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The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...
The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...
The unique structure and dynamics of the water hydrogen (H)-bond network enable a multitude of structures and chemical reactions in both bulk solutions and at interfaces. The underlying molecular interactions between water and dissolved electrolytes, organ ...
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...
The design of multitarget-directed ligands is a promising strategy for discovering innovative drugs. Here, we report a mechanistic study that clarifies key aspects of the dual inhibition of the fatty acid amide hydrolase (FAAH) and the cyclooxygenase (COX) ...
Aqueous interfaces are omnipresent in nature. Nonlinear optical methods such as second harmonic and sum frequency generation (SHG/SFG) are valuable techniques to access molecular level information from these interfaces. In the interpretation of SHG and SFG ...
The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...
Solid-liquid interfaces are ubiquitous. Despite the unquestioned relevance, many scientific research fields rely on simplified or macroscopic descriptions, discarding the molecular nature of the constituents. However, it is the specific molecular interacti ...
Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...
Single-molecule magnets represent the smallest stable magnetic entities available to technology, with promising applications in data storage and quantum computation in sight. Therefore, an interface between devices and single-molecule magnets must be devel ...
