First principle investigations of helical polymers

Structure biopolymers with helical symmetry

Conductivity of DNA

F. Beleznay, F. Bogár and J. Ladik,
Charge Carrier Mobility in Quasi 1D Systems; Application to a Guanine Stack in Static Electric Field
J. Chem. Phys., 119 (11), 5690-5695 (2003)

A. Bende, F. Bogár, F. Beleznay, and J. Ladik
Calculation of the hole mobilities of the three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in presence of water and Na+ ions,
Phys. Rev. E, 78(6) 061923 (2008)

Structure of homopolypeptide helices

F. Bogár, Zs. Szekeres, F. Bartha, B. Penke, J. Ladik
Density functional study of infinite polyserine chains
Phys. Chem. Chem. Phys., 7, 2965 � 2969 (2005)


DNA

serine

Single wall carbon nanotubes

F. Bogár, T. Mező, J.W. Mintmire, F. Bartha, and
C. Van Alsenoy
Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress
Phys. Rev. B 72, 085452 (2005)

Nanotube

Elastic properties of quasi 1D polymers

F. Bartha, F. Bogár, A. Peeters, C. Van Alsenoy, V. Van Doren
Density-functional calculations of the elastic properties of some polymer chains,
Physical Review B 62, 10142-10150 (2000)