeanne Crassous, Benoit Darquie, Lukas F. Pasteka, Anastasia Borschevsky
Summary: This study presents a theory-experiment investigation on the helically chiral compounds Ru(acac)(3) and Os(acac)(3) as candidates for next-generation experiments in detecting molecular parity violation (PV) in vibrational spectra. By using relativistic density functional theory calculations, optimal vibrational modes with PV effects exceeding the projected instrumental sensitivity of the ultrahigh resolution experiment being constructed at the Laboratoire de Physique des Lasers in Paris by up to two orders of magnitude were identified. Preliminary measurements of the vibrational spectrum of Ru(acac)(3) were conducted as the initial steps towards the planned experiment.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Evgeniya A. Trifonova, Isaac F. Leach, Winfried B. de Haas, Remco W. A. Havenith, Moniek Tromp, Johannes E. M. N. Klein
Summary: This study investigates different valence states complexes of gold and focuses on the d-configuration and oxidation state of the metal center. It reveals that the bonding of gold(III) is similar to that of copper(III), and the genuine d(10) configuration is not achieved. The sigma bonds in Au(I) species have an increased electron-sharing nature compared to Ag(I) and Cu(I) due to the low-lying 6s orbital. These findings explain why Au(I) and Au(III) complexes often exhibit similar reactivity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Isaac F. Leach, Diego Sorbelli, Leonardo Belpassi, Paola Belanzoni, Remco W. A. Havenith, Johannes E. M. N. Klein
Summary: Nucleophilic formal gold(-i) and gold(i) complexes were investigated using density functional theory calculations and multiconfigurational calculations. The study found that gold(0) centers form electron-sharing bonds with Al- and B-based ligands, highlighting the discrepancy between electronic structures and the concept of oxidation states.
DALTON TRANSACTIONS
(2022)
Article
Biochemistry & Molecular Biology
Ana V. Cunha, Remco W. A. Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft, Wouter Herrebout
Summary: In this study, the interaction between the halogen atom X and the aromatic ring in the halogen bond complexes CF(3)Xmiddot middot middot Y and C(2)F(3)Xmiddot middot middot Y (with Y = furan, thiophene, selenophene and X = Cl, Br, I) was investigated using DFT and CCSD(T) methods. It was found that the interaction with the pi-bonds in a perpendicular orientation is stronger than the interaction with the in-plane lone pairs of the heteroatom of the aromatic cycle. The interaction energy is dominated by electrostatic, orbital, and dispersion interactions, and the strength of the interaction follows the trend Cl < Br < I.
Article
Chemistry, Multidisciplinary
Nittert Marinus, Niek N. H. M. Eisink, Niels R. M. Reintjens, Renger S. Dijkstra, Remco W. A. Havenith, Adriaan J. Minnaard, Martin D. Witte
Summary: A predictive model is developed to determine the site-selectivity in the mono-oxidation of diols using palladium-neocuproine catalysis. The model considers factors such as electronegative substituents and configuration/conformational freedom to predict the reaction rate and site-selectivity. Experimental and computational studies have validated the model, which can be used for the synthesis of complex natural products.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Fabian Eller, Felix A. Wenzel, Richard Hildner, Remco W. A. Havenith, Eva M. Herzig
Summary: This work introduces a novel solution treatment, current-induced doping (CID), to precisely control the aggregation of semiconducting polymers. CID treatment can induce rapid doping-induced aggregation of the model polymer poly(3-hexylthiophene). It can yield an extraordinarily high quality of backbone order and planarization, allowing for maximum control of aggregation and solid-state morphology for thin-films of semiconducting polymers.
Article
Chemistry, Multidisciplinary
Ana V. Cunha, Remco W. A. Havenith, Christian Van Alsenoy, Frank Blockhuys
Summary: This study revisits the surprising differences between the experimental and calculated structures of two sulfur-nitrogen rings. The results show that the crystal environment and the limitations of Density Functional Theory (DFT) play important roles in explaining these differences. The study highlights the need for more advanced computational methods to accurately predict the structures of main-group systems.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Isaac F. Leach, Tom Speelman, Chiel Somsen, Johannes E. M. N. Klein, Remco W. A. Havenith
Summary: From a coordination chemistry perspective, this study investigates the reported tetracoordinate dilithio methandiide complex by Liddle and co-workers to understand its unique geometry. Through various computational techniques, it is found that non-covalent interactions, such as steric and electrostatic interactions, play a dominant role in the complex. The bonding description reveals the tricoordinate sp(2)-hybridized nature of the central methandiide carbon, distinguishing it from other dilithio methandiides.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Shahriar N. Khan, Alexa Griffith, Frank De Proft, Evangelos Miliordos, Remco W. A. Havenith, Dmytro Bykov, Ana Cunha
Summary: Using theoretical methods, we investigated the substrate binding and activation in the active site of the dissimilatory sulfite reductase enzyme. We found that electrostatic interactions and the presence of [Fe4S4] cluster play important roles in the reaction. The results provide insight into the reactivity of the enzyme and lay the foundation for further mechanistic studies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Ilias Patmanidis, Paulo C. T. Souza, Selim Sami, Remco W. A. Havenith, Alex H. de Vries, Siewert J. Marrink
Summary: Self-assembly is a widely observed process, but understanding its dynamic pathways and molecular details of the final structures is challenging. This study addresses this problem by using coarse-grained modeling and successfully optimizing parameters for a cyanine dye. Simulations provide information on the time-dependent local arrangement of the dye during self-assembly, and guidelines for designing and optimizing similar self-assembling nanomaterials.
NANOSCALE ADVANCES
(2022)
