Filtern
Dokumenttyp
- Zeitschriftenartikel (85)
- Vortrag (69)
- Posterpräsentation (28)
- Forschungsdatensatz (20)
- Sonstiges (2)
- Video (1)
Sprache
- Englisch (196)
- Deutsch (7)
- Mehrsprachig (2)
Schlagworte
- Automation (43)
- Mechanochemistry (43)
- Bonding analysis (18)
- DFT (18)
- Materials Informatics (15)
- Computational Chemistry (13)
- Database (13)
- Bonding Analysis (11)
- Phonons (11)
- Machine learning (10)
- Flexible crystals (8)
- High-throughput computations (8)
- In situ real-time monitoring (8)
- High-throughput (7)
- In situ (7)
- Workflows (7)
- Polymorphism (6)
- Thermoresponsive polymer (6)
- UCST-type polymer (6)
- Acrylamide (5)
- Density functional theory (5)
- Energetic materials (5)
- Magnetism (5)
- Waveguide (5)
- XRD (5)
- Cocrystal (4)
- Diaminopyridine (4)
- Kinetics (4)
- Machine Learning (4)
- Mechanical flexibility (4)
- NTE (4)
- Nanoparticles (4)
- Simulation (4)
- Thermoelectrics (4)
- Ab-initio (3)
- Catalysis (3)
- Cocrystals (3)
- Computational Materials Science (3)
- Crystal Engineering (3)
- Data analysis (3)
- Grüneisen parameter (3)
- H bonds (3)
- Interatomic potentials (3)
- MOFs (3)
- Materials Design (3)
- Mechanical properties (3)
- Metal-organic-frameworks (3)
- Organic crystal (3)
- Oxygen Reduction Reaction (3)
- PDF (3)
- PGM-free catalyst (3)
- QHA (3)
- SAXS (3)
- Sol-gel (3)
- Solid-state (3)
- TDEP (3)
- Thermoelectric materials (3)
- X-ray diffraction (3)
- 3D Fourier Transform (2)
- Additive Manufacturing (2)
- Additive manufacturing (2)
- Automated workflows (2)
- Automatisierung (2)
- Chemical Bonds (2)
- Chemical bonds (2)
- Computerchemie (2)
- Crystal (2)
- Crystallization (2)
- FFT (2)
- Fluorescence (2)
- Fourier Transform (2)
- Functional materials (2)
- General Chemistry (2)
- Green chemistry (2)
- High resolution (2)
- MOF (2)
- Material design (2)
- Material synthesis (2)
- Materialinformatik (2)
- Materials (2)
- Materials Properties (2)
- Materials Science (2)
- Mechanical property (2)
- Metal organic framework (2)
- Metal organic frameworks (2)
- N-Chlorination (2)
- NMR (2)
- Non-destructuve testing (2)
- Polyacrylamide (2)
- Polymorph (2)
- Proton conductivity (2)
- Scattering (2)
- Self-assembly (2)
- Structure prediction (2)
- Synchrotron radiation (2)
- Synthesis (2)
- Thermoresponsive polymers (2)
- Vesicles (2)
- Water/alcohol mixtures (2)
- Workflow (2)
- X-ray (2)
- X-ray imaging (2)
- X-ray scattering (2)
- ZCF (2)
- ZIF-8 (2)
- 2,6-diaminopyridine (1)
- 3D (1)
- 3D FFT (1)
- API (1)
- ASE (1)
- Ab initio simulation (1)
- Alkaline brines (1)
- Alloys (1)
- Alumina (1)
- Amorphous calcium sulfate (1)
- Amorphous materials (1)
- Anharmonicity (1)
- Anthracene schiff base (1)
- Antibacterial properties (1)
- Anticancer (1)
- Aromatic (1)
- Au nanoparticles (1)
- Bending mechanism (1)
- Bioinspiration (1)
- Biomaterials (1)
- Biomedical application (1)
- Bismuth (1)
- Bismuth Ferrite (1)
- Boehmite (1)
- Bonds (1)
- C-F activation (1)
- C-F bond activation (1)
- CEO (1)
- Calorimetry (1)
- Carboxylative cyclization of propargyl alcohols (1)
- Catalytic fixation of carbon dioxide (1)
- Ceramics and Composites (1)
- Chemical Biology (1)
- Chemical Bonding (1)
- Chemical Understanding (1)
- Chemical bonding (1)
- Chemical heuristics (1)
