The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

The scope of this review is the nature and dynamics of the singlet excited electronic states
created in nucleic acids and their constituents by UV light. Interest in the UV photochemistry …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

An efficient method for optimizing single-determinant wave functions of medium and large
systems is presented. It is based on a minimization of the energy functional using a new set …

The DNA molecule, well known from biology for containing the genetic code of all living
species, has recently caught the attention of chemists and physicists. A major reason for this …

We present a comprehensive first-principles study of the ballistic transport properties of low-
dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in …

A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a
large molecule at ab initio level of theory based on fragment set cardinality is presented …

DNA forms a self-assembled structure that we can control by programming the base
sequence, thus has the potential as a bottom-up material for nano-templates and nano …

▪ Abstract Carbon nanotubes functionalized with biological molecules (such as protein
peptides and nucleic acids) show great potential for application in bioengineering and …

YA Berlin, IV Kurnikow, D. Beratan, MA Ratner, AL Burin: DNA Electron Transfer Processes:
Some Theoretical Notions; N. Rosch, AA Voityuk: Quantum Chemical Calculation of Donor …