相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…

This research focused on synthesis, characterization and determination of biological activities of Fe$^{2+}$ Co$^{2+}$ and Ni$^{2+}$ complexes of a novel L- Tryptophan-Vanillin Schiff base ligand. They were synthesized and characterized by…

Surface enhanced Raman spectra of Phenylalanine (Phe) in Ag colloidal solution have been recorded for Phe solutions of different pH. Spectral line-shape analyses of the enhanced modes, at 1005, 1380 and 1582 cm-1, between pH 4.5 and 10.5,…

Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…

A new method allowing calculation of the stability of chelate complexes with Mg2+ ion in water have been developed. The method is based on two-stage scheme for the complex formation. The first stage is the ligand transfer from an arbitrary…

Classical molecular dynamics (MD) simulations and quantum chemical density functional theory (DFT) calculations have been employed in the present study to investigate the solvation of lithium cations in pure organic carbonate solvents…

We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…

On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic…

We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…

In this work, we investigate the excited-state solute and solvation structure of $\mathrm{[Ru(bpy)_3]^{2+}}$, $\mathrm{[Fe(bpy)_3]^{2+}}$, $\mathrm{[Fe(bmip)_2]^{2+}}$ and $\mathrm{[Cu(phen)_2]^{+}}$ (bpy=2,2'-pyridine;…

Phenylenediamine (PDA) was chosen as a coordinating, reducing, and capping agent to effectively direct growth and protect against oxidation of Cu nanowires (Cu NWs) in an aqueous solution. PDA was found to reduce Cu (II) to Cu (I) at room…

The ground-state spin arrangement and the bipartite entanglement within Cu$^{2+}$-Cu$^{2+}$ dimers across the magnetization process of the 4f-3d heterometallic coordination polymer [{Dy(hfac)$_2$(CH$_3$OH)}$_2${Cu(dmg)(Hdmg)}$_2$]$_n$…

Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…

We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex…

A combined theoretical and experimental study of the natural Cu(2+)-mineral callaghanite is presented. Its crystal structure features well separated Cu$_2$(OH)$_6$ structural dimers with weakly bonded carbonate groups and water molecules in…

We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical force-field based GULP code for modeling periodic solids and…

We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…

Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…

Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…

Membrane fluidity, well-known to be essential for cell functions, is obviously affected by copper. However, the underlying mechanism is still far from being understood, especially on the atomic level. Here, we unexpectedly observed that a…