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Saccharides, also commonly known as carbohydrates, are ubiquitous biomolecules, but little is known about their interaction with surfaces. Soft-landing electrospray ion beam deposition in conjunction with high-resolution imaging by scanning tunneling micro ...
Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...
This thesis is a study on the molecular structure of the interface of nanometer-sized oil droplets dispersed in water, a system known as oil-in-water nanoemulsion. The motivation for this research is the large significance of the interfacial nanostructures ...
In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...
The inception of push-pull organic dyes utilizing the donor-pi conjugated bridge-acceptor (D-pi-A) motif has created a paradigm shift in the design of efficient nanocrystalline dye-sensitized solar cells (DSSCs), offering control over aesthetic and perform ...
The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...
Supercritical water is used in a variety of chemical and industrial applications. As a consequence, a detailed knowledge of the structure-properties correlations is of uttermost importance. Although supercritical water was considered as a homogeneous fluid ...
The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...
We proposed and showed strongly orientation-controlled Forster resonance energy transfer (FRET) to highly anisotropic CdSe nanoplatelets (NPLs). For this purpose, we developed a liquidair interface self-assembly technique specific to depositing a complete ...
Fused oligothiophene-based pi-conjugated organic derivatives have been widely used in electronic devices. In particular, two-dimensional (2D) heteroarenes offer the possibility of broadening the scope by extending the pi-conjugated framework, which endows ...
