bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular-orbital decomposition of the ionization continuum for a diatomic molecule by angle- and energy-resolved photoelectron spectroscopy. I. Formalism
Authors: Park Hongkun , Zare Richard N. 
Published: July 2002

A theoretical formalism is developed for the quantum-state-specific photoelectron angular distributions (PADs) from the direct photoionization of a diatomic molecule in which both the ionizing state and the state of the ion follow Hund’s case (b) coupling. The formalism is based on the molecular-orbital decomposition of the ionization continuum and therefore fully incorporates the molecular nature of the photoelectron–ion scattering within the independent electron approximation. The resulting expression for the quantum-state-specific PADs is dependent on two distinct types of dynamical quantities, one that pertains only to the ionization continuum and the other that depends both on the ionizing state and the ionization continuum. Specifically, the electronic dipole-moment matrix element rlλ exp(iηlλ) for the ejection of a photoelectron with orbital angular momentum quantum number l making a projection λ on the internuclear axis is expressed as ΣαλŪlαλλ exp (iπτ̄αλλ) Mαλλ, where Ūλ is the electronic transformation matrix, τ̄αλλ is the scattering phase shift associated with the αλth continuum molecular orbital, and Mαλλ is the real electronic dipole-moment matrix element that connects the ionizing orbital to the αλth continuum molecular orbital.
Because Ūλ and τ̄αλλ depend only on the dynamics in the ionization continuum, this formalism allows maximal exploitation of the commonality between photoionization processes from different ionizing states. It also makes possible the direct experimental investigation of scattering matrices for the photoelectron–ion scattering and thus the dynamics in the ionization continuum by studying the quantum-state-specific PADs, as illustrated in the companion article on the photoionization of NO.
Reduced [11C]flumazenil radioligand binding in the thalamus in alcoholics
Authors: Neiman Jack , Litton Jan‐Eric 
Published: July 2002

AbstractPositron emission tomography (PET) provides in vivo quantitative measurement of radioligand binding to central neuroreceptors. In this report we present the history and PET findings of the thalamic region in two patients with diagnosis of alcohol dependence using the radioligand [11C]flumazenil (Ro 15–1788), a benzodiazepine receptor antagonist. This abnormality in the thalamus may reflect an early alcohol‐induced brain lesion or contribute to the development of alcoholism in some subjects.
A posteriori error control in low-order finite element discretisations of incompressible stationary flow problems
Authors: Carstensen Carsten , Funken Stefan 
Published: July 2002

Computable a posteriori error bounds and related adaptive mesh-refining algorithms are provided for the numerical treatment of monotone stationary flow problems with a quite general class of conforming and nonconforming finite element methods. A refined residual-based error estimate generalises the works of Verfürth; Dari, Duran and Padra; Bao and Barrett. As a consequence, reliable and efficient averaging estimates can be established on unstructured grids. The symmetric formulation of the incompressible flow problem models certain nonNewtonian flow problems and the Stokes problem with mixed boundary conditions. A Helmholtz decomposition avoids any regularity or saturation assumption in the mathematical error analysis. Numerical experiments for the partly nonconforming method analysed by Kouhia and Stenberg indicate efficiency of related adaptive mesh-refining algorithms.
Mapplet: a CORBA-based genome map viewer.
Authors: Jungfer K , Rodriguez-Tom√© P 
Published: July 2002

