V. Van Speybroeck

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants

E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier
Poster

Conference / event / venue 

9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics
Madrid, Spain
Monday, 10 September, 2001 to Friday, 14 September, 2001

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

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