ArtikelTuned Transport Path of Perovskite MAPbI3‐based Memristor Structurevon Uyen Tu et al. · 16.09.2023 The features of resistive random access memory, commonly known as RRAM, are investigated and elucidated using a simple Cr/MAPbI3/FTO three-layer structure. The device exhibits various resistance switching (RS) behaviors over a wide range of sweep vo...
ArtikelValence Fluctuation of Uranium Ions in Uranium Sesquinitride Revealed by Dynamical Mean‐field Theory Merged with Density Functional Theoryvon Ru‐song Li et al. · 16.09.2023 DFT+DMFT calculations in U2N3 show that j=5/2 and j=7/2 manifolds are in the weakly correlated metallic and insulating states, respectively. LS coupling scheme is feasible for 5f electrons, which are not in the orbital-selective localized state. Th...
ArtikelOn the Role of Charge Transfer in Many‐Body Non‐Covalent Interactions von Jan Řezáč et al. · 16.09.2023 Charge transfer between molecules can be arbitrarily switched on and off using Constrained Density Functional Theory (cDFT). We use it to quantify the contribution of charge transfer to the three-body interaction energy in molecular trimers and its ...
ArtikelColossal Stability of SiB11(BO)12−: An Implication as Potential Electrolyte in High‐Voltage Alkali‐ion Batteryvon Anoop Kumar et al. · 16.09.2023 Demonstration of SiB11BO12 − anion's colossal stability and application as high-voltage electrolytes in alkali metal-ion batteries. Being non-hazardous, halogen-free, highly stable, and super-halogen, SiB11BO12 −-based electrolytes possess a l...
Artikel19F VT NMR: Novel Tm3+ and Ce3+ Complexes Provide New Insight into Temperature Measurement Using Molecular Sensorsvon Felix Mysegaes et al. · 16.09.2023 Examination of the temperature coefficient of the 19F NMR signal in two different solvents. Therefore, different amino acid derivatives were synthesized. Also, for the first time the lanthanoid induced shift (δLIS) of the 19F NMR signal were examine...
ArtikelRare Spin Avoided σ‐σ Diradical Planar Tetracoordinate Boron Cluster: A Proto‐Star for Planar Pentacoordinationvon Namrata Gohain et al. · 16.09.2023 A star-like planar B3Li3 cluster containing a rare spin avoided σ-σ character, which acts as a proto-star for planar pentacoordinate boron clusters, B3Li3H3 0/+, has been predicted. Abstract We report a global planar star-like cluster B3Li3 featur...
ArtikelDual Role of Silicon‐based Matrices in Electron Exchange Matrices for Waste Treatmentvon Noy Cohen et al. · 16.09.2023 A heterogeneous advanced oxidation process (AOP) that proceeds in a silica-based electron exchange matrix (EEM) is utilized to remove para chloro aniline from pharmaceutical wastewater. Density functional calculations show that the silicon skeleton ...
ArtikelDirectly Bound Deuterons Increase X‐Nuclei Hyperpolarization using Dynamic Nuclear Polarizationvon Catriona H. et al. · 16.09.2023 Deuterated 13 C sites show 6.3-to-17.5-fold higher solid-state dynamic nuclear polarization (DNP) induced hyperpolarization than their respective protonated sites. Deuterated 15N sites show 1.3-fold higher polarization than their respective pro...
ArtikelDoes Chiral Sensitivity of a Structure Depend on the Metal Core? Alkali Ion Complexes of Cyclo(Tyr‐Tyr)von Koki Yoshizawa et al. · 16.09.2023 Alkali metal complexes of cyclic dipeptide cyclo Tyr-Tyr isolated in a cryogenic ion trap show a structural motif that strongly depends on the relative chirality of the tyrosine residues and on the size of the metal ion. Abstract Alkali metal comp...
ArtikelTailored Porous Transport Layers for Optimal Oxygen Transport in Water Electrolyzers: Combined Stochastic Reconstruction and Lattice Boltzmann Methodvon Jiang Liu et al. · 16.09.2023 Generated oxygen and supplied water compete with the available void space in the porous transport layer of water electrolyzers at all times. The direct removal of the product oxygen is essential to minimize losses in the electrochemical efficiency. ...
ArtikelStudying Molecular Rearrangement of P1 Dye at a Passivating Alumina Surface Using Vibrational Sum‐Frequency Generation Spectroscopy: Effect of Atomic‐Level Roughnessvon Ratnadip De et al. · 16.09.2023 A combined experimental method involving vibrational-sum frequency generation spectroscopy, X-ray photoelectron spectroscopy and photoluminescent measurements is employed to investigate the molecular ordering and packing density at the surface of a ...
