Charge Arrangement Determines the Sensitivity of Aggregation Patterns between Peptide-Chains to the Surrounding Ionic Environment.

The molecular basis for the liquid-liquid phase separation (LLPS) behavior of various biomolecular components in the cell is the formation of multivalent and low-affinity interactions. When the content of these components exceeds a certain critical concentration, the molecules will spontaneously coalesce to form a new liquid phase; i.e.

Structural and spectral properties of Gas-phase FMg (n = 2-20) clusters based on DFT.

Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMg (n = 2-20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations showed that FMg has a structural diversity which is rarely reported in other magnesium-based clusters before. F atoms were always located in the outer layer of the Mg host clusters and only two or three Mg atoms surround it.

Divergent Fungal Community Dynamics of in Arid Environments.

Franch., an endangered species sparsely distributed in the mountainous and arid regions of southwest China, faces the critical challenge of adapting to these harsh conditions. Understanding the plant's strategies for survival and the precise roles played by soil fungal communities in this adaptation remains an area of limited knowledge.

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg ( = 2-12) Clusters.

Gas-phase NbMg ( = 2-12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg ( = 3-12) at each size are grown from two seed structures, i.e.

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg (n=2-12) clusters.

Structure, stability, charge transfer, chemical bonding, and spectroscopic properties of Ga atom-doped neutral Mg (n = 2-12) clusters have been systematically investigated by CALYPSO and density functional theory. All cluster structures are based on "tetrahedral" and "yurt-like" growth except for GaMg. The ground state isomer of GaMg with high symmetry structure is predicted to be the best-fit candidate for the "magic" cluster because of its excellent stability.

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMg ( = 2-12) Nanoclusters: DFT Study.

Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMg ( = 2-12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMg nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg and the highly symmetrical cage-like of AuMg. The relative stability study shows that AuMg has the robust local stability, followed by AuMg.

New potential stable structures of XMg (X = Ge, C, Sn; n = 2-12) clusters: XMg with high stability.

Several potential stable structures of X-doped magnesium (X = Ge, C, Sn) clusters have been fully investigated by using CALYPSO structure searching software together with density functional theory calculations. XMg (X = Ge, C, Sn; n = 3-7) clusters have similar geometric structure grows in tetrahedron, while the structures of XMg (X = Ge, C, Sn; n = 8-12) are based on a kind of tower-like geometry. Interestingly, the relative stability computations indicate that XMg (X = Ge, C, Sn) are more stable than other clusters, and thus can be identified as magic clusters.

Searching new structures of beryllium-doped in small-sized magnesium clusters: Be Mg (Q = 0, -1; n = 1-11) clusters DFT study.

Using CALYPSO method to search new structures of neutral and anionic beryllium-doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be Mg (Q = 0, -1; n = 2-11) clusters is performed. Based on the structural optimization, it is found that the Be Mg (Q = 0, -1) clusters are shown by tetrahedral-based geometries at n = 2-6 and tower-like-based geometries at n = 7-11. The calculations of stability indicate that Be Mg , Be Mg , and Be Mg clusters are "magic" clusters with high stability.

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si ( = 0, ±1; = 1-11) Clusters of Silicon-Magnesium Sensor Material.

By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when > 4, most stable isomers in Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si clusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge.