相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find…
Triply Periodic Minimal Surface (TPMS) structures have emerged as a new class of porous materials with variable geometries and favourable transport properties, making them promising for reactor internals in chemical engineering. However,…
Nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) of Cu have been measured in a coupled spin dimers and chains compound Cu2Fe2Ge4O13. Cu NQR has also been measured in an isostructural material Cu2Sc2Ge4O13 including…
Among the different types of switchable molecular compounds, sublimable Fe(II) SCO molecules provide a suitable platform to develop smart devices that respond to external stimuli. Here we report the synthesis, crystallographic structure and…
Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy of $para$-fluorophenol (F-PhOH) and phenol…
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…
We consider the family of renormalizable scalar QFTs with self-interacting potentials of highest monomial $\phi^{m}$ below their upper critical dimensions $d_c=\frac{2m}{m-2}$, and study them using a combination of CFT constraints,…
Strongly correlated Fermi systems are fundamental systems in physics that are best studied experimentally, which until very recently have lacked theoretical explanations. This review discusses the construction of a theory and the analysis…
We obtain the electronic states and structures of two-dimensional cobalt oxides, Na$_{x}$CoO$_{2}$ (x=0, 0.35, 0.5 and 0.75) by utilizing the full-potential linear muffin-tin orbitals (FP-LMTO) methods, from which some essential electronic…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
A filamentary composite elaborated by cold drawing was processed by High Pressure Torsion (HPT). The nanostructure resulting from this severe plastic deformation (SPD) was investigated thanks to scanning electron microscopy, transmission…
Inspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate the stability and electronic properties of monolayer (ML) Fe-C compounds and pure Fe. According to our and others…
Special role in computer simulations of supercooled liquid and glasses is played by few general models representing certain classes of real glass-forming systems. Recently, it was shown that one of the most widely used model glassformers --…
We report on extensive molecular dynamics atomistic simulations of a \textit{meta}-substituted \textit{poly}-phenylacetylene (pPA) foldamer dispersed in three solvents, water \ce{H2O}, cyclohexane \ce{cC6H12}, and \textit{n}-hexane…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Three isostructural cyano-bridged heptanuclear complexes, [{CuII(saldmen)(H2O)}6{MIII(CN)6}](ClO4)3$\cdotp$8H2O (M = FeIII 2; CoIII, 3; CrIII 4), have been obtained by reacting the binuclear copper(II) complex,…
There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we perform a series of molecular dynamics (MD) simulations using a partially…
As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…