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cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner

Journal of Computational Chemistry · 20076,082 citations

Computational Chemistry

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THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

Shankar Kumar, John M. Rosenberg, Djamal Bouzida +2 more

Journal of Computational Chemistry · 19926,893 citations

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