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Understanding how soft matter systems, including biological ones, can develop collective electromagnetic phenomena under external fields at ambient conditions remains a central challenge, as thermal fluctuations are generally expected to…
Deep Inelastic Neutron Scattering provides a means of directly and accurately measuring the momentum distribution of protons in water, which is determined primarily by the protons ground state wavefunction. We find that in water confined on…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
Ultranonocrystalline diamond/hydrogenated amorphous carbon composite thin films consist of three different components; ultrananocrystalline diamond crystallites, hydrogenated amorphous carbon, and grain boundaries between them. Since grain…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
The frequency dependence of soil electromagnetic properties contain valuable information of the porous material due to strong contributions to the dielectric relaxation behavior by interactions between aqueous pore solution and mineral…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
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…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
We study electrostatic correlations in structured solvents confined to nanoscale systems. We derive variational equations of Netz-Orland type for a model liquid composed of finite size dipoles. These equations are solved for both dilute…
In metallic samples of small enough size and sufficiently strong momentum-conserving scattering, the viscosity of the electron gas can become the dominant process governing transport. In this regime, momentum is a long-lived quantity whose…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…