ArtikelLuminescence and Stability of 1,4,5‐Triaryl‐1,2,3‐Triazolesvon Brandon D. et al. · 16.09.2023 The photochemical and photophysical outcomes of the substitution of an electron-donating aryl group on a 1,2,3-triazole core are sensitive to the point of attachment. Abstract The fluorescence, phosphorescence, and photochemical properties of di- ...
ArtikelA Complex Reaction Network Model for Spontaneous Mirror Symmetry Breaking in Viedma Deracemizationsvon María E. et al. · 16.09.2023 Numerical simulations based on a truncated Becker-Döring microreversible network elucidate the phenomenon of symmetry breaking in Viedma deracemizations. Considering primary nucleation, crystal growth, dissolution, and attrition, the model successfu...
ArtikelActinide‐Actinide Bonding: Electron Delocalisation and σ‐Aromaticity in the Tri‐Thorium Cluster [{Th(η8‐C8H8)(μ‐Cl)2}3K2]von Josef Tomeček et al. · 16.09.2023 The 3-centre-2-electron actinide–actinide bonding in the tri-thorium cluster [{Th(η8-C8H8)(μ-Cl)2}3K2] is analysed by several computational methods to study electron delocalisation and responses to an applied magnetic field, yielding a consistent pi...
ArtikelPhotobleaching Kinetics and Effect of Solvent in the Photophysical Properties of Indocyanine Green for Photodynamic Therapyvon Johan Sebastián et al. · 16.09.2023 The photophysical of ICG recorded by absorption spectrum and analyzed by PDT bleaching macroscopic model at different oxygen concentrations. Abstract Indocyanine green is an attractive molecule for photodynamic therapy due to its near infrared abs...
ArtikelFront Cover: 19F VT NMR: Novel Tm3+ and Ce3+ Complexes Provide New Insight into Temperature Measurement Using Molecular Sensors (ChemPhysChem 18/2023)von Felix Mysegaes et al. · 16.09.2023 The Front Cover shows 19F-labeled molecules studied in two different liquids. By using 19F-MR signals (here the mountain), determination of the local temperature is possible. Signal intensities decrease with increasing temperature. The chemical shif...
ArtikelCover Feature: Luminescence and Stability of 1,4,5‐Triaryl‐1,2,3‐Triazoles (ChemPhysChem 18/2023)von Brandon D. et al. · 16.09.2023 The Cover Feature represents three properties of fluorescent triaryl-1,2,3-triazoles that are of practical significance. These compounds undergo photoconversion to indoles (left), exhibit bright emission of solvent-actuated colors (middle), and prod...
ArtikelCover Feature: Studying Molecular Rearrangement of P1 Dye at a Passivating Alumina Surface Using Vibrational Sum‐Frequency Generation Spectroscopy: Effect of Atomic‐Level Roughness (ChemPhysChem 18/2023)von Ratnadip De et al. · 16.09.2023 The Cover Feature illustrates surface-sensitive probing of a molecularly functionalized model photoelectrode with vibrational sum frequency generation (VSFG) spectroscopy. VSFG spectroscopy unravels the effect of the surface roughness on the adsorpt...
ArtikelCover Feature: Rare Spin Avoided σ‐σ Diradical Planar Tetracoordinate Boron Cluster: A Proto‐Star for Planar Pentacoordination (ChemPhysChem 18/2023)von Namrata Gohain et al. · 16.09.2023 The Cover Feature illustrates the theoretical prediction of the global minimum of a star-like planar pentacoordinate boron cluster originated from a rare spin avoided σ-σ diradical planar tetracoordinate boron cluster. Cover design by Kangkan Sarmah...
ArtikelUnderstanding the Buoy Effect of Surface‐Enriched Pt Complexes in Ionic Liquids: A combined ARXPS and Pendant Drop Study
ArtikelEffects of Intra‐Base Pair Proton Transfer on Dissociation and Singlet Oxygenation of 9‐Methyl‐8‐Oxoguanine‐1‐Methyl‐Cytosine Base‐Pair Radical Cations
ArtikelProbe Beam Dichroism and Birefringence in Stimulated Raman Scattering in Polyatomic Moleculesvon Bogdan V. et al. · 22.09.2023 The contributions of the dichroism and birefringence to the SRS signal depend strongly on the energy level structure of the molecular sample. They can be separated experimentally by using an appropriate probe beam polarization analyzer installed in ...
