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- Vrije Universiteit AmsterdamNL7 papers
- Constructor UniversityDE4 papers
- Leipzig UniversityDE3 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Uppsala UniversitySE2 papers
- Budapest University of Technology and EconomicsHU1 paper
- Daresbury LaboratoryGB1 paper
- Ghent UniversityBE1 paper
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- Institute for Atomic and Molecular PhysicsNL1 paper
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- Laboratoire de Cristallographie, Résonance Magnétique et ModélisationsFR1 paper
12 papers
On the Effectiveness of Microservices Tactics and Patterns to Reduce Energy Consumption: An Experimental Study on Trade-Offs
Xingwen Xiao, Chushu Gao, Justus Bogner
Context: Microservice-based systems have established themselves in the software industry. However, sustainability-related legislation and the growing costs of energy-hungry softwar…
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…
PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials
Yunqi Shao, Matti Hellström, Pavlin D. Mitev +2
Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials. De…
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear v…
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how…