1 citations · 3 across the 7 of their papers we have counts for
7 papers
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan +2
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmet…
Benchmarking semi-empirical quantum chemical methods on liquid water
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh +6
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water…
PECVD and PEALD on polymer substrates (Part II): Understanding and tuning of barrier and membrane properties of thin films
Teresa de los Arcos, Peter Awakowicz, Marc Böke +19
This feature article presents insights concerning the correlation of PECVD and PEALD thin film structures with their barrier or membrane properties. While in principle similar prec…
PECVD and PEALD on polymer substrates (part I): Fundamentals and analysis of plasma activation and thin film growth
Teresa de los Arcos, Peter Awakowicz, Jan Benedikt +17
This feature article considers the analysis of the initial states of film growth on polymer substrates. The assembled results are based on the cooperation between research groups i…
Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks
Ata Madanchi, Michael Kilgour, Frederik Zysk +2
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Tradition…
Nuclear quantum effects on the vibrational dynamics of the water-air interface
Deepak Ojha, Andrés Henao, Frederik Zysk +1
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The i…
Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
Jure Gujt, Peter Zimmer, Frederik Zysk +4
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS in water are presented. The first…