Article citationsMore>>

Schöneboom, J.C., Cohen, S., Lin, H., Shaik, S. and Thiel, W. (2004) Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C-H Hydroxylation of Camphor by Cytochrome P450cam: Theory Supports a Two-State Rebound Mechanism. Journal of the American Chemical Society, 126, 4017-4034.
https://doi.org/10.1021/ja039847w

has been cited by the following article:

• TITLE: Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts

  AUTHORS: Carlos Tepech-Carrillo, Roxana Licona-Ibarra, J. Francisco Rivas-Silva, Antonio Flores-Riveros

  KEYWORDS: 1, 4-Dihydropyridine, Felodipine, Density Functional Theory, Fukui Functions

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.9 No.1, February 15, 2019

  ABSTRACT: In this study, Density Functional Theory including a dispersion correction is employed to model and analyze the structural, electronic and local reactivity of the (100) surface of felodipine. The surface energy calculated at the Generalized Gradient Approximation (GGA) level, along with plane waves as basis set and ultrasoft pseudopotentials, shows that the (100) surface is the most stable as compared to the (010) and (110) ones. In particular, we have focused on performing a quantitative study of the reactivity of the surface by means of the Fukui function and through the HOMO and LUMO populations. Our results can be related to some applications in the pharmaceutical chemistry of this compound.