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A smooth particle mesh Ewald method
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural ex...
Qualitative evaluation and research methods
PART ONE: CONCEPTUAL ISSUES IN THE USE OF QUALITATIVE METHODS The Nature of Qualitative Inquiry Strategic Themes in Qualitative Methods Variety in Qualitative Inquiry Theoretica...
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
HTSeq—a Python framework to work with high-throughput sequencing data
Abstract Motivation: A large choice of tools exists for many standard tasks in the analysis of high-throughput sequencing (HTS) data. However, once a project deviates from stand...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
Comparing the Areas under Two or More Correlated Receiver Operating Characteristic Curves: A Nonparametric Approach
Methods of evaluating and comparing the performance of diagnostic tests are of increasing importance as new tests are developed and marketed. When a test is based on an observed...
Cancer statistics, 2020
Abstract Each year, the American Cancer Society estimates the numbers of new cancer cases and deaths that will occur in the United States and compiles the most recent data on po...