- Chemically Complex Materials (1)
- Cheminformatics (1)
- Clerodin (1)
- Coating materials (1)
- Coatings (1)
- Coatings and Films (1)
- Cobalt (III) Schiff base complex (1)
- Complex (1)
- Composites (1)
- Computational chemistry (1)
- Computations (1)
- Computer Science Applications (1)
- Computergestützte Materialwissenschaft (1)
- Core-shell (1)
- Corrosion (1)
- Cryo-TEM (1)
- Crystal Engeneering (1)
- Crystal Orbital Hamilton Populations (1)
- Crystal engineering (1)
- Crystal growth (1)
- Crystallization sequence (1)
- Crystals (1)
- Cycloalyphatic epoxy oligosiloxane (1)
- Cytoskeleton mimic (1)
- DFT calculation (1)
- DOPO (1)
- Data Analysis (1)
- Dendritic amphiphile (1)
- Diffusons (1)
- Dimorphs (1)
- Dipsersive XAS (1)
- Drug Development (1)
- ELISA (1)
- Education (1)
- Elastic Crystal (1)
- Elasticity (1)
- Electrical properties (1)
- Electrocatalysis (1)
- Electrochemistry (1)
- Electron density map (1)
- Element-specific spectroscopy (1)
- Energetic Materials (1)
- Energy input (1)
- Enthalpy of solution (1)
- Enthalpy of sublimation (1)
- Evaporation (1)
- Evaporite deposits (1)
- Extended X-ray absorption fine structure (EXAFS), (1)
- Extraktion (1)
- Ferroelectric (1)
- Fexible crystals (1)
- Flame retardant (1)
- Flexible (1)
- Flexible waveguide (1)
- Friction (1)
- Gandolfi method (1)
- General Physics and Astronomy (1)
- Generator (1)
- Green Chemistry (1)
- Grignard reaction (1)
- Grignard-Reaktion (1)
- H-bonds (1)
- HEA (1)
- HF-shuttle (1)
- Halogen bond (1)
- Halogen bond interaction (1)
- Heterogeneous catalysis (1)
- High Resolution (1)
- High-entropy alloys (1)
- High-resolution (1)
- Hochdurchsatz (1)
- Hot steam (1)
- Hydantoin (1)
- Hydrochemical evolution (1)
- Hydrophobicity (1)
- Hyperbranched (1)
- Impact Sensitivity (1)
- In Situ (1)
- In situ EXAFS (1)
- In situ Raman (1)
- In situ SAXS/WAXS (1)
- In situ X-ray diffraction (1)
- In situ diffraction (1)
- In situ studies (1)
- In-situ (1)
- In-situ SAXS/WAXS (1)
- In-situ analysis (1)
- Inelastic Neutron Scattering Spectroscopy (1)
- Information Systems (1)
- Insulators (1)
- Janus dendrimers (1)
- Lacunary Keggin ion (1)
- Large-scale processing (1)
- Laser Powder Bed Fusion (1)
- Lattice enthalpy (1)
- Lewis Acid (1)
- Library and Information Sciences (1)
- Light sensitive crystal (1)
- Liquid spattering (1)
- Lithium ion battery (1)
- Lithium-sulfur battery (1)
- Localized surface plasmon resonance (1)
- MOF´s (1)
- MOUSE (1)
- MRI (1)
- Magnetocoloric (1)
- Material Science (1)
- Material science (1)
- Materialdesign (1)
- Materials Chemistry (1)
- Materials Stability (1)
- Materials Understanding (1)
- Materials acceleration platforms (MAPs) (1)
- Materials informatics (1)
- Materials science (1)
- Mechanical Properties (1)
- Mechanical Sensitivity (1)
- Mechanical response (1)
- Mechanically flexible molecular crystals (1)
- Mechanophotonics (1)
- Medium Entropy Alloys (1)
- Metal Organic Frameworks (1)
- Metal-organic frameworks (1)
- Metal-oxides (1)
- Metals and Alloys (1)
- Metal−organic frameworks (1)
- Microfluidic (1)
- Microfluidics (1)
- Micromanipulation (1)
- Microscopy (1)
- Mikroplastik (1)
- Minerals (1)
- Mixed-ligand MOFs (1)
- MoO3 (1)
- Multi-principal element alloys (MPEAs) (1)
- Multi-scale (1)
- NMR spectroscopy (1)
