D. Van Neck

Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes

P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier
Poster

Conference / event / venue 

EUCO-CC4, 4th European Conference on Computational Chemistry
Assisi, Italy
Sunday, 1 September, 2002 to Friday, 6 September, 2002

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier
Poster

Conference / event / venue 

11th International Conference on Theoretical Aspects of Catalysis
Berlin, Germany
Sunday, 11 June, 2006 to Wednesday, 14 June, 2006

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