Publication

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

Related publications (28)

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

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 ...

EPFL2020

Propagation of fluid driven fractures in transversely isotropic material

Fatima-Ezzahra Moukhtari

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 ...

EPFL2020

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

Mounir Driss Mensi, Seryio Saris, Raffaella Buonsanti, Anna Loiudice

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 ...

2019

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

Murat Kiliç

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 ...

AMER CHEMICAL SOC2019

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino

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 ...

AMER CHEMICAL SOC2019

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

Paul Joseph Dyson, Martin Hulla

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 ...

Wiley-VCH Verlag GmbH2020

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

Marina Zapater Sancho, Kevin Henares Vilaboa, José Luis Risco Martin

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 ...

IEEE2019

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

Majed Chergui, Enrico Pomarico, Mohammadhassan Valadan

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 ...

2019