ArtikelHigh‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller moleculesvon Akexander O. et al. · 22.09.2023 “In order to explain the enhancement of catalytic activities in atomic metal clusters, the concept of ‘structural fluxionality’ has been frequently invoked…” This and more about the story behind the front cover can be found in the Research Article a...
ArtikelPlatinum‐DNA Origami Hybrid Structures in Concentrated Hydrogen Peroxidevon Mariana Alarcón‐Correa et al. · 22.09.2023 DNA origami nanostructures are surprisingly stable in up to 5 % hydrogen peroxide over the course of three days and can thus be rendered catalytically active through efficient and reliable coupling to platinum nanoparticles. Abstract The DNA origa...
ArtikelAnalysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effectvon Darya Aleinikava et al. · 22.09.2023 Vibrational temperatures of pure and mixed 13-atom Ni/Al clusters as a function of the cluster composition and internal energy. Abstract A novel analysis of the dynamical behavior of nanoalloy systems, as represented by model Ni/Al 13-atom cluster...
ArtikelConformal Coverage of ZnO Nanowire Arrays by ZnMnO3: Room‐temperature Photodeposition from Aqueous Solutionvon Karin Rettenmaier et al. · 22.09.2023 Crystalline–amorphous biphasic ZnMnO3 was photodeposited by a one-step, room-temperature process from an aqueous precursor solution onto ZnO nanowires. The specific morphology of the photodeposit and its homogeneous dispersion at the nanowire surfa...
ArtikelAg‐Doped Free‐Standing 2D TiO2 Sheets: Electronic, Optical, Magnetic, and Self‐Healing Behaviour
ArtikelBackground‐Free Detection of Spin‐Exchange Dynamics at Ultra‐Low Magnetic Fieldvon Michele Kelley et al. · 21.09.2023 The Cover Feature illustrates the transfer of polarization from 129Xe nuclear spins, polarized via spin exchange optical pumping, to thermally polarized 1H spins in solution. The enhancement of the 1H spin polarization is obtained by simply bubbling...
ArtikelAmbient Pressure X‐ray Photoelectron Spectroscopy Study of Oxidation Phase Transitions on Cu(111) and Cu(110)von Shucheng Shi et al. · 21.09.2023 Phase diagrams show the transitions of O/Cu→Cu2O→CuO on both Cu(111) and Cu(110) surfaces during the oxidation process. The oxygen adsorption induced c(6×2)-O reconstruction provides a relatively stable surface oxide layer on Cu(110), resulting a hi...
ArtikelResonant Fragmentation of the Water Cation by Electron Impact: a Wave‐Packet Studyvon Ignacio Benito‐Gómez et al. · 21.09.2023 The Cover Feature illustrates the decay of a resonance state of the water molecule into a vibrationally excited water cation (autoionization) or to neutral fragments (dissociative recombination). The branching ratio between the two channels depends ...
ArtikelVoltage‐ and Power‐Conversion Performance of Bi‐functional ZrO2 : Er3+/ Yb3+ Assisted and Co‐sensitized Dye Sensitized Solar Cells for Internet of Things Applicationsvon Ambapuram Meenakshamma et al. · 20.09.2023 A bifunctional ZrO2 : Er3+/Yb3+ co-sensitized dye-sensitized solar cell shows a power conversion efficiency of 12.35 %. Six cells connected in series gave a VOC of 4.52 V, which is sufficient to power up internet of things (IoT) devices. Abstra...
ArtikelDirect Experimental Observations of Ion Distributions during Overcharging at the Muscovite‐Water Interface by Adsorption of Rb+ and Halides (Cl−, Br−, I−) at High Salinityvon Julia Neumann et al. · 20.09.2023 Classical electric double layer (EDL) models fail to describe ion distributions at charged solid-liquid interfaces at high salinity, where non-classical effects such as ion-ion correlations play a role. Here, the authors report the direct experiment...
ArtikelOn The Nature of FeIV=Oaq in Aqueous Media: A DFT analysisvon Basil Raju et al. · 20.09.2023 Density functional calculations demonstrate that the FeIV=O2+ aq complexes form different analogous complexes according to the pH of the system. Abstract FeIV=Oaq is a key intermediate in many advanced oxidation processes and probably in biologica...