Abstract
MOTIVATION: There are a large number of genetic and physical maps, distributed at many sites. Each site offers different kinds of access methods and viewers. CORBA, the de facto standard for distributed object-oriented computing, offers new opportunities to unify the view on these maps through standard interfaces. A collaboration of Infobiogen and the EBI proposes a common IDL for maps. RESULTS: A CORBA map viewer is presented which serves as a proof of concept for the proposed IDL. It demonstrates its usefulness in the context of map viewing and its ability to handle large maps with &lt;1000 markers. The viewer gives access to the maps of the Radiation Hybrid Database at EBI. It gives a quick overview of several large maps side by side. The marker density at each map position is displayed and different marker types can be highlighted. AVAILABILITY: Demonstration and source code at: http://sunny.ebi.ac.uk/ approximately jungfer/Mapplet CONTACT: jungfer@ebi.ac.uk
Crystal structure of an anti‐interleukin‐2 monoclonal antibody Fab complexed with an antigenic nonapeptide
Authors: Afonin Pavel V. , Fokin Andrey V. , Tsygannik Igor N. , Mikhailova Irina YU. , Onoprienko Lyudmila V. , Mikhaleva Inna I. , Ivanov Vadim T. , Mareeva Tat'yana YU. , Nesmeyanov Vladimir A. , Li Naiyin , Pangborn Walter A. , Duax William L. , Pletnev Vladimir Z. 
Published: July 2002

AbstractThe three‐dimensional structure of the Fab fragment of a monoclonal antibody (LNKB‐2) to human interleukin‐2 (IL‐2) complexed with a synthetic antigenic nonapeptide, Ac‐Lys‐Pro‐Leu‐Glu‐Glu‐Val‐Leu‐Asn‐Leu‐OMe, has been determined at 3.0 Å resolution. In the structure, four out of the six hypervariable loops of the Fab (complementarity determining regions [CDRs] L1, H1, H2, and H3) are involved in peptide association through hydrogen bonding, salt bridge formation, and hydrophobic interactions. The Tyr residues in the Fab antigen binding site play a major role in antigen–antibody recognition. The structures of the complexed and uncomplexed Fab were compared. In the antigen binding site the CDR‐L1 loop of the antibody shows the largest structural changes upon peptide binding. The peptide adopts a mostly α‐helical conformation similar to that in the epitope fragment 64–72 of the IL‐2 antigen. The side chains of residues Leu 66, Val 69, and Leu 70, which are shielded internally in the IL‐2 structure, are involved in interactions with the Fab in the complex studied. This indicates that antibody–antigen complexation involves a significant rearrangement of the epitope‐containing region of the IL‐2 with retention of the α‐helical character of the epitope fragment.
CD44‐Targeting Drug Delivery System of Exosomes Loading Forsythiaside A Combats Liver Fibrosis via Regulating NLRP3‐Mediated Pyroptosis
Authors: Gong Lihong , Zhou Honglin , Zhang Shenglin , Wang Cheng , Fu Ke , Ma Cheng , Zhang Yafang , Peng Cheng , Li Yunxia 
Published: January 2023

AbstractLiver fibrosis is a progressive pathological process induced by various stimuli and may progress to liver cirrhosis and cancer. Forsythiaside A (FA) is an active ingredient extracted from traditional Chinese medicine Forsythiae Fructus and has prominent hepatoprotective activities. However, the unsatisfactory pharmacokinetic properties restrict its clinical application. In this study, the nanocarrier of CD44‐specific ligand Hyaluronic acid (HA)‐modified milk‐derived exosomes (mExo) encapsulated with FA (HA‐mExo‐FA) is developed. As a result, HA modification could deliver drug‐loaded exosomes to the target cells and form a specific ligand‐receptor interaction with CD44, thus improving the anti‐liver fibrosis effect of FA. In vitro findings indicate that HA‐mExo‐FA could inhibit TGF‐β1‐induced LX2 cell proliferation, reduce α‐SMA and collagen gene and protein levels, and promote the apoptosis of activated LX2 cells. In vivo results demonstrate that HA‐mExo‐FA could improve liver morphology and function changes in zebrafish larvae. The anti‐liver fibrosis mechanism of HA‐mExo‐FA may be attributed to the inhibition of NLRP3‐mediated pyroptosis. In addition, the effect of HA‐mExo‐FA on TAA‐induced increase in NLRP3 production is attenuated by NLRP3 inhibitor MCC950. Collectively, this study demonstrates the promising application of HA‐mExo‐FA in drug delivery with high specificity and provides a powerful and novel delivery platform for liver fibrosis therapy.
Y‐Type Non‐Fullerene Acceptors with Outer Branched Side Chains and Inner Cyclohexane Side Chains for 19.36% Efficiency Polymer Solar Cells
Authors: Deng Min , Xu Xiaopeng , Duan Yuwei , Yu Liyang , Li Ruipeng , Peng Qiang 
Published: January 2023

