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Michele Parrinello

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Related publications (13)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Michele Parrinello, Paolo Carloni, Simone Meloni, Viacheslav Bolnykh

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

Michael Graetzel, Ursula Röthlisberger, Michele Parrinello, Mohammad Ibrahim Dar, Paramvir Ahlawat

In the ongoing intense quest to increase the performance of perovskite solar cells, optimizing the morphology of perovskite material has become imperative to achieve high power conversion efficiencies. Despite the fact that nucleation plays a key role in c ...

ACS2019

Multithermal-Multibaric Molecular Simulations from a Variational Principle

Michele Parrinello, Pablo Miguel Piaggi

We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev. Lett. 113, 0906 ...

2019