The conformational structures of proline methyl ester (PrOMe) were modeled using CREST and further optimized using ωB97XD and MP2 methods with the 6-311++G(d,p) and aug-cc-pVDZ basis sets. Among the seven lowest energy conformers, two unique conformers, Cγ-exo/Cδ-endo and Cγ-endo, were found to be very close to the global minimum energy. A rotational spectrum consisting of 51 rotational transitions

Adsorptive separation, which relies on the size, polarity, and affinity of guest molecules, is an efficient, eco-friendly, and cost-effective method. Zeolite-based adsorbents, known for their uniform pore size and regenerability, have exhibited exceptional performance in many challenging adsorption processes, such as the separation of n-paraffin/i-paraffin and xylene isomers. Ion exchange, as an essential

Several types of radioactive isotopes are used for cancer treatment. While most are embedded in chelating agents, 223Ra is given as RaCl2 salt and 90Y in microspherical particles. If ionic radionuclides are free, they have the potential to bind to proteins instead of their endogenous ions, interfere with their activity and be transported by them. In this study, a computational approach was used to

In recent years, the energy crisis and environmental pollution have become two major global challenges, necessitating the development of new clean energy sources and technologies to address these issues. Currently, photocatalytic technology has emerged as one of the most promising new technologies. Semiconductor photocatalytic technology mainly involves three processes: light absorption, separation

Two pairs of chiral perylene-based luminescent materials, namely (R,R)/(S,S)-N,N’-bis(1-phenylethyl)perylene-3,4,9,10-tetracarboxylic diimide [(R,R)/(S,S)-BPP] and (R,R)/(S,S)-N,N’-bis(1-cyclohexylethyl)perylene-3,4,9,10-tetracarboxylic diimide [(R,R)/(S,S)-CPDI], were doped into a nematic liquid crystal with a low phase transition temperature, 4'-hexyl-4-biphenylcarbonitrile. The resultant luminescent

Recently, aminoboranes have emerged as a new class of room-temperature phosphorescence materials, attracting significant attention due to their unique photophysical properties, particularly their exceptional triplet harvesting capacity, which stems from the mixed symmetry of their singlet and triplet states. Here, we report a series of N-borylated carbazoles (1Cbz–4Cbz), exhibiting simultaneous delayed

Brinicles are hollow ice structures that grow under sea ice. These structures form when supercooled brine is released into the surrounding ocean, causing ice to form around it. These structures have recently garnered interest for their possible existence on the ocean moons of Enceladus and Europa. This work investigated the impacts of specific salt compositions on brinicle growth and morphology. Brinicles

Oligosilanes, which contain Si–Si σ bonds in the molecules, exhibit properties of σ conjugation analogous to the π conjugation observed in C=C π bonds. Similarly, Si–Si σ-bonded aromatic compounds display interactions between Si–Si σ and aromatic π bonds, resulting in the unique optical properties of conjugated systems such as intense absorption in UV-vis region. This phenomenon is known as σ–π conjugation

The linearly-linked donor-acceptor-type (D-A) thermally activated delayed fluorescence molecules have been expected to be used as efficient emitters for organic light emitting diodes. Despite their simple molecular structures, some of these molecules have a complex dual emission mechanism due to their two conformers, quasi-coplanar (q-copl.) and perpendicular (perp.). We have investigated this type

Signal amplification by reversible exchange (SABRE) is a fast and inexpensive hyperpolarisation method used to enhance NMR signals by several orders of magnitude. In this work, we focus on describing the mechanisms leading to hyperpolarisation in SABRE experiments on fluorinated pyridine derivatives. The polarisation transfer pathways to ligand fluorines and protons are explained by combining experimental

[2+2+2] cyclotrimerization of cyanate groups is a key to understanding the cyanate esters polymerization. A proper comparison of the monomers reactivity requires kinetic measurements to be made under the same tempertaure conditions, which is rarely possible due to drastically different physical properties of cyanate esters. A case in point is structurally similar cyanate esters differing by a number

Room-temperature ionic liquids (RTILs) have been the focus of extensive studies as a potential electrolyte alternative in decades. Structural and dynamic properties of RTILs differ in an electrical double layer (EDL), formed at electrode/electrolyte interfaces, from those in their bulk phase. Despite the importance of the interfacial properties of RTILs in electrical devices, such denser ion structuring

Impurity diffusivity in metals has attracted much attention in materials science and engineering due to its significant relevance to the performance and integrity of materials and components. In computational simulations of impurity diffusivity, although molecular dynamics (MD) simulations using empirical potentials such as embedded atom method potentials (EAMs) have been widely used, the accuracy

The interaction between interstellar molecules and silicate dust plays a critical role in the chemical evolution of interstellar and circumstellar environments. In this work, we combine in situ infrared (IR) spectroscopy with automated density functional theory (DFT) calculations to investigate the adsorption and vibrational signatures of CO2 and SO2 on forsterite surfaces. Experimental IR spectra

Olefin hydroformylation is an important synthetic reaction that efficiently converts olefins into aldehydes. Rhodium-based catalysts are widely employed in industrial hydroformylation processes; however, enhancing their catalytic performance remains a significant challenge. In this study, we systematically investigate the impact of various sulfur-containing ligands on the catalytic performance of rhodium-based

Machine learning (ML) is revolutionizing various scientific fields, including chemistry. Among different ML techniques, Graph Neural Networks (GNNs) have emerged as a powerful tool for capturing complex relationships in data by representing datapoints as graphs. Applying GNNs for predicting yields in chemical reactions is one of the emerging area of focus. However, handling heterogeneous datasets remains

We show that collisions between particles free falling from infinity and a disk of material plunging off the retrograde innermost stable circular orbit of a near-extremal Kerr black hole is the unique astronomically natural way in which to create a gravitational particle accelerator with center of mass energies at the tens to hundreds of teraelectronvolt range; in other words, a supercollider. Published

When a column of water drains from a vertical tube, it often leaves behind a trailing film that forms intricate, axisymmetric liquid structures. Using high-speed imaging and first-principles modeling, we investigate the formation and breakup of these fluted films and demonstrate that their diverse morphologies arise from the evolving balance of inertia, surface tension, gravity, and viscous forces