82 citations · 181 across the 6 of their papers we have counts for
6 papers
Hydration Dynamics and IR Spectroscopy of 4-Fluorophenol
Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer +5
Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infr…
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh +5
We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM)…
Photo de-mixing in Dion-Jacobson two-dimensional mixed halide perovskites
Ya-Ru Wang, Alessandro Senocrate, Marko Mladenović +7
Two-dimensional (2D) halide perovskites feature a versatile structure, which not only enables the fine-tuning of their optoelectronic properties but also makes them appealing as mo…
Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution
Paramvir Ahlawat, Pablo Piaggi, Michael Graetzel +2
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essent…
Emergence of hidden phases of methylammonium lead-iodide (CHNHPbI) upon compression
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler +3
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield,…
Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study
Oleg V. Yazyev, Ivano Tavernelli, Ursula Rothlisberger +1
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using fi…