The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept quantum information. Even though this defect has been known long time, its electronic structure and other properties have not yet explored detail. We study of through density functional theory within local approximation by using supercell calculations. While strictly applicable ground state properties, we are able to give an estimate energy sequence excited states defect. also calculate...

We develop force field parameters for the divalent cations Mg2+, Ca2+, Sr2+, and Ba2+ molecular dynamics simulations with simple point charge-extended (SPC/E) water model. follow an approach introduced recently optimization of monovalent ions, based on simultaneous single-ion ion-pair properties. consider solvation free energy as relevant property. As a probe properties we compute activity derivatives salt solutions. The ionic fields is done in two consecutive steps. First, cation determined...

Using molecular dynamics (MD) simulations in conjunction with the SPC/E water model, we optimize ionic force-field parameters for seven different halide and alkali ions, considering a total of eight ion-pairs. Our strategy is based on simultaneous optimizing single-ion ion-pair properties, i.e., first fix ion-water solvation free energies, second step determine cation-anion interaction (traditionally given by mixing or combination rules) Kirkwood-Buff theory without modification parameters....

We present a multiscale approach to the modeling of polymer dynamics in presence fluid solvent. The combines Langevin molecular (MD) techniques with mesoscopic lattice Boltzmann (LB) method for solvent dynamics. A unique feature is that hydrodynamic interactions between solute macromolecule and aqueous are handled explicitly, yet computationally tractable way due dual particle‐field nature LB solver. suitability LB‐MD demonstrated problem fast translocation through nanopore. also provide an...

We investigate the process of biopolymer translocation through a narrow pore using multiscale approach which explicitly accounts for hydrodynamic interactions molecule with surrounding solvent. The simulations confirm that coupling correlated molecular motion to hydrodynamics results in significant acceleration process. Based on these results, we construct phenomenological model incorporates statistical and dynamical features predicts power-law dependence time polymer length an exponent...

Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for ions. To resolve fine differences between ions same valence and roughly similar size in particular to correctly describe ion-specific effects, it is clear that accurate are necessary. In past, optimization strategies either considered single-ion properties (such as solvation free energy at infinite dilution or ion-water structure) ion-pair (in form ion-ion distribution functions). this paper...

Recent experiments demonstrated a highly controlled synthesis of in-plane graphene/hexagonal boron nitride heterostructures, thereby paving the way for development new category hybrid 2D nanodevices with different interfaces.

DNA molecules can electrophoretically be driven through a nanoscale opening in material, giving rise to rich and measurable ionic current blockades. In this work, we train machine learning models on experimental blockade data from nucleotide translocation 2D pores of different diameters. The aim the resulting classification is enhance read-out efficiency identity providing pathways toward error-free sequencing. We propose novel method that at same time reduces traces few physical descriptors...

Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and ideal strength of tetrahedral amorphous carbon nanocomposite containing diamond crystallites, two hardest materials. It is found that in nanocomposites, under tensile or shear load, occurs intergrain so their similar to pure phase. The onset takes place at weakly bonded $s{p}^{3}$ sites matrix. On other hand, nanodiamond inclusions significantly enhance elastic moduli, which approach those diamond.

Abstract The interest in polynucleotide translocation through nanopores has moved from purely biological to the need of realizing nanobiotechnological applications related personalized genome sequencing. Polynucleotide is a process which biomolecules, like DNA or RNA, are electrophoretically driven narrow pore and their passage can be monitored by change ionic current pore. Such process, will described here offers very promising technology aiming at ultra‐fast low‐cost sequencing DNA, though...

We show that synthetic Hachimoji nucleobases can be reliably sensed by analysing the strength and duration of characteristic electrical signals generated when their presence in a nanopore modulates conductance an adjacent carbon wire.

We present a detailed description of biopolymer translocation through nanopore in the presence solvent using an innovative multiscale methodology that treats at microscopic scale as combined with self-consistent mesoscopic for fluid dynamics. report evidence quantized current blockade depending on folding configuration and offer information role hydrodynamic correlations speeding up process.

Atomistic molecular dynamics simulations of aqueous ionic liquid mixtures were performed in order to compare the resulting Kirkwood–Buff integrals with experimental data and corresponding derived by an inverse approach.

Modified tiny hydrogen-terminated diamond structures, known as diamondoids, show a high efficiency in sensing DNA molecules. These cages, recently proposed, could offer functionalization possibilities for gold junction electrodes. In this investigation, we report on diamondoid-functionalized electrodes, showing that such device would have potential and sequencing DNA. The smallest diamondoid including an amine modification was chosen the functionalization. Here, quantum tunneling signals...

This work investigates the influence of uncharged interfaces on distribution water molecules in three aqueous dialkylimidazolium-based ionic liquid mixtures at various concentrations. The results are based atomistic molecular dynamics (MD) simulations supported by sum-frequency generation (SFG) experiments. All outcomes highlight an entropically driven accumulation front with slight, but technologically relevant differences. Our findings reveal that local density depends crucially mole...

We derive the coarse-grained interactions between DNA nucleotides from ab initio total-energy calculations based on density functional theory (DFT). The take into account base and sequence specificity, are decomposed physically distinct contributions that include hydrogen bonding, stacking interactions, backbone, backbone-base interactions. interaction energies of each contribution calculated DFT for a wide range configurations fitted by simple analytical expressions use in model, which...

Adsorption energy: an efficient descriptor for prediction of single-atom adsorption on 2D TMDs.

Self-assembled diamondoid monolayers on metal surfaces are strongly adsorbed through N-heterocyclic carbene molecules. The selective tuning of the work function and charge transfer in these materials make them ideal candidates electronics applications.

A machine learning model for predicting the critical temperature of novel superconductors is proposed. The novelty this approach based solely on choice ab initio features, that is, descriptors directly and related to electronic atomic information single elements chemically bond form superconductors. We could show selecting such as electron concentration in materials electronegativity from available superconductor data, allows a significant reduction dimensionality. At same time, provides...

The potential of a two-dimensional (2D) molybdenum disulfide (MoS2) lateral heterostructure in sensing small gas molecules is being assessed on the basis quantum mechanical calculations. This combines two phases MoS2, namely, metallic ribbon embedded within semiconducting MoS2 phase. In this work influence electronic structure 2D material due to adsorption investigated. Specifically, NO, NO2, O2, CO, and CO2 studied. Overall, gas-specific peaks features could be clearly revealed, while...

Monte Carlo simulations, supplemented by ab initio calculations, shed light onto the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction embedded nanocrystals with host matrix is shown to determine in a large degree relative energy differences among carbon phases. Diamonds are stable structures matrices ${\mathrm{sp}}^{3}$ fraction over 60%. Schwarzites low-coordinated networks. Other ${\mathrm{sp}}^{2}$-bonded metastable.