Alfred T. Andersson
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View article: An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation Open
Force fields (FFs) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized data sets…
View article: An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation
An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation Open
Force fields (FF) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized datasets a…
View article: Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields
Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields Open
Infrared spectroscopy can provide significant insight into the structures and dynamics of molecules of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theoretical calc…