ArtikelSequence‐Specific Relay Recognition of Multiple Anions: An Interplay between Proton Donors and Acceptors
ArtikelAza‐Michael Addition in Explicit Solvent: A Relative Energy Gradient – Interacting Quantum Atoms Study
ArtikelUnraveling the Photophysical Characteristics, Aromaticity, and Stability of π–Extended Acene‐Quinodimethyl Thioamides†von Guang Yang et al. · 20.09.2023 Local pro-aromaticity in acene thioamides chromophores is conducive to triplet photochemistry. However, additional aromatic sextet(s) on the π-core of these chromophores would affect their photostability and photochemistry. Abstract Poly-aromatic ...
ArtikelBromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Studyvon Eva Marie et al. · 20.09.2023 The adsorption and thermal stability of bromine on Rh(111) is investigated by synchrotron radiation-based XPS, LEED and DFT. Depending on the coverage, four different superstructures are observed. At low coverages, bromine occupies fcc hollow sites ...
ArtikelOrganic Fluorine Compounds and Their Uses as Molecular MR‐Based Temperature Sensorsvon Christian Bruns et al. · 20.09.2023 Fluorinated organic molecules can be used as thermosensors for MR-based temperature determination. Thirteen fluorinated organic substrates were investigated with regard to the temperature sensitivity of their 19F MR signal(s) in aqueous solution. Su...
ArtikelTrihydrogen Cation Helium Clusters: A New Potential Energy Surfacevon José Bretón et al. · 20.09.2023 A simple and new analytical potential energy surface (PES) for the interaction between the rigid trihydrogen cation and the helium atom is presented. This analytical PES is based on polarization and dispersion-repulsion forces. The parameters of thi...
ArtikelInsight into the Structure of MOF‐Containing Hybrid Polymeric Microspheresvon Marta Goliszek et al. · 20.09.2023 Polymer science has exploited MOFs for various purposes, which is due to the fact that these structures are ideal platforms for identifying design features for advanced functional materials. The mechanism of polymerization using MOFs is still largel...
ArtikelThe Reaction of Muonium with Hydrogen Peroxide in Aqueous Solutionvon Paul W. et al. · 20.09.2023 Experimental data on muonium kinetics in water greatly expands the set of experimental data on kinetic isotope effects in the reactions of H atoms with H2O2 and its conjugate base HOO−. Abstract Rate constants for the reactions of muonium (Mu) (th...
ArtikelExposing the Oxygen‐Centered Radical Character of the Tetraoxido Ruthenium(VIII) Cation [RuO4]+von Mayara Silva et al. · 20.09.2023 Production of gas-phase [RuO4]+ via oxidation of ruthenium cations by ozone allows for the direct probing of its oxygen-centered radical character by X-ray absorption spectroscopy. Combining experiment and quantum-chemical calculations, the authors...
ArtikelMolecular Conformations of Shape Anisometrically Variant Mesogens in Liquid Crystalline Phase Studied by 13C NMR Spectroscopy
ArtikelEco‐friendly Synthesis of Silver Nanoparticles and its Application in Hydrogen Photogeneration and Nanoplasmonic Biosensingvon Guilherme B. et al. · 18.09.2023 Silver NPs between 7.0 and 12.8 nm in size are prepared in diluted aqueous solutions containing only radish extracts or honey by microwave irradiation. The AgNPs are assembled in a nanoplasmonic biosensor chip for biomarkers detections and used as c...
ArtikelRole of Dipolar Organic Cations on Light‐triggered Charge Transfer at TiO2/CH3NH3PbI3 Interfacesvon Mingfang Zhang et al. · 18.09.2023 Light-triggered charge transfer across pristine and defective TiO2/CH3NH3PbI3 interfaces with different orientations of the organic cations is studied using first-principles calculations, indicating that the negatively (positively) charged CH3 (NH3)...
ArtikelHeterogeneous Electrocatalytic Oxygen Evolution Reaction by a Sol‐Gel Electrode with Entrapped Na3[Ru2(μ‐CO3)4]: The Effect of NaHCO3von Shiran Aharon et al. · 18.09.2023 A sol-gel electrode containing the ruthenium complex Na3[Ru2(μ-CO3)4] is used as a stable working electrode in OER while showcasing the cathodic shift and the relatively increased current in the presence of NaHCO3. Abstract The Na3[Ru2(μ-CO3)4] co...
