Chemical physics
View article: Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles Open
Metal species with different size (single atoms, nanoclusters, and nanoparticles) show different catalytic behavior for various heterogeneous catalytic reactions. It has been shown in the literature that many factors including the particle…
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Materials Science Forum Open
The effect of grain size on the deformation twinning and de-twinning in a nanocrystalline Ni-Fe alloy was investigated using transmission electron microscopy. Specimens with different grain sizes were obtained by severely deforming an elec…
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Platinum single-atom and cluster catalysis of the hydrogen evolution reaction Open
Platinum-based catalysts have been considered the most effective electrocatalysts for the hydrogen evolution reaction in water splitting. However, platinum utilization in these electrocatalysts is extremely low, as the active sites are onl…
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Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations Open
In this paper, the trapping of ammonia molecules into a clathrate structure has been investigated by means of Grand Canonical Monte Carlo simulations, performed at three different temperatures (100, 150, and 180 K) relevant for the astroph…
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density Open
A new model for reference electron densities, really getting rid of interactions.
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Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions** Open
Graphically revealing interaction regions in a chemical system enables chemists to quickly recognize where significant interactions have formed. Reduced density gradient (RDG) has already been widely employed in literatures to visually exh…
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New tolerance factor to predict the stability of perovskite oxides and halides Open
Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.
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Janus Monolayer Transition-Metal Dichalcogenides Open
The crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe2, the top layer of selenium atoms i…
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Extended <span>tight‐binding</span> quantum chemistry methods Open
This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase. The theory is derived from a density functi…
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Charge-Carrier Mobilities in Metal Halide Perovskites: Fundamental Mechanisms and Limits Open
Perovskite photovoltaic cells have seen a remarkable rise in power conversion efficiencies over a period of only a few years. Much of this performance is underpinned by the favorable charge-carrier mobilities in metal halide perovskites (M…
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<i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems Open
The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted fr…
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Overview of Ice Nucleating Particles Open
Ice particle formation in tropospheric clouds significantly changes cloud radiative and microphysical properties. Ice nucleation in the troposphere via homogeneous freezing occurs at temperatures lower than −38°C and relative humidity with…
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Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics Open
Optimizing surface passivation Unproductive charge recombination at surface defects can limit the efficiency of hybrid perovskite solar cells, but these defects can be passivated by the binding of small molecules. Wang et al. studied three…
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Single-Atom Catalysts across the Periodic Table Open
Isolated atoms featuring unique reactivity are at the heart of enzymatic and homogeneous catalysts. In contrast, although the concept has long existed, single-atom heterogeneous catalysts (SACs) have only recently gained prominence. Host m…
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High Defect Tolerance in Lead Halide Perovskite CsPbBr<sub>3</sub> Open
The formation energies and charge-transition levels of intrinsic point defects in lead halide perovskite CsPbBr3 are studied from first-principles calculations. It is shown that the formation energy of dominant defect under Br-rich growth …
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Valence and patterning of aromatic residues determine the phase behavior of prion-like domains Open
Not too sticky There is increasing evidence for a role of liquid-liquid phase separation (LLPS) in many cellular processes. Many proteins that undergo LLPS include prionlike domains (PLDs), which are enriched in polar amino acids and often…
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High entropy oxides for reversible energy storage Open
In recent years, the concept of entropy stabilization of crystal structures in oxide systems has led to an increased research activity in the field of “high entropy oxides”. These compounds comprise the incorporation of multiple metal cati…
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Two-dimensional sp <sup>2</sup> carbon–conjugated covalent organic frameworks Open
Conjugated covalent networks Although graphene and related materials are two-dimensional (2D) fully conjugated networks, similar covalent organic frameworks (COFs) could offer tailored electronic and magnetic properties. Jin et al. synthes…
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Defects Engineered Monolayer MoS<sub>2</sub> for Improved Hydrogen Evolution Reaction Open
MoS2 is a promising and low-cost material for electrochemical hydrogen production due to its high activity and stability during the reaction. However, the efficiency of hydrogen production is limited by the amount of active sites, for exam…
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Solvatochromic and Fluorogenic Dyes as Environment-Sensitive Probes: Design and Biological Applications Open
Fluorescent environment-sensitive probes are specially designed dyes that change their fluorescence intensity (fluorogenic dyes) or color (e.g., solvatochromic dyes) in response to change in their microenvironment polarity, viscosity, and …
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Recombination in Perovskite Solar Cells: Significance of Grain Boundaries, Interface Traps, and Defect Ions Open
Trap-assisted recombination, despite being lower as compared with traditional inorganic solar cells, is still the dominant recombination mechanism in perovskite solar cells (PSCs) and limits their efficiency. We investigate the attributes …
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Light Absorption and Energy Transfer in the Antenna Complexes of Photosynthetic Organisms Open
The process of photosynthesis is initiated by the capture of sunlight by a network of light-absorbing molecules (chromophores), which are also responsible for the subsequent funneling of the excitation energy to the reaction centers. Throu…
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Recent advances in twisted intramolecular charge transfer (TICT) fluorescence and related phenomena in materials chemistry Open
Twisted intramolecular charge transfer (TICT) is an electron transfer process that occurs upon photoexcitation in molecules that usually consist of a donor and acceptor part linked by a single bond.
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Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation Open
Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less specific electrostatic interactions, impart important properties to proteins. Modulation of the charges on the amino acids, e.g., by pH and by phosphorylat…
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On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system Open
Can new hybrid perovskites be predicted using the tolerance factor?
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The influence of the molecular packing on the room temperature phosphorescence of purely organic luminogens Open
Organic luminogens with persistent room temperature phosphorescence (RTP) have attracted great attention for their wide applications in optoelectronic devices and bioimaging. However, these materials are still very scarce, partially due to…
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Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations Open
The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and reaction space. The biasing potential given as a sum of Gaussian …
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Synthesis and Optical Properties of Lead-Free Cesium Tin Halide Perovskite Nanocrystals Open
Metal halide perovskite crystal structures have emerged as a class of optoelectronic materials, which combine the ease of solution processability with excellent optical absorption and emission qualities. Restricting the physical dimensions…
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Physical Principles Underlying the Complex Biology of Intracellular Phase Transitions Open
Many biomolecular condensates appear to form via spontaneous or driven processes that have the hallmarks of intracellular phase transitions. This suggests that a common underlying physical framework might govern the formation of functional…
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Photocatalytic Water Splitting: Quantitative Approaches toward Photocatalyst by Design Open
A widely used term, “photocatalysis”, generally addresses photocatalytic (energetically down-hill) and photosynthetic (energetically up-hill) reactions and refers to the use of photonic energy as a driving force for chemical transformation…