Publication

Molecular dynamics nano-scratching of aluminium: a novel quantitative energy-based analysis method

Publications associées (26)

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Leonid Kahle, Boris Kozinsky, Albert Daniel Musaelian

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

An Atomistic Look into Bio-inspired Nanoparticles and their Molecular Interactions with Cells

Alke Fink, Pablo Campomanes Ramos, Stefano Vanni, Francesco Stellacci

Nanoparticles (NPs) have sizes that approach those of pathogens and they can interact with the membranes of eukaryotic cells in an analogous fashion. Typically, NPs are taken up by the cell via the plasma membrane by receptor-mediated processes and subsequ ...

SWISS CHEMICAL SOC2019

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Antonio Prlj, Nikita Drigo, Kun-Han Lin

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved ele ...

AMER CHEMICAL SOC2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Oliviero Andreussi, Zhendong Guo, Francesco Ambrosio

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Jiri Vanicek, Konstantin Karandashev

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an interpolation pr ...

2019