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JCC
2010
79views more  JCC 2010»
13 years 3 months ago
Transition state theory with Tsallis statistics
Wolfgang Quapp, Alraune Zech
JCC
2010
79views more  JCC 2010»
13 years 3 months ago
MOLCAS 7: The Next Generation
Francesco Aquilante, Luca De Vico, Nicolas Ferr&ea...
JCC
2010
116views more  JCC 2010»
13 years 3 months ago
A comment to the nudged elastic band method
: The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to...
Wolfgang Quapp, Josep Maria Bofill
JCC
2010
105views more  JCC 2010»
13 years 3 months ago
Fast determination of the optimal rotational matrix for macromolecular superpositions
: Finding the rotational matrix that minimizes the sum of squared deviations between two vectors is an important problem in bioinformatics and crystallography. Traditional algorith...
Pu Liu, Dimitris K. Agrafiotis, Douglas L. Theobal...