A1 publication Journal title Computational and Theoretical Chemistry Publication date January 2013 Volume, issue & page range or art. n 1003, (2013), 50-54. Year 2013 Authors van Aggelen H.; Verstichel B.; Acke G.; Degroote M.; Bultinck P.; Ayers P. W.; Van Neck D. DOI http://dx.doi.org/10.1016/j.comptc.2012.09.036