- NMR-Spektroskopie (1)
- Nanocomposite (1)
- Nanomaterial (1)
- Nanomaterials (1)
- Nanoparticle (1)
- Nitrification (1)
- Nitrobenzene reduction (1)
- Nobel-metal free electrocatalysis (1)
- Non-classical crystallization (1)
- Non-destructiv testing (1)
- Non-destructive testing (1)
- Nonlinear optics (1)
- Optical waveguides (1)
- Organic Chemistry (1)
- Organic compounds (1)
- Organic/inorganic block copolymer (1)
- PU Learning (1)
- Pair distribution function (1)
- Pentafluorophosphates (1)
- PhD training (1)
- Phase transition (1)
- Phonon interactions (1)
- Phosphates (1)
- Phosphine oxide (1)
- Phosphorus (1)
- Phosphotyrosine Biomimetics (1)
- Photocatalysis (1)
- Physical and Theoretical Chemistry (1)
- Piezoresponse (1)
- Plasmonic photocatalysis (1)
- Polarization (1)
- Polyethylene (1)
- Polymers (1)
- Polymorphs (1)
- Polymorphy (1)
- Polyoxometalates (1)
- Powder X-ray diffraction (1)
- Precipitation (1)
- Process analytical technology (1)
- Process control (1)
- Protein Tyrosine Phosphatases (1)
- Proton conducting materials (1)
- Proton exchange membrane fuel cells (1)
- Prozessanalytik (1)
- Prozesskontrolle (1)
- Quantum Chemistry (1)
- Quantum chemical bonding analysis (1)
- Quantum mechanics (1)
- Quasi-harmonic approximation (1)
- Raman (1)
- Raman spectroscopy (1)
- Research ethics (1)
- Resins (1)
- Reverse Monte Carlo (RMC) (1)
- Rigid (1)
- Robust nano objects (1)
- SAXS/WAXS (1)
- Simvastatin (1)
- Small-angle X-ray scattering (1)
- Soda lakes (1)
- Sodium carbonate minerals (1)
- Sodium ion battery (1)
- Software (1)
- Solid state NMR (1)
- Spectroscopy (1)
- Statistics and Probability (1)
- Statistics, Probability and Uncertainty (1)
- Stimuli-responsive polymers (1)
- Structural dynamics (1)
- Structure-mechanical property correlation (1)
- Surfaces (1)
- Sustainable chemisry (1)
- Synchrotron (1)
- Synthesizability (1)
- TEM (1)
- Temperature (1)
- Thermal Properties (1)
- Thermal conductivity (1)
- Thermal expansion (1)
- Thermal transport (1)
- Thermo-responsive polymers (1)
- Thermochemistry (1)
- Thermodynamic Properties (1)
- Thermomagnetic material (1)
- Time-resolved (1)
- Tomography (1)
- Topas (1)
- Total scattering (1)
- Transition metal (1)
- Twin-screw extrusion (TSE) (1)
- UCST polymers (1)
- UCST-type polymers (1)
- Variable temperature (1)
- Video (1)
- Waste heat recovery (1)
- Writing (1)
- X-Ray Imaging (1)
- X-Ray imaging (1)
- X-ray Computed Tomography (1)
- X-ray crystal analysis (1)
- X-ray magnetic circular dichroism (XMCD), (1)
- XAS (1)
- Xpoxy resin (1)
- ZIF (1)
- total scattering (1)
Organisationseinheit der BAM
- 6.0 Abteilungsleitung und andere (205) (entfernen)
Paper des Monats
- ja (2)
The impact of magnetism on chemical ordering in face-centered cubic CrCoNi medium entropy alloy is studied by a combination of ab initio simulations, machine learning potentials, and Monte Carlo simulations. Large magnetic energies are revealed for some mixed L12 /L10 type ordered configurations, which are rooted in strong nearest-neighbor magnetic exchange interactions and chemical bonding among the constituent elements. There is a delicate interplay between magnetism and stability of MoPt2 and L12 /L10 type of ordering which may explain opposing experimental and theoretical findings.
