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Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Atomic force microscopy (AFM) nanomanipulation has been viewed as a deterministic method for the assembly of plasmonic metamolecules because it enables unprecedented engineering of clusters with exquisite control over particle number and…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
We propose a novel approach to detect the binding between proteins making use of the anomalous diffraction of natively present heavy elements inside the molecule 3D structure. In particular, we suggest considering sulfur atoms contained in…
We report the synthesis of complex salts made from the cationic surfactant dodecyltrimethyl-ammonium and diblock copolymers poly(acrylic acid)-block-poly(acrylamide) of different molecular weights. In water, the complex salts self-assemble…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…
Discrete particle simulations are used to model segregation in granular mixtures of three different particle species in a horizontal rotating drum. Axial band formation is observed, with medium-size particles tending to be located between…
Properties and applications of a plasmonic cross-shaped nano-antenna is presented and compared to those of array of holes. A simple analytical model based on the superposition of waves are proposed and compared to the numerical results. A…
The analysis of the data on the reactions $^4$Hep -> pppnn and $^4$Hep -> dppn obtained at the 2-m ITEP liquid-hydrogen bubble chamber exposed to beams of $^4$He nuclei with momenta of 2.7 and 5 GeV/c revealed a narrow structures in the…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
An RNA molecule is structured on several layers. The primary and most obvious structure is its sequence of bases, i.e. a word over the alphabet {A,C,G,U}. The higher structure is a set of one-to-one base-pairings resulting in a…
Azimuthal structures emerging in beam-generated partially magnetized plasmas are investigated using three-dimensional particle-in-cell/Monte Carlo collision simulations. Two distinct instability regimes are identified at low pressures. When…
We report the synthesis and theoretical investigations of three novel pseudo-peptide molecules derived from 2-amino-2-(1H-indole-2-yl) acetamides. The compounds were subjected to spectroscopic characterization ($^1$H, $^{13}$C-NMR and MS)…
The non-symmetrized hyperspherical harmonics method for a three-body system, composed by two particles having equal masses, but different from the mass of the third particle, is reviewed and applied to the $^3$H, $^3$He nuclei and…
This is the second in a series of papers in which we investigate ideal triangulations of the interiors of compact 3-manifolds with tori or Klein bottle boundaries. Such triangulations have been used with great effect, following the…
We present an analytic theory for the optical properties of ellipsoidal plasmonic particles covered by anisotropic molecular layers. The theory is applied to the case of a prolate spheroid covered by chromophores oriented parallel and…
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
C$_3$P$^-$ is analogous to the known interstellar anion C$_3$N$^-$ with phosphorus replacing the nitrogen in a simple step down the periodic table. In this work, it is shown that C$_3$P$^-$ is likely to possess a dipole-bound excited state.…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and at (293.15-303.15) K, are reported for the binary systems N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA), + N-butylbutan-1-amine (DBA), + butan-1-amine (BA) or +…