The ORCA quantum chemistry program package
In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go ...
Publications
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359 publications
Best Practices for Developing and Validating Scales for Health, Social, and Behavioral Research: A Primer
Scale development and validation are critical to much of the work in the health, social, and behavioral sciences. However, the constellation of techniques required for scale dev...
The revised International Association for the Study of Pain definition of pain: concepts, challenges, and compromises
Abstract The current International Association for the Study of Pain (IASP) definition of pain as “An unpleasant sensory and emotional experience associated with actual or poten...
performance: An R Package for Assessment, Comparison and Testing of Statistical Models
A crucial part of statistical analysis is evaluating a model's quality and fit, or performance.During analysis, especially with regression models, investigating the fit of model...
On the Dangers of Stochastic Parrots
The past 3 years of work in NLP have been characterized by the development and deployment of ever larger language models, especially for English. BERT, its variants, GPT-2/3, an...
Photoinduced Electron Transfer from a Conducting Polymer to Buckminsterfullerene
Evidence for photoinduced electron transfer from the excited state of a conducting polymer onto buckminsterfullerene, C 60 , is reported. After photo-excitation of the conjugate...
Randomization, Bootstrap and Monte Carlo Methods in Biology
Modern computer-intensive statistical methods play a key role in solving many problems across a wide range of scientific disciplines. This new edition of the bestselling Randomi...
BEAST 2.5: An advanced software platform for Bayesian evolutionary analysis
Elaboration of Bayesian phylogenetic inference methods has continued at pace in recent years with major new advances in nearly all aspects of the joint modelling of evolutionary...
A Vision of 6G Wireless Systems: Applications, Trends, Technologies, and Open Research Problems
The ongoing deployment of 5G cellular systems is continuously exposing the inherent limitations of this system, compared to its original premise as an enabler for Internet of Ev...
Model-Based Clustering, Discriminant Analysis, and Density Estimation
Cluster analysis is the automated search for groups of related observations in a dataset. Most clustering done in practice is based largely on heuristic but intuitively reasonab...