ArtikelA Novel Quasi‐Planar Two‐dimensional Carbon Sulfide with Negative Poisson's Ratio and Dirac Fermionsvon Naga Venkateswara et al. · 18.09.2023 The two-dimensional carbon sulfide, named subunene, is primarily designed using the experimentally synthesized sulflower molecule. It exhibits a dynamical, thermal, and mechanical stability with negative Poisson's ratio. Subunene furnishes linear ba...
ArtikelNovel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting
ArtikelDevelopment and Verification of a Diagnostic Technology for Waste Battery Deterioration Factorsvon Sunghun Jung et al. · 15.09.2023 Analytical methods for diagnosing the deterioration of waste batteries are reported. More specifically, the study focuses on: (1) trend analysis based on eleven key performance indicators as a method of deterioration diagnosis by fitting fifth-degre...
ArtikelUnveiling the Noncovalent Interaction of Thiazol‐2‐ylidene and its Derivatives as N‐heterocyclic Carbene with Different Proton Donor Molecules
ArtikelFluorine Substitution of TCNQ Alters the Redox‐Driven Catalytic Pathway for the Ferricyanide‐Thiosulfate Reactionvon Anbrah E. et al. · 15.09.2023 Fluorination of TCNQ tunes the redox potential and can alter catalytic mechanisms. Accordingly, TCNQF4 1− and TCNQF2 1− can act as catalysts for the ferrocyanide-thiosulfate reaction via the same mechanism, which differs from that found for TCNQ. Cu...
ArtikelImpact of Top Electrodes (Cu, Ag, and Al) on Resistive Switching behaviour of Cu‐rich Cu2ZnSnS4 (CZTS) Ideal Kesteritevon Ankit Kumar et al. · 15.09.2023 The resistive switching behaviour of Cu2ZnSnS4 material on ITO substrate with three different top electrodes (Cu, Ag, and Al) and work function is demonstrated. The Ag top electrode-based resistive random-access memory device shows more stable resis...
ArtikelCucurbit[6]uril Hyperpolarized Chemical Exchange Saturation Transfer Pulse Sequence Parameter Optimization and Detectability Limit Assessment at 3.0T
ArtikelOH radical‐induced oxidation in nucleosides and nucleotides unraveled by tandem mass spectrometry and IRMPD spectroscopy
ArtikelStructural and Chemical Properties of NiOx Thin Films: Oxygen Vacancy Formation in O2 Atmosphere
ArtikelPair Distribution Functions from Liquid Jet Nanoparticle Suspensions using Femtosecond X‐ray Pulses
ArtikelSmolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full Dimensionalityvon David Lauvergnat et al. · 12.09.2023 A quantum dynamics approach that combines a Smolyak scheme and curvilinear coordinates is described. It is applied to the computation of malonaldehyde tunneling splitting in full dimensionality. Abstract In 1963 Smolyak introduced an approach to o...
ArtikelB‒N co‐doped biphenylene as a metal‐free cathode catalyst for Li‐O2 batteries: a computational study
ArtikelNiO/ZnO Composite Derived Metal‐Organic Framework as Advanced Electrode Materials for Zinc Hybrid Redox Flow Battery
ArtikelValue‐added conversion of ethanol on morphologically controlled and defect‐engineered titanium dioxide nanorods
ArtikelPost‐Synthetic Modification of Zr‐based Metal‐Organic Frameworks with Imidazole: Variable Optical Behavior and Sensingvon Dibya Prakash et al. · 08.09.2023 Post-synthetic modification (PSM) with imidazole makes UiO-66-NH2 metal-organic framework (MOF) luminescent. This enables it to detect health-hazardous pollutants such as acetone, aq. Fe3+, and aq. CO3 2− by luminescence ON/OFF. This PSM MOF exhibit...
ArtikelEffects of Charged Surfactants on Interfacial Water Structure and Macroscopic Properties of the Air‐Water Interface
ArtikelExperimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag+von Johannes Oschwald et al. · 06.09.2023 Gas-phase complexes of [n]helicenes with n=6, 7 and 8 and silver(I) cation are generated. Besides the well-established [1 : 1] helicene/Ag+-complex in which the helicene provides a tweezer-like surrounding for the Ag+, there is also a [2 : 1] comple...