AbstractRaising the lowest unoccupied molecular orbital (LUMO) energy level of Y‐type non‐fullerene acceptors can increase the open‐circuit voltage (Voc) and thus the photovoltaic performance of the current top performing polymer solar cells (PSCs). One of the viable routes is demonstrated by the successful Y6 derivative of L8‐BO with the branched alkyl chains at the outer side. This will introduce steric hindrance and reduce intermolecular aggregation, thus open up the bandgap and raise the LUMO energy level. To take further advantages of the steric hindrance influence on optoelectronic properties of Y6 derivatives, two Y‐type non‐fullerene acceptors of BTP‐Cy‐4F and BTP‐Cy‐4Cl are designed and synthesized by adopting outer branched side chains and inner cyclohexane side chains. An outstanding Voc of 0.937 V is achieved in the D18:BTP‐Cy‐4F binary blend devices along with a power conversion efficiency (PCE) of 18.52%. With the addition of BTP‐eC9 to extend the absorption spectral coverage, a remarkable PCE of 19.36% is realized finally in the related ternary blend devices, which is one of the highest values for single‐junction PSCs at present. The results illustrate the great potential of cyclohexane side chains in constructing high‐performance non‐fullerene acceptors and their PSCs.
Mutant KRAS Drives Immune Evasion by Sensitizing Cytotoxic T‐Cells to Activation‐Induced Cell Death in Colorectal Cancer
Authors: Liu Huashan , Liang Zhenxing , Cheng Sijing , Huang Liang , Li Wenxin , Zhou Chi , Zheng Xiaobin , Li Shujuan , Zeng Ziwei , Kang Liang 
Published: January 2023

AbstractThe roles of oncogenic KRAS in tumor immune evasion remain poorly understood. Here, mutant KRAS is identified as a key driver of tumor immune evasion in colorectal cancer (CRC). In human CRC specimens, a significant reduction in cytotoxic CD8+ T‐cell tumor infiltration is found in patients with mutant versus wild type KRAS. This phenomenon is confirmed by preclinical models of CRC, and further study showed KRAS mutant tumors exhibited poor response to anti‐PD‐1 and adoptive T‐cell therapies. Mechanistic analysis revealed lactic acid derived from mutant KRAS‐expressing tumor cells sensitized tumor‐specific cytotoxic CD8+ T‐cells to activation‐induced cell death via NF‐κB inactivation; this may underlie the inverse association between intratumoral cytotoxic CD8+ T‐cells and KRAS mutation. Importantly, KRAS mutated tumor resistance to immunotherapies can be overcome by inhibiting KRAS or blocking lactic acid production. Together, this work suggests the KRAS‐mediated immune program is an exploitable therapeutic approach for the treatment of patients with KRAS mutant CRC.
Anisotropic Growth of Centimeter‐Size CsCu2I3 Single Crystals with Ultra‐Low Trap Density for Aspect‐Ratio‐Dependent Photodetectors
Authors: Han Sancan , Quan Jiale , Wang Ding , Li Huijun , Liu Xinya , Xu Jingcheng , Zhang Yixin , Li Ziqing , Wu Limin , Fang Xiaosheng 
Published: January 2023

