Broadband femtosecond fluorescence up-conversion and photon echo experiments in the UV

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We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Inorganic nanomaterials able to generate reactive oxygen species (ROS) are promising components for modern medical applications. Activated by near-infrared light, up-converting beta-NaYF4 doped with Er3+ - Yb3+ and Tm3+- Yb3+ pair ions nanoparticles (UCNPs ...

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

Conventional therapeutics are often limited by their targeting ability, resulting in harmful and potential fatal side-effects for the patients. Recently, new strategies have been developed to improve target specificity of drugs in order to generate more ef ...

Fluorescent solvatochromic dyes and molecular rotors have attracted considerable attention as fluorogenic probes because of background-free detection of biomolecules in live cells in no-wash conditions. Herein, we introduce a push-pull boron-containing (di ...

Dative boron–nitrogen bonds can be used for the controlled assembly of boronate esters and N-donor ligands. So far, most investigations have focused on crystalline assemblies. In contrast, there are very few reports about soft materials based on dative B–N ...

The use of all-inorganic perovskite nanocrystals (PeNCs) in photocatalytic systems has been limited because of their instability in polar solvents. Encapsulation of PeNCs in inorganic or polymeric matrices has been shown to be effective in overcoming such ...

In homogeneous catalysis, the main emphasis on improving catalyst performance (rate, yield and selectivity) is directed towards manipulation of the ligands. The steric and electronic effects of ligands are extremely well understood and the rational design ...

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...

Organocatalysts promote a range of C-N bond forming reactions of amines with CO2. Herein, we review these reactions and attempt to identify the unifying features of the catalysts that allows them to promote a multitude of seemingly unrelated reactions. Ana ...

We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specifi ...

The redox potential of molecular species is largely modulated by its molecular environment so that a change of the environment will lead to a different redox potential. However, a detailed molecular picture of reorganization of the environment upon reducti ...

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

Helium nanodroplets are liquid, finite size, nanoscale helium clusters that have been employed since the 1990s as a matrix for high-resolution spectroscopy of molecules. Spectroscopic studies of ionic species inside helium droplets were not however realise ...

Broadband femtosecond fluorescence up-conversion and photon echo experiments in the UV

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Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Upconversion fluorescence imaging of HeLa cells using ROS generating SiO2-coated lanthanide-doped NaYF4 nanoconstructs

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Chemistry and Analysis of Nanoparticle-Modified Living Cells

Push-pull dioxaborine as fluorescent molecular rotor: far-red fluorogenic probe for ligand-receptor interactions

Supramolecular gels based on boronate esters and imidazolyl donors

Exploring Energy Transfer in a Metal/Perovskite Nanocrystal Antenna to Drive Photocatalysis

Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions

Solvent-Aware Interfaces in Continuum Solvation

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Pivotal Role of the Basic Character of Organic and Salt Catalysts in C-N Bond Forming Reactions of Amines with CO2

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

Orientation, rotation and solvation of ions in helium nanodroplets