Pere Constans
Research Interests:
Quantum Chemistry
Numerical Algorithms
Molecular and Macromolecular Similarity
Selected & Recent Publications:
P. Constans and G. E. Scuseria. The Laplace transform perturbative triples
correction ansatz. (submitted, Collection of Czechoslovak Chemical Communications).
P. Constans. Linear Scaling Approaches to Quantum Macromolecular Similarity:
Evaluating the Similarity Function. Journal of Computational Chemistry,
23, 1305-1313 (2002).
P. Constans, P. Y. Ayala, and G. E. Scuseria. Scaling reduction of the
perturbative triples correction (T) to coupled cluster theory via Laplace
transform formalism. Journal of Chemical Physics, 113, 10451-10458
(2000).
P. Constans, L. Amat, and R. Carbó-Dorca. Toward a global maximization
of the molecular similarity function: Superposition of two molecules. Journal
of Computational Chemistry, 18, 826-846 (1997).
P. Constans and R. Carbó. Atomic Shell Approximation: Electron density
fitting algorithm restricting coefficients to positive values. Journal
of Chemical Information and Computer Sciences, 35, 1046-1053 (1995).