ArtikelCompeting Excited State Hydrogen and Proton Transfer Processes in 6‐Azaindole ‐ S3,4 and 2,6‐Diazaindole ‐ S3,4 Clusters (S= H2O, NH3)
ArtikelAttachment of Hydrogen Molecules to Atomic Ions (Na+, Cl‐): Examination of an Adiabatic Separation of the H2 Rotational Motion
ArtikelPartial Hydrolysis of Diphosphonate Ester During the Formation of Hybrid TiO2 Nanoparticles: Role of Acid Concentration
ArtikelFacile Formation of Sulfurized Nanorod‐Like ZnO/Zn(OH)2 and Hierarchical Flower‐Like γ‐Zn(OH)2/ϵ‐Zn(OH)2 from a Green Synthesis and Application as Luminescent Solar Concentratorvon Aline Varella et al. · 04.09.2023 Green synthesis of sulfurized nanorod (NR)-like ZnO/Zn(OH)2 and hierarchical flower-like γ-Zn(OH)2/ϵ-Zn(OH)2 is reported for luminescent solar concentrators (LSC)-photovoltaic (PV) system. This combination shows a superior solar PV performance over ...
ArtikelInterfacial Coupling of Graphene with Nickel Nanoparticles for Water Splitting and Urea Oxidation: A Spectroelectrochemical Investigationvon Sanjit Saha et al. · 01.09.2023 Efficient HER, OER, and UOR catalytic properties are achieved by interfacial coupling of 2D graphene and Ni-nano particles. Spectro-electrochemical study of Ni/graphene films of various stoichiometry reveals the dependence of the catalytic property ...
ArtikelRole of the Residue Q1919 in Increasing Kinase Activity of G2019S LRRK2 Kinase: A Computational Studyvon Avigyan Naskar et al. · 31.08.2023 Hydrogen bonding of S1179 with R1077 and E1078 in S1 state and S2 state are responsible for their stability and thus, increase the kinase activity. Abstract Mutations in multi-domain leucine-rich repeat kinase 2 (LRRK2) have been an interest to re...
ArtikelEnhanced Four‐Electron Selective Oxygen Reduction Reaction at Carbon‐Nanotube‐Supported Sulfonic‐Acid‐Functionalized Copper Phthalocyaninevon Mamta Yadav et al. · 31.08.2023 Nitrogen-doped multi-walled carbon nanotubes (NMWCNTs) are synthesized. Further, sulfonic-acid-functionalized copper phthalocyanine (CuPc-SO3 −) is integrated into the NMWCNTs (NMWCNTs-CuPc-SO3 −) and characterized. The NMWCNT-CuPc-SO3 − material is...
ArtikelRaman Spectroscopy of Formamidinium‐Based Lead Mixed‐Halide Perovskite Bulk Crystalsvon Supriya Ghosh et al. · 31.08.2023 Halide doping in perovskites helps to improve the stability of the structure, which is very important for solar-cell applications. Raman spectroscopy and DFT calculations prove to be a combination of powerful techniques for investigating the structu...
ArtikelTheoretical Understanding on the Facilitated Photoisomerization of a Carbonyl Supported Borane System
ArtikelCalculation of Ionization, Excitation and Electron Capture Cross Sections for Be4++H(2s, 2p) Collisionsvon Clara Illescas · 28.08.2023 Collisions between (excited) hydrogen atoms and beryllium impurity ions are expected to occur inside fusion reactors and the cross sections of all inelastic processes are then needed. A comparative study of H(2s) and H(2p) targets in collision with ...
ArtikelHydrogen‐induced sulfur vacancies on the MoS2 basal plane studied by AP‐XPS and DFT calculations
ArtikelRemarkable Enhancement of Hole Mobility of Novel DA‐D’‐AD Small Molecules by Thermal Annealing: Effect of the D’‐Bridge Block.von Ilya E. et al. · 25.08.2023 Four novel conjugated small molecules (SM) are designed as organic semiconductor materials. Thermal treatment is shown as a powerful approach to control the morphology of SM-based thin films. Remarkable enhancement of hole mobilities of ca. 50 times...
ArtikelElectronic Structure of the Low‐Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2von Markella A. et al. · 24.08.2023 The triatomic MoS2 molecule is the building component of solid MoS2. In this work, the electronic structure and chemical bonding of 16 low-lying states of triatomic MoS2 are studied. The low-lying septet states of triatomic MoS2 are found to be invo...
ArtikelA detailed insight into the effects of morphologies of cerium oxide on Fenton‐like reactions for different applications
ArtikelPhotoexcited Carrier Transfer in CuInS2 Nanocrystal Assembly by Suppressing Resonant‐Energy Transfervon Yasushi Hamanaka et al. · 23.08.2023 Photoexcited carrier transfer in high-density assemblies of Cd- and Pb-free semiconductor nanocrystals of chalcopyrite CuInS2 is investigated. By suppressing the competing process via excitation-energy transfer between nanocrystals, thermally activa...
