Related papers: The Effect of Aqueous Medium on Nucleobase Shape R…
We have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the metastable states, we employed the newly…
We investigate microhydration effects on the three low-lying {\pi}* shape resonances of thymine using the Resonance via Pad\'e approach in combination with the DLPNO-EA-EOM-CCSD method. For isolated thymine, the calculated resonance…
In this work, the effect of amino acid environment on the nucleobase-centered anion radical shape resonances is investigated by employing uracil as a model system for pyrimidine base in RNA. Anionic uracil-glycine complexes have been used…
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…
A (diatomic) shape resonance is a metastable state of a pair of colliding atoms quasi-bound by the centrifugal barrier imposed by the angular momentum involved in the collision. The temporary trapping of the atoms' scattering wavefunction…
Microfluidics offer remarkable flexibility for in-flow analyte characterization and can even measure the mechanical properties of biological cells through the application of hydrodynamic forces. In this work, we present a new approach to…
The effect of smooth shape changes of metallic nanoparticles on localized surface plasmon resonances is assessed with a boundary integral equation method. The boundary integral equation method allows compact expressions of nanoparticle…
The incorporation of nanosilica in cementitious systems helps in accelerating the cement hydration process and early-stage formation of the main hydration product, that is, calcium silicate hydrate. Nanosilica reacts with the other key…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
The microhydration of rock salt (NaCl) molecules was investigated using high-resolution Penning ionization electron spectroscopy (PIES) in helium nanodroplets. Although model calculations predict that NaCl molecules are fully submerged…
In nanoparticle haloing, charged nanoparticles have been found to enhance the stability of colloidal suspensions by forming a non-adsorbing layer surrounding neutral colloids which induces an electrostatic repulsion between them. However,…
Quartz Crystal Microbalance with Dissipation monitoring (QCM-D) has become a major tool in the analysis of adsorption of nanometric objects, such as proteins, viruses, liposomes and inorganic particles from the solution. While in vacuum…
Here we show that in ultrasonic fields the phenomenon of reconversion of shear-modes into an effective compressional wave has a significant effect for bubbles in a medium viscosity liquid or weak gel. We present the consequent extra terms…
Optical phonons in nanoparticles with the randomness of interatomic bonds are considered both analytically and numerically. For weak dilute disorder two qualitatively different regimes of separated and overlapped levels are observed,…
It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
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…
This study presents a comprehensive computational investigation of magnetite nanoparticles, systematically evaluating a range of force fields against experimental results. We analyze the influence of particle size, temperature, and…
Inspired by the recent experimental signatures of relativistic hydrodynamics in graphene, we investigate theoretically the behavior of hydrodynamic sound modes in such quasi-relativistic fluids near charge neutrality, within linear…
The acoustic response of microbubbles (MBs) depends on their resonance frequency, which is dependent on MB size and shell properties. Monodisperse MBs with tunable shell properties are thus desirable for optimizing and controlling MB…