Original articles in indexed journals - Computational Biochemistry

Villà J, Truhlar DG. 3.Variational Transition State Theory without the Minimum-Energy Path. Theor Chem Acc 1997; 97: 317-23

1997

Original articles in indexed journals - Computational Biochemistry

Villà J, González-Lafont A, Lluch JM, Corchado JC, Espinosa-García J. Understanding the activation energy trends for the C2H4+OH -> C2H4OH reaction by using Canonical Variational Transition State Theory. J Chem Phys 1997; 107: 7266-74.

1997

Original articles in indexed journals - Computational Biochemistry

Villa-Freixa J, Gonzalez-Lafont A, Lluch JM. On kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation. J Phys Chem, 1996; 100: 19389-97

1996

Original articles in indexed journals - Computational Biochemistry

Villa-Freixa J, Gonzalez-Lafont A, Lluch JM, Bertran J. On the interpolation of the frequencies of vibrational models in variational transition state calculations: an adiabatic or diabatic scheme? Mol Phys, 1996; 89: 633-44

1996