Related papers: Hyperconjugative Effect on the Electronic Wavefunc…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities…
An extensive series of neutron diffraction experiments and molecular dynamics simulations has shown that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.…
Ethanol (CH3CH2OH) has been detected in interstellar ices within regions associated with the early stages of star and planet formation. Its solid-phase pathways can lead to diverse conditions that can significantly influence its…
It is known that in contrast to homogeneous ferromagnetism helical magnetism is compatible with superconductivity and causes only weak suppressive effect on superconducting critical temperature. Despite this fact it induces p-wave triplet…
We observed an ultra-strong photovoltaic effect induced by resonant intersubband absorption of microwaves in a two-dimensional electrons system on the surface of liquid helium. The effect emerges in the regime of microwave-induced vanishing…
Ethanol is a common protein crystallization agent, precipitant, and denaturant, but also alters the dielectric properties of solutions. While ethanol-induced unfolding is largely ascribed to its hydrophobic parts, its effect on protein…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…