ArtikelTunable Gas‐Gas Reactions through Nanobubble Pathwayvon Ruiyi Zhang et al. · 23.08.2023 The feasibility of gas-gas reaction between H2 and O2 bulk nanobubbles is demonstrated, which deepens the understanding on the non-combustion gas-gas reaction mechanism in nanoscale space. It also provides new pathways for green energy conversion an...
ArtikelChemical Tailoring Assisted non‐TADF to TADF Switching in Carbazole‐Benzophenone Emitter ‐ An In‐silico Investigation
ArtikelComputational Insights on the Hydride and Proton Transfer Mechanisms of D‐Arginine Dehydrogenasevon Ibrahim Yildiz · 21.08.2023 PaDADH is an amine oxidase that catalyzes the conversion of D-arginine into iminoarginine. The authors formulate computational models based on the ONIOM method to elucidate the oxidation mechanism of D-arginine into iminoarginine using the crystal s...
ArtikelNeI2 Photofragmentation Dynamics Through Quasiclassical and Semiclassical Studiesvon Loidel Puentes‐Milián et al. · 21.08.2023 The photodissociation of NeI2 is studied within the quasi-classical trajectories and trajectory surface hopping frameworks for vibrational levels v=13, …, 23. Several observables such as, lifetime, dissociation channels among others are reported and...
ArtikelStructural and Electronic Properties of Two‐Dimensional Materials: A Machine‐Learning‐Guided Prediction
ArtikelSolvent Dependency of Catalyst‐Substrate Aggregation Through π‐π Stacking in Photoredox Catalysisvon Luke Wylie et al. · 16.08.2023 The formation of photoredox catalyst assemblies on substrates is investigated using molecular dynamics via the angle, distance and longevity of the interactions. In addition, the solvent effect on these complex formations is also examined. Abstrac...
ArtikelEffect of Fluoride Atoms on the Electrochemical Performance of Tetracyanoquinodimethane(TCNQ) Electrodes in Zinc‐ion Batteriesvon Shuchan Wang et al. · 16.08.2023 The effects of fluorine as an electron-absorbing group substitute on the structure, morphology, electrochemical properties, and storage mechanism of zinc ions of TCNQ were investigated. The F atom can increase the redox potential of TCNQ, but it is ...
ArtikelInvestigating Possible Dipole‐Bound States of Cyanopolyynes: the Case for the C5N− Anion Detected in Interstellar Space.
ArtikelCreating Hydrophobic Foils From Biopolymer Blends Using Mechanical Microimprintingvon Hang Liu et al. · 14.08.2023 The surface topography of biopolymer foils is modified by mechanical imprinting on a submillimeter length scale. The created patterns strongly influence the wetting behavior and allow the preparation of hydrophobic surfaces with controlled solid-liq...
ArtikelFe‐Doped CoS2 Nanoarrays: Efficient Electrocatalytic Nitrate Reduction to Ammonia under Ambient Conditionsvon Xiaoliang Lu et al. · 14.08.2023 Fe doping CoS2 nanoarrays can effectively catalyze the formation of NH3 from nitrate (NO3 −) under ambient conditions. At −0.9 V (vs. RHE), the NH3 yield rate (RNH3) of Fe−CoS2/CC is 17.8×10−2 mmol h−1 cm−2 with a Faraday efficiency (FE) of 88.93 %....
ArtikelLutidyl Radical Photoelectron Spectra Reveal Additive Substituent Effects on Benzyl Derivatives’ Ionization Energyvon Keisuke Kanayama et al. · 11.08.2023 Threshold photoelectron spectroscopy with vacuum ultraviolet synchrotron radiation and quantum chemical calculations shed new light on the ionization energies of xylyl, picolyl and lutidyl radicals. N- and CH3-substituent effects on the ionization e...
ArtikelAn Exploration of the Hydrogen Bond Donor Ability of Ammoniavon Dhritabrata Pal et al. · 11.08.2023 Not so common hydrogen bond donor ability of ammonia is explored with three different acceptors using matrix isolation technique. 1 : 1 complex of [NH3-Se(CH3)2] shows the maximum red-shift followed by [NH3-S(CH3)2] and [NH3-O(CH3)2], although the s...
