Related papers: Electron Attachment to DNA and RNA Nucleobases: An…
We have studied the effect of amino acids on electron attachment properties of DNA nucleobases, taking cytosine as a model system. The equation of motion coupled cluster theory with an extended basis set has been used to simulate the…
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic…
We have studied the effect of zwitterionic form of the amino acid on the electron attachment to DNA using thymine glycine as a model system. The electron attachment to thymine in the presence of glycine takes place through a "doorway…
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…
Calculations are carried out to determine elastic scattering cross sections and resonance energies for low energy electron impact on uracil and on each of the DNA bases (thymine, cytosine, adenine, guanine), for isolated molecules in their…
We systematically examine all the tight-binding parameters pertinent to charge transfer along DNA. The $\pi$ molecular structure of the four DNA bases (adenine, thymine, cytosine, and guanine) is investigated by using the linear combination…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…
In this work we report a computational study of the vibrational features of four different nucleobases employing the divide-and-conquer semiclassical initial value representation molecular dynamics method. Calculations are performed on…
Samples suitable for electron diffraction studies must satisfy certain characteristics such as having a thickness in the range of 10 - 100 nm. We report, to our knowledge, the first successful synthesis technique of nanometer-thin sheets of…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs,…
One of the most important properties influencing the chemical behavior of an element is the energy released with the addition of an extra electron to the neutral atom, referred to as the electron affinity (EA). Among the remaining elements…
Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for complex heavy atoms and fullerene molecules are characterized generally by ground, metastable, and excited negative-ion formation, shape resonances and…
Aptamers are single stranded DNA, RNA or peptide sequences having the ability to bind a variety of specific targets (proteins, molecules as well as ions). Therefore, aptamer production and selection for therapeutic and diagnostic…
In this work, we investigated the influence of base pairing and {\pi}-{\pi} stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Resonance positions and widths are computed using a…
We model the electron clouds of nucleic acids in DNA as a chain of coupled quantum harmonic oscillators with dipole-dipole interaction between nearest neighbours resulting in a van der Waals type bonding. Crucial parameters in our model are…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…