Optical properties of molecules in solution via hybrid TDDFT/MM simulations

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In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

The propagation of fluid driven fractures is used in a number of industrial applications (well stimulation of unconventional reservoirs, development of deep geothermal systems) but also occurs naturally (magmatic dyke intrusion). While the mechanics of hyd ...

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

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 ...

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 ...

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 ...

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

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 ...

Modeling and Simulation (M&S) is one of the most multifaceted topics present today in both industry and academia. However, we are involved in a new M&S paradigm. Systems are becoming more complex and new simulation needs arise and have to be studied. As a ...

OLED technology beyond small or expensive devices requires light-emitters, luminophores, based on earth-abundant elements. Understanding and experimental verification of charge transfer in luminophores are needed for this development. An organometallic mul ...

We combine fluorescence up-conversion and time correlated single photon counting experiments to investigate the 5-benzyl uracil excited state dynamics in methanol from 100 fs up to several ns. This molecule has been proposed as a model for DNA/protein inte ...

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

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Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Propagation of fluid driven fractures in transversely isotropic material

Transferable machine-learning models of complex materials: the case of GaAs

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

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

Solvent-Aware Interfaces in Continuum Solvation

Nuclear Quantum Effects: Fast and Accurate

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

Definition Of A Transparent Constraint-Based Modeling And Simulation Layer For The Management Of Complex Systems

Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays

A multi-scale time-resolved study of photoactivated dynamics in 5-benzyl uracil, a model for DNA/protein interactions

Atomistic modeling of the solid-liquid interface of metals and alloys