On Lewis acidity/basicity and hydrogen bonding in the equation-of-state approach

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Wind-blown dust can affect the acidity of all particles, impacting a series of related chemical processes. In this work, we use a wind-blown dust emissions model along with the hybrid version of aerosol dynamics in the PMCAMx chemical transport model to qu ...

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

A new yellow-emitting quadrupolar donor-π-acceptor-π-donor (D-π-A-π-D) molecule compound has been synthesised featuring benzo-[1,2-c:4,5-c′]dithiophene-4,8-dione as the acceptor. This molecule was prepared for the purpose of elucidating the origins of the ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Solid-state proton conductors based on the use of metal-organic framework (MOF) materials as proton exchange membranes are being investigated as alternatives to the current state of the art. This study reports a new family of proton conductors based on MIL ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

The high zinc and iron contents of electric arc furnace (EAF) dust in the forms of zinc ferrite (ZnFe2O4) and magnetite (Fe3O4) make it a valuable secondary source of these metals. ZnFe2O4 and Fe3O4 are known to form a solid solution at all compositions, a ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

Beyond the common supramolecular helical polymers in solutions, controlling single-crystal helical self-assembly with precisely defined chirality and architectures has been challenging. Here, we report that simply merging static homochiral amino acids with ...

Cobalt(II) complexes featuring hexadentate amino-pyridyl ligands have been recently discovered as highly active catalysts for the Hydrogen Evolution Reaction (HER), whose high performance arises from the possibility of assisting proton transfer processes v ...

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

On Lewis acidity/basicity and hydrogen bonding in the equation-of-state approach

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Effects of wind-blown dust emissions on size-resolved aerosol acidity over the US

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Chalcogen bonding catalysis

First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms

Elucidating the non-radiative losses encountered in intramolecular charge transfer compounds with benzodithiophene-4,8-dione acceptors

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

MOF-Based Solid-State Proton Conductors Obtained by Intertwining Protic Ionic Liquid Polymers with MIL-101

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Enhanced Leaching of Zinc Ferrite by the Formation of a Solid Solution With Magnetite in Hydrochloric Acid Solution

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Advances in hydration and thermodynamics of cementitious systems

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Architecture-Controllable Single-Crystal Helical Self-assembly of Small-Molecule Disulfides with Dynamic Chirality

Electro- and photochemical H-2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?