María Luisa San-Román

A Theoretical Study of the Hydration of Li+ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials

M. Carrillo-Tripp, I. Ortega‐Blake, J. Hérnandez-Cobos, 2006 .

Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations.

C. Zicovich-Wilson, F. Pascale, J. S. Durand-Niconoff, 2007, Journal of the American Chemical Society.

The influence of the DFT approach on the structure and relative stability of models for cellulose I allomorphs

C. Zicovich-Wilson, A. Navarrete-López, María Luisa San-Román, 2016, Theoretical Chemistry Accounts.

Host–Guest Stabilization of a Zeolite Strained Framework: In Situ Transformation of Zeolite MTW into the Less Dense and More Strained ITW

A. Rojas, M. A. Camblor, María Luisa San-Román, 2013 .

Ion hydration in nanopores and the molecular basis of selectivity.

M. Carrillo-Tripp, I. Ortega‐Blake, J. Hérnandez-Cobos, 2006, Biophysical chemistry.

Structure, Vibrational Analysis, and Insights into Host—Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations.

C. Zicovich-Wilson, F. Pascale, J. S. Durand-Niconoff, 2007 .