Noncovalent Molecular Electronics

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Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

Proteins control nearly every facet of life on a molecular level. Proteins are formed from linear strings of amino acids, which fold into three-dimensional structures that can enact functions. Evolution has created highly efficient proteins in diverse fold ...

Thin polymer coatings present a method to modify the surface properties of underlying substrates. Polymer-coated surfaces have been used as anticorrosive materials, surfaces with special wetting properties, antifriction materials, and as materials for biom ...

Halide perovskites have gained tremendous attention over the past decade, but the poor stability of perovskite solar cells (PSCs) under operating conditions hampers their practical application. This thesis investigates materials that can be used to enhance ...

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Transition-metal dichalcogenide bilayers exhibit a rich exciton landscape including layer-hybridized excitons, i.e. excitons which are of partly intra- and interlayer nature. In this work, we study hybrid exciton-exciton interactions in naturally stacked W ...

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

Beyond the common supramolecular helical polymers in solutions, controlling single-crystal helical self-assembly with precisely defined chirality and architectures has been challenging. Here, we report that simply merging static homochiral amino acids with ...

There is a never-ending push for electronic systems to provide faster operation speeds, higher energy efficiencies, and higher power capabilities at smaller scales. These requirements are apparent in different areas of electronics, from radiofrequency (RF) ...

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

Noncovalent Molecular Electronics

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Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

De novo designed proteins: a study in engineering novel folds and functions

Supramolecular Polymer Brushes

Materials engineering for improved stability of perovskite solar cells

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Electrically tunable dipolar interactions between layer-hybridized excitons

Alchemical analysis of FDA approved drugs

Architecture-Controllable Single-Crystal Helical Self-assembly of Small-Molecule Disulfides with Dynamic Chirality

New ultrahigh-speed device concepts: from THz nanoplasma devices to glass-like electronics for neuromorphic computation

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning