bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Oxidized Tin Interfacial Atoms on Methylcyclohexane Dehydrogenation Catalyzed by γ‐Alumina Supported Platinum Clusters
Authors: Shahrokhi Masoud , Chizallet Céline , Loffreda David , Raybaud Pascal 
Published: September 2024

AbstractTin (Sn) doped platinum (Pt) nanoparticles supported on γ‐alumina are important materials catalyzing various reactions, such as the dehydrogenation of methylcyclohexane (MCH) into toluene, involved in liquid organic hydrogen carriers process, and naphtha catalytic reforming. The role of oxidized forms of Sn, remains misunderstood. Relying on catalysts' models made of a Pt13cluster on the (100) surface of γ‐alumina, the location and effects of Sn4+and Sn2+ interfacial atoms are investigated by density functional theory (DFT) calculations. A simulated annealing approach based on ab initio molecular dynamics enables to explore the configurations of the catalytic systems. The Pt clusters' stabilities and that of the adsorbed molecular intermediates are linked to the electronic properties of the cluster and to its ductility modulated by the adsorbed species, the alumina support and the Sn atoms. The Gibbs free energy profiles related to the reaction mechanism of the MCH dehydrogenation into toluene are quantified on the basis of transition state search. The energy span concept reveals that the dual (either detrimental or beneficial) impact of Sn oxidized forms on the intrinsic reactivity of the Pt13 cluster depends on temperature. Based on this DFT analysis, we attempt to clarify the debated role of Sn oxidized species.
Metal‐Organic Cages: Synthetic Strategies and Photocatalytic Application
Authors: Liu Yan , Huang Linjing , Qin Liyang , Zhou Tianhua 
Published: September 2024

AbstractMetal‐organic cages (MOCs) are a class of compounds formed through the coordination of metal ions with organic ligands to create well‐defined and cage‐like structure. These unique structures offer versatile environments for catalyzing a wide range of chemical reactions. The catalytic capabilities of MOCs are significantly influenced by the nature of the metal ions, functional ligands, and the cage structure. Notably, the confined spaces within MOCs can lead to enhanced reaction efficiencies, particularly in processes such as light‐induced hydrogen generation and the photocatalytic reduction of CO₂. Furthermore, MOCs show great potential in photo‐organic synthesis due to the cage structure, which provides a confined environment and allows for encapsulating organic molecules, making them useful for improving the selectivity and efficiency of catalytic process. This review reports the development of MOCs for photocatalysis, focusing on the structural design and regulation strategy to build functional MOCs for photocatalytic hydrogen production, CO2 reduction, organic transformation. Insights into the photocatalysis are discussed including the challenges and further research direction in MOC‐based photocatalysis.
Characterization of Porous Transport Layers Towards the Development of Efficient Proton Exchange Membrane Water Electrolysis
Authors: Stelmacovich Genevieve , Pylypenko Svitlana 
Published: September 2024

AbstractThe current goals for implementing the hydrogen economy have highlighted a need to further optimize water‐splitting technologies for clean hydrogen production. Proton exchange membrane water electrolysis (PEMWE) is a leading technology, but further optimizations of anode materials including the porous transport layer (PTL) and the adjacent catalyst layer (CL) are required to increase overall cell performance and reduce cost. This literature review describes advances in PTL development and characterization, highlighting early PTL characterization work and most common methods including capillary flow porometry and mercury intrusion porometry, optical imaging, neutron and x‐ray radiography, and x‐ray computed tomography. The article also discusses PTL protective coatings and their characterizations, focusing on platinum group metal (PGM)‐based coatings, alternative non‐PGM‐based coatings, post‐treated PTLs, and investigations into thin PGM‐based coatings. Furthermore, it highlights the integration of the PTL and the adjacent CL along with associated characterization challenges. Lastly, this review discusses future developments in the characterization needed to improve PEMWE's performance and long‐term durability are discussed.
Probing Noncovalent Interaction Strengths of Host‐Guest Complexes Using Negative Ion Photoelectron Spectroscopy
Authors: Sun Haitao , Sun Zhenrong , Wang Xue‐Bin 
Published: September 2024