AbstractLow‐dimensional ternary copper iodide metal halide with strong quantum confinement effects has made great progress in optoelectronic fields. However, efficient regulation of anisotropic growth of metal halides single crystal still remains a great challenge. Herein, 2 cm size CsCu2I3 single crystals with tunable aspect ratio and the trap states (ntrap) as low as 5.38 × 109 cm−3 are fabricated by optimized anti‐solvent vapor‐assisted method, in which the growth cycle is shortened by half. Evidenced by real‐time observation and the LaMer growth model, the rapid and anisotropic growth mechanism is ascribed to preferential 1D growth, promoted by high concentration and fast vapor rate. Furthermore, the aspect‐ratio‐dependent optoelectronic performance is observed, the on–off ratio for 2 cm CsCu2I3 single crystal are enhanced 350 times compared with those of short and thick single crystal, which shows ultrahigh on‐off ratio of 1570, D* of 1.34 × 1012 Jones, Rλ of 276.94 mA W−1, t rise /t decay of 0.37 and 1.08 ms, and EQE of 95.53%, which are clearly at very high level among lead‐free perovskite‐based photodetectors. This study not only provides a new strategy for overcoming anisotropic growth limitations of low‐dimensional metal halides, but also paves a way for high‐performance optoelectronic applications.
Effective SEI Formation via Phosphazene‐Based Electrolyte Additives for Stabilizing Silicon‐Based Lithium‐Ion Batteries
Authors: Ghaur Adjmal , Peschel Christoph , Dienwiebel Iris , Haneke Lukas , Du Leilei , Profanter Laurin , Gomez‐Martin Aurora , Winter Martin , Nowak Sascha , Placke Tobias 
Published: January 2023

AbstractSilicon, as potential next‐generation anode material for high‐energy lithium‐ion batteries (LIBs), suffers from substantial volume changes during (dis)charging, resulting in continuous breakage and (re‐)formation of the solid electrolyte interphase (SEI), as well as from consumption of electrolyte and active lithium, which negatively impacts long‐term performance and prevents silicon‐rich anodes from practical application. In this work, fluorinated phosphazene compounds are investigated as electrolyte additives concerning their SEI‐forming ability for boosting the performance of silicon oxide (SiOx)‐based LIB cells. In detail, the electrochemical performance of NCM523 || SiOx/C pouch cells is studied, in combination with analyses regarding gas evolution properties, post‐mortem morphological changes of the anode electrode and the SEI, as well as possible electrolyte degradation. Introducing the dual‐additive approach in state‐of‐the‐art electrolytes leads to synergistic effects between fluoroethylene carbonate and hexafluorocyclotriphosphazene‐derivatives (HFPN), as well as enhanced electrochemical performance. The formation of a more effective SEI and increased electrolyte stabilization improves lifetime and results in an overall lower cell impedance. Furthermore, gas chromatography‐mass spectrometry measurements of the aged electrolyte with HFPN‐derivatives as an additive compound show suppressed ethylene carbonate and ethyl methyl carbonate decomposition, as well as reduced trans‐esterification and oligomerization products in the aged electrolyte.
No association between developmental instability as a general measure of stress and2D:4Ddigit ratios in a non‐western sample
Authors: Ertuğrul Berna , Aydık Muhammet Fatih 
Published: January 2023

AbstractObjectiveRandom deviation from perfect symmetry of organisms is defined as fluctuating asymmetry. Fluctuating asymmetry is widely considered to be a marker of developmental instability, developmental noise and phenotypic quality at the population level. In this study, we investigated hypothesized relationship between 2D:4D digit ratios as a proxy measure of prenatal sex hormones and developmental instability levels in young adult humans.Materials and MethodsIn the study, seven bilateral traits were measured for fluctuating asymmetry, as well as second and fourth digit lengths on both hands of 185 individuals, 87 men (mean age: 22.42 ± 3.37) and 97 women (mean age: 22.88 ± 3.87). The second digit length was divided by the fourth digit length and the resulting value was used as the digit ratio (2D:4D). Composite fluctuating asymmetry was calculated using five bilateral traits displaying fluctuating asymmetry.ResultsOnly the right hand 2D:4D ratio is lower in men than in women. However, this difference disappears when the effect of digit lengths is controlled. Composite fluctuating asymmetry results reveal that men are more asymmetrical than women. There was no significant relationship between digit ratios and composite fluctuating asymmetry.ConclusionIn this study, the 2D:4D digit ratios appear to be influenced (at least in humans) by different digit lengths. This study also confirms previous studies that digit ratios as a proxy measure of exposure to either high testosterone or estrogen levels during early development does not appear to affect levels of developmental instability.
Iridium‐Catalyzed ortho‐Selective Borylation of Aromatic Amides Enabled by 5‐Trifluoromethylated Bipyridine Ligands
Authors: Marcos‐Atanes Daniel , Vidal Cristian , Navo Claudio D. , Peccati Francesca , Jiménez‐Osés Gonzalo , Mascareñas José L. 
Published: January 2023

