The hydrochalcone derivative MF-15 and the synthetically derived BRP-201 are potent anti-inflammatory active pharmaceutical ingredients (APIs) that suffer from poor bioavailability. This necessitates their incorporation into drug delivery systems. To address this limitation, we investigated four polymeric…
London: The Royal Society of Chemistry, 2025-10-16
Abstract The crystal‐glass transition concerning silicon dioxide has been a topic of intense research. It has been possible to prepare a bilayer silica film on a metal substrate and study the corresponding transition in real space using scanning tunneling microscopy (STM). While the initial trigger of…
This work provides a detailed overview of density functional theory (DFT) methods for treating molecular and periodic systems within the TURBOMOLE software package. The implementation employs Gaussian-type orbitals and is based on efficient real-space techniques and density-fitting approaches for Coulomb…
The MaterialDigital initiative represents a major driver toward the digitalization of material science. Next to providing a prototypical infrastructure required for building a shared data space and working on semantic interoperability of data, a core focus area of the Platform MaterialDigital (PMD) is…
The development of new glasses is often hampered by inefficient trial‐and‐error approaches. The traditional glass manufacturing process is not only time‐consuming, but also difficult to reproduce with inevitable variations in process parameters. These challenges are addressed by implementing an ontology‐based…
This work presents a density functional theory (DFT)-based embedding technique for the calculation of optical gaps in ionic solids. The approach partitions the supercell of the ionic solid and embeds a small molecule-like cluster in a periodic environment using a cluster-in-periodic embedding method.…
Complex chemical systems pose formidable challenges to electronic structure theory. While density functional theory (DFT), a popular lower-level quantum mechanical method, can efficiently handle large systems with hundreds of atoms, it is plagued by issues such as self-interaction error and the use of…
Polymere Systeme zur Verabreichung von Arzneimitteln haben sich in den letzten zwei Jahrzehnten enorm weiterentwickelt, wobei im Labor eine Vielzahl von polymeren Trägerformulierungen und -strukturen entwickelt wurden. Die Kompatibilität zwischen Arzneimitteln (pharmazeutischen Wirkstoffen) und Polymeren…
Abstract Nonlinear optical properties of organic semiconductors (OSCs) have been extensively investigated in the perturbative regime, while strong light induced high‐order processes in solid‐state OSCs are less studied. Here, below‐threshold harmonic generation is examined, both experimentally and theoretically,…
Multiskalenprobleme werden in der Computerchemie immer allgegenwärtiger und bestimmte Klassen solcher Probleme entziehen sich einer effizienten Beschreibung mit den verfügbaren Berechnungsansätzen. In dieser Arbeit wurden effiziente Erweiterungen der Multilayer-Methode ONIOM und von Fragmentmethoden…
Descriptors derived from atomic structure and quantum chemical calculations for small molecules representing polymer repeat elements were evaluated for machine learning models to predict the Hildebrand solubility parameters of the corresponding polymers. Since reliable cohesive energy density data and…
Understanding the atomic structure of glasses is critical for developing new generations of materials with important technical applications. In particular, the local environment of rare-earth ions and their distribution and clustering is of great relevance for applications of rare earth-containing glasses…
Understanding the atomic structure of glasses is critical for developing new generations of materials with important technical applications. In particular, the local environment of rare-earth ions and their distribution and clustering is of great relevance for applications of rare earth-containing glasses…
Chemical reactivity of atoms, molecules and ions is governed by their underlying potential energy surface. Calculating the whole potential energy surface within reasonable bounds, is impossible for all but the smallest molecules. Usually, only parts of the full potential energy surface can be studied,…
In dieser Arbeit wird eine Implementiernng der zeitabhängige Dichtefunktionaltheorie (engl. real-time time-dependent density functional theory, RT-TDDFT) im Rahmen des Programmpakets TURB0M0LE vorgestellt. Dabei wurde der Zeitentwicklnngsoperator mittels MAGNUS-Reihe zweiter und vierter Ordnung beschrieben.…
Die vorliegende Arbeit beschäftigt sich mit der Entwicklung einer Methode zur Simulation der plasmaunterstützten Atomlagenabscheidung (engl.: plasma-enhanced atomic layer deposition, PEALD) mit elektrischem Feld. Der Schwerpunkt der Arbeit liegt in der Anwendung und Implementierung eines Monte-Carlo-(MC)-Simulationsschemas…
An implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) within the TURBOMOLE program package is reported using Gaussian‐type orbitals as basis functions, second and fourth order Magnus propagator, and the self‐consistent field as well as the predictor–corrector time integration…
In this thesis, quantum chemical methods were used to study the magnetochemistry of 3d transition metal and lanthanide-based systems. Along this line, ab initio multi-reference methods such as CASSCF as well as CASPT2 and calculations based on density functional theory were used. The focus was on the…
Die zeit- und kosteneffiziente Optimierung existierender sowie das Designs neuer Materialien wurde durch die Vorhersage der Materialstruktur und -eigenschaften mithilfe rechengestützter - in silico - Methoden erzielt. Zum einen erfolgten Vorhersagen der Phasenstabilität und der thermomechanischen Eigenschaften…
Computationally aided development of novel materials requires an efficient and reasonably accurate simulation methods capable of describing both molecular as well as extended systems on an equal footing. Therefore, the methodological part of this thesis is devoted to an efficient implementation of density…