"Thermal and solvent effects on the coordination structure of LiA1H4: A computational study" (2002) Asciutto, E.; Crespo, A.; Estrin, D.A. Chemical Physics Letters. 353(1-2):178-184

"Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods" (2002) Scherlis, D.A.; Estrin, D.A. International Journal of Quantum Chemistry. 87(3):158-166

"Reaction pathways of 2,2,2-trifluoroethylamine and n-butylamine with [Ru(bpy)2(NO)Cl]2+" (2002) Di Salvo, F.; Crespo, A.; Estrin, D.A.; Doctorovich, F. Tetrahedron. 58(21):4237-4244

"Molecular relaxation and metalloenzyme active site modeling" (2002) Scherlis, D.A.; Martí, M.A.; Ordejón, P.; Estrin, D.A. Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology. 90(4-5):1529-1535

"Environment effects on chemical reactivity of heme proteins" (2002) Scherlis, D.A.; Martí, M.A.; Ordejón, P.; Estrin, D.A. International Journal of Quantum Chemistry. 90(4-5):1505-1514

"Electronic spectra of indolyl radicals: A time-dependent DFT study" (2002) Crespo, A.; Turjanski, A.G.; Estrin, D.A. Chemical Physics Letters. 365(1-2):15-21