相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…
Disordered hyperuniform many-body systems are exotic states of matter with novel optical, transport, and mechanical properties. These systems are characterized by an anomalous suppression of large-scale density fluctuations compared to…
A model of a Fermi liquid with the fermion condensate (FC) is applied to the consideration of quasiparticle excitations in high temperature superconductors, in their superconducting and normal states. Within our model the appearance of the…
High resolution X-ray scattering measurements on single crystal Tb2Ti2O7 reveal finite structural correlations at low temperatures. This geometrically frustrated pyrochlore is known to exhibit a spin liquid, or cooperative paramagnetic…
Two dimensional pi conjugated metal porphyrin covalent organic frameworks were produced in aqueous solution on an iodine-modified Au(111) surface by on site azomethine coupling of Fe(III) 5,10,15,20 tetrakis(4 aminophenyl)porphyrin (FeTAPP)…
Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe$^+$ ion with linear coordination, actively…
Samples consisting of one ferromagnetic and one diamagnetic component which are immiscible at the thermodynamic equilibrium (Co-Cu, Fe-Cu, Fe-Ag) are processed by high-pressure torsion at various compositions. The received microstructures…
Remote plasma-assisted vapour deposition under nitrogen (RPAVD-N2) is introduced as a single-step, solvent-free, room-temperature strategy to integrate iron(II) phthalocyanine (FePc) into carbon nanofiber (CNF) scaffolds for…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
In a recent work we proposed a coarse-grained methodology for studying the response of peptides when simulated at different values of pH; in this work we extend the methodology to analyze the pH-dependent behavior of coiled coils. This…
Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics simulation approaches appropriate for the study of complex systems. This paper examines the use…
The organic spinterface describes the spin-polarized properties that develop, due to charge transfer, at the interface between a ferromagnetic metal (FM) and the molecules of an organic semiconductor. Yet, if the latter is also magnetic…
We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane…
The particle motion associated to the {\alpha}-relaxation in supercooled liquids is still challenging scientists due to its difficulty to be probed experimentally. By combining synchrotron techniques, we found the existence of microscopic…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
The dynamics of the conjugated polymers poly(9,9-dioctylfluorene) (PF8) and poly(9,9-didodecylfluorene) (PF12), differing by the length of their side chains, is investigated in the amorphous phase using the quasielastic neutron scattering…
In this paper, we study an integrable system with both quadratic and cubic nonlinearity: $m_t=bu_x+1/2k_1[m(u^2-u^2_x)]_x+1/2k_2(2m u_x+m_xu)$, $m=u-u_{xx}$, where $b$, $k_1$ and $k_2$ are arbitrary constants. This model is kind of a cubic…
Individual Kekule valence structures of biphenylene and related hydrocarbons are comparatively studied in respect of their total pi-electron energies and thereby relative stabilities. These structures are modeled as sets of…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
A series of new flow observables mixed harmonic multi-particle cumulants (MHC), which allow for the first time to quantify the correlations strength between different order of flow coefficients with various moments, was investigated using…
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number ($k$) dependence of the mean squared…