Skip to content.


search  |  internal  |  deutsch
Personal tools
TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

For a complete list, check out Google Scholar.

prev/next pubs | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996



Modeling charge transport in DNA using multi-scale methods

T. Kubar, R. Gutierrez, U. Kleinekathöfer, G. Cuniberti, M. Elstner

Phys. Status Solidi B, to be published (2013)

Despite great efforts in the experimental and theoretical investigation of charge migration in DNA oligomers, no unified explanation of the microscopic mechanisms governing charge transfer/transport has been achieved up to date. The complexity of this bio-molecule as well as the variety of factors that influence charge transfer/transport (solvent, base dynamics, nucleobase sequence, metal-molecule contact) make the available experimental data difficult to analyze unambiguously. Thus, theory and computation play a prominent role by guiding experimental studies and providing them with well-defined predictions concerning the role of all these factors. A fundamental problem in such systems is the strong coupling of electronic and structural degrees of freedom, which makes a treatment based on standard perturbation theory unfeasible in general. This review focuses on various methodological approaches to which the authors have strongly contributed. The advantage of these approaches relies on an efficient combination of accurate electronic structure calculations, classical molecular dynamics, and charge transport approaches, to describe charge migration in complex (bio)molecular systems.

online .pdf paper (for personal use only)online .pdf paper (for personal use only)
doi absolute link10.1002/pssb.201349148
online abstract at the publisher site
export BibTeX citation (txt file)
export EndNote citation (ris file)

prev/next 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996


last modified: 2017.06.22 Do
author: webadmin

Prof. Dr. Gianaurelio Cuniberti
Ms Sylvi Katzarow
phone: +49 (0)351 463-31420
fax: +49 (0)351 463-31422
postal address:
Institute for Materials Science
TU Dresden
01062 Dresden, Germany
visitors and courier address:
HAL building
TU Dresden
Hallwachsstr. 3
01069 Dresden, Germany
Max Bergmann Center
TU Dresden
Budapester Str. 27
01069 Dresden, Germany