AbstractIridium‐catalyzed borylations of aromatic C−H bonds are highly attractive transformations because of the diversification possibilities offered by the resulting boronates. These transformations are best carried out using bidentate bipyridine or phenanthroline ligands, and tend to be governed by steric factors, therefore resulting in the competitive functionalization of meta and/or para positions. We have now discovered that a subtle change in the bipyridine ligand, namely, the introduction of a CF3 substituent at position 5, enables a complete change of regioselectivity in the borylation of aromatic amides, allowing the synthesis of a wide variety of ortho‐borylated derivatives. Importantly, thorough computational studies suggest that the exquisite regio‐ and chemoselectivity stems from unusual outer‐sphere interactions between the amide group of the substrate and the CF3‐substituted aryl ring of the bipyridine ligand.
Ultrathin CuF2‐Rich Solid‐Electrolyte Interphase Induced by Cation‐Tailored Double Electrical Layer toward Durable Sodium Storage
Authors: Song Keming , Wang Xiang , Xie Zhengkun , Zhao Zhiwei , Fang Zhe , Zhang Zhengfeng , Luo Jun , Yan Pengfei , Peng Zhangquan , Chen Weihua 
Published: January 2023

AbstractSolid‐electrolyte interphase (SEI) seriously affects battery's cycling life, especially for high‐capacity anode due to excessive electrolyte decomposition from particle fracture. Herein, we report an ultrathin SEI (3–4 nm) induced by Cu+‐tailored double electrical layer (EDL) to suppress electrolyte consumption and enhance cycling stability of CuS anode in sodium‐ion batteries. Unique EDL with SO3CF3‐Cu complex absorbing on CuS in NaSO3CF3/diglyme electrolyte is demonstrated by in situ surface‐enhanced Raman, Cyro‐TEM and theoretical calculation, in which SO3CF3‐Cu could be reduced to CuF2‐rich SEI. Dispersed CuF2 and F‐containing compound can provide good interfacial contact for formation of ultrathin and stable SEI film to minimize electrolyte consumption and reduce activation energy of Na+ transport. As a result, the modified CuS delivers high capacity of 402.8 mAh g−1 after 7000 cycles without capacity decay. The insights of SEI construction pave a way for high‐stability electrode.
Diradical B/N‐Doped Polycyclic Hydrocarbons
Authors: Guo Jiaxiang , Li Zeyi , Tian Xinyu , Zhang Tianyu , Wang Yue , Dou Chuandong 
Published: January 2023

AbstractHeterocyclic diradicaloids with atom‐precise control over open‐shell nature are promising materials for organic electronics and spintronics. Herein, we disclose quinoidal π‐extension of a B/N‐heterocycle for generating B/N‐type organic diradicaloids. Two quinoidal π‐extended B/N‐doped polycyclic hydrocarbons that feature fusion of the B/N‐heterocycle motif with the antiaromatic s‐indacene or dicyclopenta[b,g]naphthalene core were synthesized. This quinoidal π‐extension and B/N‐heterocycle leads to their open‐shell electronic nature, which stands in contrast to the multiple‐resonance effect of conventional B/N‐type emitters. These B/N‐type diradicaloids have modulated (anti)aromaticity and enhanced diradical characters comparing with the all‐carbon analogues, as well as intriguing properties, such as magnetic activities, narrow energy gaps and highly red‐shifted absorptions. This study thus opens the new space for both of B/N‐doped polycyclic π‐systems and heterocyclic diradicaloids.
Molecular Nickel Thiolate Complexes for Electrochemical Reduction of CO2 to C1–3 Hydrocarbons
Authors: Du Jiehao , Cheng Banggui , Yuan Huiqing , Tao Yuan , Chen Ya , Ming Mei , Han Zhiji , Eisenberg Richard 
Published: January 2023

