Skip to main content
padlock icon - secure page this page is secure

Open Access Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science

Download Article:
 Download
(PDF 98.2 kb)
 
Recent formal developments and applications of the 'freeze-and-conquer' strategy proposed by Wesolowski and Warshel in 1993 to study large systems at quantum mechanical level are reviewed. This universal approach based on density functional theory allows one to link, via the orbital-free embedding potential, two parts of a larger system described at different levels of accuracy leading thus to significant savings in computational costs. As a result, applicability of conventional methods of quantum chemistry can be extended to even larger systems. It is shown that the 'freeze-and-thaw' approach applying the first-principles based approximation to the orbital-free embedding potential recently developed in our group provides a powerful and universal technique to study such embedded molecules (or molecular complexes), which are not linked with their microscopic environment by covalent bonds.

32 References.

No Supplementary Data.
No Article Media
No Metrics

Keywords: DENSITY FUNCTIONAL THEORY; EMBEDDING; NON-COVALENT INTERACTIONS; PHYSISORPTION; SOLVATION

Document Type: Research Article

Publication date: December 1, 2002

More about this publication?
  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Information for Advertisers
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more