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Probing the Structural Evolution and Stabilities of LiBn− (n=2–12) Clusters
In this study, the crystal structure analysis by particle swarm optimization (CALYPSO) was used to search the structure of negative LiB n − (n = 2–12)...
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Studies on the structural and electronic characteristics of alkaline-earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions
Divalent metal clusters, such as alkaline-earth metal clusters, have drawn extensive attention because of the appealing size-evoked nonmetal-to-metal...
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Probing the Structural Evolution, Stabilities and Properties of LiBn (n = 2–12) Clusters
In this paper, we used CALYPSO program which is conjuncted with DFT to investigate Li doped small-sized neutral B n clusters. From ground-state and...
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Structure and Electronic Properties of Neutral and Anionic X-Doped Medium-Sized Mg16 (X = Co, Fe, Ni) Clusters
Projects about magnesium-based doped of transition metal have constantly attracted much attention in cluster science, while the research of Co, Fe,...
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Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study
A detailed comprehensive theoretical study on the structures, electronic and spectroscopic properties of GeMg n + (n = 2–12) clusters has been reported...
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B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity
A quantum chemical calculation was performed to investigate the structural and bonding properties of B 6 C 8 − anion and B 6 C 8 neutral. The geometries of...
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The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit
Silicon clusters doped with transition-metal (TM) atoms not only can hold stable fullerene-like structures, but also can exhibit unique electronic...
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Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption
The catalytic function of metal nanoclusters has attracted much attention because of their specific activity and selectivity. The structures of metal...
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First Principles Search for Novel Ultrahard High-Density Carbon Allotropes: Hexagonal C6, C9, and C12
AbstractHexagonal carbon allotropes C 6 , C 9 , and C 12 with qtz , sta and lon topologies, respectively, were predicted on the basis of crystal chemistry...
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In Situ Sensing: Ocean Gliders
The chapter begins with a description of ocean gliders, their purpose, and applications in operational oceanography and discussion about the...
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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method
The particle swarm optimization method is used to search for the isomers of (BN) 6 cluster, then the selected possible lower energy isomers are...
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Volatile profiles of 47 monovarietal cloudy apple juices from commercial, old, red-fleshed and scab-resistant apple cultivars
This study provides cultivar-specific metabolic fingerprints of volatile organic compounds in the headspace of cloudy apple juices. Cloudy juices...
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Coconut Water: The Way Forward
Despite the abundance of many coconut-based products in the export basket, none matches the popularity of TCW as an all-natural electrolyte drink in...
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First principles study of dense and metallic nitric sulfur hydrides
Studies of molecular mixtures containing hydrogen sulfide (H 2 S) could open up new routes towards hydrogen-rich high-temperature superconductors under...
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Maternal diet during pregnancy and intestinal markers are associated with early gut microbiota
BackgroundDiet has an important role in host–microbiome interplay, which may result in intestinal permeability changes and physiopathological effects...
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Impact of dietary fructooligosaccharides (FOS) on murine gut microbiota and intestinal IgA secretion
Fructooligosaccharides (FOS) are considered as prebiotics and are well known for their health-promoting properties, including antitumor,...
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Combined effects of BARLEYmax and cocoa polyphenols on colonic microbiota and bacterial metabolites in vitro
BARLEYmax, a barley variety, and cocoa polyphenols (CPPs) have been reported to affect bacterial metabolites in the colon. This study aimed to...
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Structural and Electronic Properties of Small Stoichiometric (Li2O2)n Clusters and Relevance to Li–O2 Batteries
Stoichiometric (Li 2 O 2 ) n clusters ( n = 1–6) were systematically studied by density functional theory calculations with hybrid B3LYP functional. The...
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RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability
A series of Be 3 B 3 + and its rare gas (Rg) containing complexes Rg n Be 3 B 3 + (Rg = He–Rn, n = 1–6) have been predicted theoretically using the B3LYP, MP2,...
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Structure and Properties of 1237 Low-Lying Isomers of Magnesium Clusters Mgn (n = 2–32) Predicted with the DFT Global Optimization
The global structure optimizations were carried out for the clusters Mg n ( n = 2–32) at the DFT (BP86/6-31G*) level of theory. The binding energies,...