An Amorphous Lewis-acidic Zirconium Chlorofluoride as HF Shuttle: C-F Bond Activation and Formation
(2024)
In recent years, fluorine chemistry has gained increasing political attention. Owing to a growing shortage of fluorspar, a raw material used for producing fluorinated base chemicals, fluorospar has been named among the 30 critical raw materials in the EU.2 As such, it becomes increasingly important to recycle existing fluorinated compounds and make them available as sources of fluorine for reactions. Significant progress has been made in the field of C-F bond activation using heterogeneous catalysts such as aluminum chlorofluoride (ACF).3–5 However, the transfer of fluorine atoms from one molecule to another using heterogeneous catalysts has not yet been reported. In this study, we successfully synthesized amorphous zirconium chlorofluoride (ZCF), and we were able to establish a catalytic behavior of ZCF in C-F bond activation reactions. We present a heterogeneous catalyst that performs dehydrofluorination of a fluoroalkane and consecutive hydrofluorination of an alkyne at room temperature.
In recent years, many protocols in computational materials science have been automated and made available within software packages (primarily Python-based). This ranges from the automation of simple heuristics (oxidation states, coordination environments) to the automation of protocols, including multiple DFT and post-processing tools such as (an)harmonic phonon computations or bonding analysis. Such developments also shorten the time frames of projects after such developments have been made available and open new possibilities. For example, we can now easily make data-driven tests of well-known rules and heuristics or develop quantum chemistry-based materials descriptors for machine learning approaches. These tests and descriptors can have applications related to magnetic ground state predictions of materials relevant for spintronic applications or for predicting thermal properties relevant for thermal management in electronics. Combining high-throughput ab initio computations with fitting, fine-tuning machine learning models and predictions of such models within complex workflows is also possible and promises further acceleration in the field. In this talk, I will show our latest efforts to link automation with data-driven chemistry and materials science.
Bonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics and as features in machine learning of materials properties. Implementations and algorithms (e.g., ChemEnv and LobsterEnv) for identifying local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available. Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale. The lecture will demonstrate how our tools, that assess local atomic environments and perform automatic bonding analysis, help to develop new machine learning models and a new intuitive understanding of materials. Furthermore, the general trend toward automation in density functional-based materials science and some of our recent contributions will be discussed.
Zirconium chloro fluoride as catalyst for C-F bond activation and HF transfer of fluoroalkanes
(2024)
In this work1, we have successfully synthesised amorphous zirconium chloro fluoride (ZCF), which exhibits medium lewis acidity. In addition to investigating the local coordination sphere around the Zr atoms and the material properties, we were able to establish a catalytic behavior of ZCF in C-F bond activation reactions. We present the first heterogeneous catalyst that performs dehydrofluorination of a fluoroalkane and consecutive hydrofluorination of an alkyne at room temperature.
The LOBSTER (Deringer et al., 2011;Maintz et al., 2013 ,2016 ;Nelson et al., 2020 ) software aids in extracting quantum-chemical bonding information from materials by projecting the plane-wave based wave functions from density functional theory (DFT) onto an atomic orbital basis. LobsterEnv, a module implemented in pymatgen (Ong et al., 2013) by some of the authors of this package, facilitates the use of quantum-chemical bonding information obtained from LOBSTER calculations to identify neighbors and coordination environments. LobsterPy is a Python package that offers a set of convenient tools to further analyze and summarize the LobsterEnv outputs in the form of JSONs that are easy to interpret and process. These tools enable the estimation of (anti) bonding contributions, generation of textual descriptions, and visualization of LOBSTER computation results. Since its first release, both LobsterPy and LobsterEnv capabilities have been extended significantly. Unlike earlier versions, which could only automatically analyze Crystal Orbital Hamilton Populations (COHPs) (Dronskowski & Blöchl, 1993), both can now also analyze Crystal Orbital Overlap Populations (COOP) (Hughbanks & Hoffmann, 1983) and Crystal Orbital Bond Index (COBI) (Müller et al., 2021). Extracting the information about the most important orbitals contributing to the bonds is optional, and users can enable it as needed. Additionally, bonding-based features for machinelearning (ML) studies can be engineered via the sub-packages “featurize” and “structuregraphs”. Alongside its Python interface, it also provides an easy-to-use command line interface (CLI) that runs automatic analysis of the computations and generates a summary of results and publication-ready figures. LobsterPy has been used to produce the results in Ngo et al. (2023), Chen et al. (2024), Naik et al. (2023), and it is also part of Atomate2 (2023) bonding analysis workflow for generating bonding analysis data in a format compatible with the Materials Project (Jain et al., 2013) API.