AbstractNoncovalent interactions (NCIs) are crucial for the formation and stability of host‐guest complexes, which have wide‐ranging implications across various fields, including biology, chemistry, materials science, pharmaceuticals, and environmental science. However, since NCIs are relatively weak and sensitive to bulk perturbation, direct and accurate measurement of their absolute strength has always been a significant challenge. This concept article aims to demonstrate the gas‐phase electrospray ionization (ESI)‐negative ion photoelectron spectroscopy (NIPES) as a direct and precise technique to measure the absolute interaction strength, probe nature of NCIs, and reveal the electronic structural information for host‐guest complexes. Our recent studies in investigating various host‐guest complexes that involve various types of NCIs such as anion–π, (di)hydrogen bonding, charge‐separated ionic interactions, are overviewed. Finally, a summary and outlook are provided for this field.
Selective Oxidation of Alcohols to Carbonyls Under Decatungstate‐Mediated Photoelectrochemical Conditions
Authors: Capucciati Andrea , Baraglia Luca , Cassera Elena , Merli Daniele , Capaldo Luca , Ravelli Davide 
Published: September 2024

AbstractThe oxidation of alcohols to the corresponding carbonyl derivatives has been realized under photoelectrochemical conditions in the presence of tetrabutylammonium decatungstate (TBADT) as the homogeneous photocatalyst. The protocol can be applied to both primary and secondary, benzylic and aliphatic alcohols. The desired products are obtained selectively, skipping the need for purposely added chemical oxidants. An in‐depth study of photoelectrochemical conditions revealed that the protocol works best under amperostatic conditions in an undivided electrochemical cell irradiated with a 390 nm LED lamp. The comparison with analogous electrochemical and chemical oxidant‐promoted photocatalytic transformations demonstrates the superior efficiency and selectivity of the hereby reported photoelectrochemical conditions.
Influencing Factors of Oil Droplets Accumulation on the Lower Surface of Corrugated Plate
Authors: Jia Yujie , Li Dong , Qian Kun , Shan Wangweiyi , Jiang Xiaoxue , Wang Xiaobing 
Published: September 2024

ABSTRACTThe corrugated plate is the core component of a corrugated plate oil–water separator, which significantly influences oil–water separation efficiency. To study the influencing factors of oil droplets floating and coalescing on the lower surface of the corrugated plate, numerical simulation and experiments were used to analyze the effects of wave ratio, lower plate surface contact angle, oil viscosity, and oil droplet diameter on the floating of oil droplets on the coalescence of oil droplets. The results show that a moderate wave height ratio, lower contact angle, lower oil phase viscosity, and larger oil droplet diameter have better oil droplet agglomeration and floating effect. In the set parameter range, when the wave height ratio of the plate is 0.5, the contact angle of the lower surface of the plate is 30°, the oil phase viscosity is 0.0048 Pa s, and the oil droplet diameter is 8 mm, the oil droplet coalesces and floating effect are the best.
The American Cancer Society National Lung Cancer Roundtable strategic plan: Implementation of high‐quality lung cancer screening
Authors: Fathi Joelle T. , Barry Angela M. , Greenberg Grant M. , Henschke Claudia I. , Kazerooni Ella A. , Kim Jane J. , Mazzone Peter J. , Mulshine James L. , Pyenson Bruce S. , Shockney Lillie D. , Smith Robert A. , Wiener Renda Soylemez , White Charles S. , Thomson Carey C. ,   for the ACS NLCRT Implementation Strategies Task Group
Published: September 2024

AbstractMore than a decade has passed since researchers in the Early Lung Cancer Action Project and the National Lung Screening Trial demonstrated the ability to save lives of high‐risk individuals from lung cancer through regular screening by low dose computed tomography scan. The emergence of the most recent findings in the Dutch–Belgian lung‐cancer screening trial (Nederlands–Leuvens Longkanker Screenings Onderzoek [NELSON]) further strengthens and expands on this evidence. These studies demonstrate the benefit of integrating lung cancer screening into clinical practice, yet lung cancer continues to lead cancer mortality rates in the United States. Fewer than 20% of screen eligible individuals are enrolled in lung cancer screening, leaving millions of qualified individuals without the standard of care and benefit they deserve. This article, part of the American Cancer Society National Lung Cancer Roundtable (ACS NLCRT) strategic plan, examines the impediments to successful adoption, dissemination, and implementation of lung cancer screening. Proposed solutions identified by the ACS NLCRT Implementation Strategies Task Group and work currently underway to address these challenges to improve uptake of lung cancer screening are discussed.Plain language summaryThe evidence supporting the benefit of lung cancer screening in adults who previously or currently smoke has led to widespread endorsement and coverage by health plans. Lung cancer screening programs should be designed to promote high uptake rates of screening among eligible adults, and to deliver high‐quality screening and follow‐up care.
The American Cancer Society National Lung Cancer Roundtable strategic plan: Current challenges and future directions for shared decision making for lung cancer screening
Authors: Volk Robert J. , Myers Ronald E. , Arenberg Douglas , Caverly Tanner J. , Hoffman Richard M. , Katki Hormuzd A. , Mazzone Peter J. , Moulton Benjamin W. , Reuland Daniel S. , Tanner Nichole T. , Smith Robert A. , Wiener Renda Soylemez 
Published: September 2024

AbstractShared decision making (SDM) between health care professionals and patients is essential to help patients make well informed choices about lung cancer screening (LCS). Patients who participate in SDM have greater LCS knowledge, reduced decisional conflict, and improved adherence to annual screening compared with patients who do not participate in SDM. SDM tools are acceptable to patients and clinicians. The importance of SDM in LCS is emphasized in recommendations from professional organizations and highlighted as a priority in the 2022 President's Cancer Panel Report. The updated 2022 national coverage determination from the Centers for Medicare & Medicaid Services reaffirms the value of SDM in offering LCS to eligible beneficiaries. The Shared Decision‐Making Task Group of the American Cancer Society National Lung Cancer Roundtable undertook a group consensus process to identify priorities for research and implementation related to SDM for LCS and then evaluated current knowledge in these areas. Priority areas included: (1) developing feasible, adaptable SDM training programs for health care professionals; (2) understanding the impact of alternative health system LCS models on SDM practice and outcomes; (3) developing and evaluating new patient decision aids for use with diverse populations and in varied settings; (4) offering conceptual clarity about what constitutes a high‐quality decision and developing appropriate quality measures; and (5) studying the use of prediction‐augmented screening to support SDM in practice. Gaps in current research in all areas were observed. The authors conclude with a research and implementation agenda to advance the quality and implementation of SDM for persons who might benefit from LCS.
Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease.
Authors: Prejanò Mario , Romeo Isabella , Felipe Hernández‐Ayala Luis , Gabriel Guzmán‐López Eduardo , Alcaro Stefano , Galano Annia , Marino Tiziana 
Published: September 2024

AbstractQuinoline represents a promising scaffold for developing potential drugs because of the wide range of biological and pharmacological activities that it exhibits. In the present study, quinoline derivatives obtained from CADMA‐Chem docking protocol were investigated in the mean of molecular dynamics simulations as potential inhibitors of acetylcholinesterase enzyme. The examined species can be partitioned between neutral, dq815 (2,3 dihydroxyl‐quinoline‐4‐carbaldehyde), dq829 (2,3 dihydroxyl‐quinoline‐8‐carboxylic acid methane ester), dq1356 (3,4 dihydroxyl‐quinoline‐6‐carbaldehyde), dq1368 (3,4 dihydroxyl‐quinoline‐8‐carboxylic acid methane ester) and dq2357 (5,6 dihydroxyl‐quinoline‐8‐carboxylic acid methane ester), and deprotonated, dq815_dep, dq829_dep, dq1356_dep and dq2357_dep. Twelve molecular dynamics simulations were performed including those of natural acetylcholine, of the well‐known donepezil inhibitor and of the founder quinoline chosen as reference. Key intermolecular interactions were detected and discussed to describe the different dynamic behavior of all the considered species. Binding energies calculation from MMPBSA well accounts for the dynamic behavior observed in the simulation time proposing dq1368 as promising candidate for the inhibition of acetylcholinesterase. Retrosynthetic route for the production of the investigated compounds is also proposed.
Photoinduced Anisotropy in Thin Films of Azobenzene‐Containing Liquid Crystalline Supramolecular Complexes of Various Polymer Architecture
Authors: Bugakov Miron , Shibaev Valery , Boiko Natalia 
Published: September 2024

AbstractLight patternable colorless liquid crystalline (LC) polymers are promising materials for functional photonic devices with broad applications in optical communication, diffractive optics, and displays. This work reports photoinduced optical anisotropy in thin films of azobenzene‐containing (Azo) LC block copolymer supramolecular complexes, which can be decolorized after light patterning providing colorless patterned birefringent polymer films. The supramolecular complexes are prepared via intermolecular pyridine–phenol hydrogen bonding between a low‐molecular‐weight Azo phenol and host LC AB diblock and ABA triblock copolymers consisted of LC phenylbenzoate (PhM) blocks and poly(vinylpyridine) units. The molecular architecture of the host polymers and the morphological pattern formed by the complexes can affect orientational behavior of Azo groups under irradiation with linearly polarized light. Photoorientation of hydrogen‐bonded Azo groups is accompanied by the cooperative orientation of non‐photochromic PhM units, which form individual microphases and stabilize the orientation of Azo groups. This effect is specific for block copolymer complexes and it is absent for random copolymer complex, which is used as a reference sample. Optical anisotropy induced in films of the block copolymer complexes can be amplified by heating above the glass transition temperature and subsequent rinsing with diethyl ether allows colorless birefringent polymer films to be prepared.
Quantitative Characterization of Fluorine‐Centered Noncovalent Interactions in Crystalline Benzanilides
Authors: Kumar Mondal Pradip , Shukla Rahul , Khandelwal Saurish , Sharma Kartikay , Gonde Shivani , Biswas Subha , Som Shubham , Chopra Deepak 
Published: September 2024

AbstractSix isomeric molecules, featuring a minimum of three fluorine atoms on either the benzoyl or aniline side, have been synthesized, crystallized and characterized through single crystal X‐ray diffraction (SCXRD). In addition, two other compounds, containing six fluorine atoms, three on each of the benzoyl and aniline side of the benzanilide scaffold have also been characterized through SCXRD. This current study aims to augment the capacity for hydrogen bond formation, specifically involving organic fluorine, by elevating the acidity of the involved hydrogens through the incorporation of highly electronegative fluorine atoms, in the presence of strong N−H⋅⋅⋅O=C H‐bonds. Lattice energy calculations and assessment of intermolecular interaction energies elucidate the contributions of electrostatics and dispersion forces in crystal packing. The topological analysis of the electron density is characterized by the presence of bond critical points (BCPs) involving C−H⋅⋅⋅F and F⋅⋅⋅F contacts, thus establishing the bonding nature of these interactions which play a crucial role in the crystal packing in addition to the presence of traditional N−H⋅⋅⋅O=C H‐bonds.
A QSPR Model for Henry's Law Constants of Organic Compounds in Water and Ethanol for Distilled Spirits
Authors: White John , Graf Johnathan , Haines Samuel , Sathitsuksanoh Noppadon , Eric Berson R. , Jaeger Vance W. 
Published: September 2024

AbstractHenry's law describes the vapor‐liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of vapor‐liquid equilibrium allow the design of improved separations in the food and beverage industry. The consumer experience of taste and odor are greatly affected by the liquid and vapor phase behavior of organic compounds. This study presents a machine learning (ML) based model that allows quick, accurate predictions of Henry's law constants (kH) for many common organic compounds. Users input only a Simplified Molecular‐Input Line‐Entry System (SMILES) string or a common English name, and the model returns Henry's law estimates for compounds in water and ethanol. Training was performed on 5,690 compounds. Training data were gathered from an existing database and were supplemented with quantum mechanical (QM) calculations. An extra trees regression model was generated that predicts kH with a mean absolute error of 1.3 in log space and an R2 of 0.98. The model is applied to common flavor and odor compounds in bourbon whiskey as a test case for food and beverage applications.
Platelet Ceria Catalysts from Solution Combustion and Effect of Iron Doping for Synthesis of Dimethyl Carbonate from CO2
Authors: Rusta Nicoletta , Mameli Valentina , Ricci Pier Carlo , Porcu Stefania , Seeharaj Panpailin , Marciniak Aryane A. , Santos Evelyn C. S. , Alves Odivaldo Cambraia , Mota Claudio J. A. , Rombi Elisabetta , Cannas Carla 
Published: September 2024

AbstractSolution combustion (SC) remains among the most promising synthetic strategies for the production of crystalline nanopowders from an aqueous medium, due to its easiness, time and cost‐effectiveness, scalability and eco‐friendliness. In this work, this method was selected to obtain anisometric ceria‐based nanoparticles applied as catalysts for the direct synthesis of dimethyl carbonate. The catalytic performances were studied for the ceria and Fe‐doped ceria from SC (CeO2‐SC, Ce0.9Fe0.1O2‐SC) in comparison with the ceria nanorods (CeO2‐HT, Ce0.9Fe0.1O2‐HT) obtained by hydrothermal (HT) method, one of the most studied systems in the literature. Indeed, the ceria nanoparticles obtained by SC were found to be highly crystalline, platelet‐shaped, arranged in a mosaic‐like assembly and with smaller crystallite size (≈6 nm vs. ≈17 nm) and higher surface area (80 m2 g−1 vs. 26 m2 g−1) for the undoped sample with respect to the Fe‐doped counterpart. Although all samples exhibit an anisometric morphology that should favor the exposition of specific crystalline planes, HT‐samples showed better performances due to higher oxygen vacancies concentration and lower amount of strong basic and acid sites.
Interplay Between the N→C Dative Bond, Intramolecular Chalcogen Bond and π Conjugation in the Complexes Formed by Cyclo[18]carbon and C14 Polyyne with 1,2,5‐Chalcogenadiazoles
Authors: Zhang Yu , Wang Weizhou 
Published: September 2024

AbstractThe N→C dative bond (DB), intramolecular chalcogen bond and π conjugation play important roles in determining the structures and properties of some molecular carbon materials and organic/polymeric photovoltaic materials. In this work, the interplay between the N→C DB, intramolecular chalcogen bond and π conjugation in the complexes formed by cyclo[18]carbon and C14 polyyne with 1,2,5‐chalcogenadiazoles has been investigated in detail by using reliable quantum chemical calculations. This study has made four main findings. First, only the Te‐containing complexes bound by N→C DBs are much more stable than their corresponding van der Waals (vdW) complexes. Second, in addition to through‐bond π conjugations, through‐space π conjugations also exist in some Se/Te‐containing complexes bound by N→C DBs. Third, the cooperativity between intramolecular chalcogen bond, π conjugation between two monomers and N→C DB is not very strong and can be ignored. Fourth, compared to π conjugations, intramolecular Ch⋅⋅⋅C (Ch=O, S, Se, Te) chalcogen bonds play a secondary role in stabilizing the complexes bound by N→C DBs. These findings clearly indicate that the role of “conformational lock”, popular in the field of organic optoelectronic materials, may have been greatly overestimated.
Spectroscopic Response of Chiral Proteophenes Binding to Two Chiral Insulin Amyloids
Authors: Watanabe Takahiro , Swaminathan Priyanka , Björk Linnea , Nakanishi Ayaka , Sato Hisako , Zako Tamotsu , Nilsson K. P. R. , Lindgren Mikael 
Published: September 2024

AbstractWe recently reported on 8 different pentameric oligothiophenes, denoted proteophenes, with different amino acid substitution patterns along the conjugated thiophene backbone. The proteophenes were forming chiral both molecular (solvent dissolved) and self‐assembled nano‐architectonic structures, the latter having approximately 5–6 times greater ICD responses. Herein, two proteophenes, HS‐84‐E−E and HS‐84‐K−K, were further investigated in terms of binding to two chiral variants of insulin amyloid fibrils. Binding curves based on fluorescence revealed strong primary binding sites for both proteophenes and more unspecific secondary binding for especially the latter. Interestingly, their induced circular dichroism (ICD) responses were similar to or stronger than for their solvent form and showed a complicated alteration upon binding suggesting that the microstructure at the binding site governs the helical structure of the ligand. Hyperspectral fluorescence microscopy and FLIM revealed more details on the molecular binding in terms of proteophene emission decay‐times. Vibrational circular dichroism (VCD) analysis showed that VCD signal of amyloid fibrils was enhanced upon binding of proteophenes, suggesting changes in the amyloid microstructures.