AbstractWe report the unprecedented electrocatalytic activity of a series of molecular nickel thiolate complexes (1–5) in reducing CO2 to C1–3 hydrocarbons on carbon paper in pH‐neutral aqueous solutions. Ni(mpo)2 (3, mpo=2‐mercaptopyridyl‐N‐oxide), Ni(pyS)3− (4, pyS=2‐mercaptopyridine), and Ni(mp)2− (5, mp=2‐mercaptophenolate) were found to generate C3 products from CO2 for the first time in molecular complex. Compound 5 exhibits Faradaic efficiencies (FEs) of 10.6 %, 7.2 %, 8.2 % for C1, C2, C3 hydrocarbons respectively at −1.0 V versus the reversible hydrogen electrode. Addition of CO to the system significantly promotes the FEC1–C3 to 41.1 %, suggesting that a key Ni−CO intermediate is associated with catalysis. A variety of spectroscopies have been performed to show that the structures of nickel complexes remain intact during CO2 reduction.
A Carbon‐Negative Hydrogen Production Strategy: CO2Selective Capture with H2Production
Authors: Gao Mingyu , Fan Jiaxuan , Li Xintao , Wang Qian , Li Dianqing , Feng Junting , Duan Xue 
Published: January 2023

AbstractWe reported a strategy of carbon‐negative H2production in which CO2capture was coupled with H2evolution at ambient temperature and pressure. For this purpose, carbonate‐type CuxMgyFezlayered double hydroxide (LDH) was preciously constructed, and then a photocatalysis reaction of interlayer CO32−reduction with glycerol oxidation was performed as driving force to induce the electron storage on LDH layers. With the participation of pre‐stored electrons, CO2was captured to recover interlayer CO32−in presence of H2O, accompanied with equivalent H2production. During photocatalysis reaction, Cu0.6Mg1.4Fe1exhibited a decent CO evolution amount of 1.63 mmol g−1and dihydroxyacetone yield of 3.81 mmol g−1. In carbon‐negative H2production process, it showed an exciting CO2capture quantity of 1.61 mmol g−1and H2yield of 1.44 mmol g−1. Besides, this system possessed stable operation capability under simulated flu gas condition with negligible performance loss, exhibiting application prospect.
Improving the flame retardancy efficiency and mechanical properties of the intumescent flame retarded low‐density polyethylene by the dual actions of polyurea microencapsulation and aluminum hypophosphite
Authors: Jiang Licong , Gao Ming , Xiao Leqin , Wang Xinlong , Zhou Weiliang 
Published: January 2023

AbstractThe use of intumescent flame retardants to retard polyethylene usually had the disadvantages of low flame retardancy efficiency and poor compatibility between intumescent flame retardants and low‐density polyethylene (LDPE), which led to the reduction of mechanical properties of materials. In order to solve these issues, the microencapsulated ammonium polyphosphate (MAPP) and microencapsulated aluminum hypophosphite (MAHP) with polyurea were prepared through the interfacial polymerization of water‐in‐oil (W/O) microemulsions. The flame retarded polyethylene composites with MAPP and MAHP were manufactured. The LDPE composites with 17.3 wt% of MAPP and 3.9 wt% of MAHP possessed a LOI value of 27.3% and achieved the V‐0 standard. The PHRR and THR were remarkably decreased by 30.3% and 31.1% compared with that of the LDPE. Furthermore, the tensile strength of LDPE/MAPP‐MAHP was 19.1% higher than that of LDPE/APP‐AHP because of good dispersion and compatibility of MAPP and MAHP with LDPE. This work provides a new method to prepare flame‐retardant LDPE with high performance and the related mechanisms were discussed in detail.