ArtikelAr+ ArH+ Reactive Collisions of Astrophysical Interest: The Case of 36Arvon María Judit et al. · 11.08.2023 A complete theoretical investigation of the 36Ar+36ArH+ reactive collision involving the most abundant Argon isotope in the interstellar medium. Abstract The reactive collision between 36Ar and the 36ArH+ species has been investigated by means of ...
ArtikelOrganometallic Allene (μ‐C)(Fe(CO)4)2: Bridging Carbon showing Transformation from Classical Electron‐Sharing Bonding to Double σ‐Donor and Double π‐Acceptor Ligation
ArtikelSponge‐phase Lipid Droplets as Synthetic Organelles: An Ultrafast Study of Hydrogen Bonding and Interfacial Environmentsvon Cong Xu et al. · 10.08.2023 Lipid phase transitions in synthetic glycolipid and non-ionic surfactant systems were investigated to understand the interplay between composition and morphology in the design of biomimetic organelles. Surfactant insertion and configuration contribu...
ArtikelCorrelation between Interfacial Structures and Device Performance: The Double‐Edged Sword Effect of Lead Iodide in Perovskite Solar Cellsvon Bingchu Tian et al. · 10.08.2023 A comprehensive study of the electronic structures at the interface between CH3NH3PbI3 and C60 with and without the modification of PbI2 was carried out using in situ synchrotron radiation photoemission spectroscopy. It was found that there is an in...
ArtikelSolvent Effects on the 1H‐NMR Chemical Shifts of Imidazolium‐Based Ionic Liquidsvon Ming‐Xuan Du et al. · 10.08.2023 The 1 H-NMR chemical shifts of imidazolium-based ionic liquids (ILs) exhibit significant and complex solvent dependences, reflecting the sophisticated structure of ILs in different solvents. In this work, the solvent effects of the 1H-NMR chemi...
ArtikelHydrogen Peroxide Production of Individual Nanosecond Pulsed Discharges Submerged in Water of Elevated Conductivityvon Raphael Rataj et al. · 10.08.2023 Discharges in water confront low energy efficiency when used for treating surface water due to increased conductivities. Accordingly, reactive species production of single discharges was studied for different water conductivities and the dielectric ...
ArtikelRedox Properties and in Vivo Magnetic Resonance Imaging of Cyclodextrin‐Polynitroxides Contrast Agentsvon Lorenzo Franco et al. · 08.08.2023 Cyclodextrin-based supramolecular polynitroxides with good solubility in water, good cytocompatibility and long in vivo lifetime have been synthesized and tested for the in vivo magnetic resonance imaging of glioma. Abstract This paper reports the...
ArtikelGel Polymer Electrolytes with Talc as a Natural Mineral Filler and a Biodegradable Polymer Matrix in Sodium‐Ion Batteriesvon Agnieszka Swiderska‐Mocek et al. · 04.08.2023 Natural and abundant talc is used as inert filler in gel polymer electrolytes in sodium-ion batteries. A moderate amount of talc (1 and 3 wt%), coupled with sulfolane as a plasticizer and biodegradable matrix of poly(vinyl alcohol), ensures the best...
ArtikelUnderstanding Refractive Index Changes in Homologous Series of Unbranched Organic Compounds Based on Beer's Lawvon Thomas G. et al. · 04.08.2023 Abstract Changes of the refractive index for homologous series of hydrocarbons are usually plotted versus the density. While there is a clear linear dependence for alkanes and alkenes, the linearity deteriorates for homologous series with functio...
ArtikelThe Prenucleation Equilibrium of the Parathyroid Hormone Determines the Critical Aggregation Concentration and Amyloid Fibril Nucleationvon Bruno Voigt et al. · 04.08.2023 The functional amyloid fibril forming parathyroid hormone exhibits a prenucleation monomer-oligomer equilibrium with concentration dependent cluster sizes. Here, the critical concentration for fibril formation is the minimum concentration of a trime...
ArtikelIntermediates‐induced CO2 Reduction Reaction Activity at Single‐Atom M−N2 (M=Fe, Co, Ni) Sitesvon Kang Liu et al. · 04.08.2023 The mechanism and activity of CO2 reduction at single-atom M−N2 sites is investigated using density functional theory calculations. The asymmetric *O*CO tends to split into the *CO intermediate and the *OH intermediate at the single-atom M−N2 sites....
ArtikelFacet‐Dependent Formation and Adhesion of Au Oxide and Nanoporous Au on Poly‐Oriented Au Single Crystals von Evelyn Artmann et al. · 03.08.2023 The adhesion of Au oxide and NPG films on a Au substrate was investigated at high voltages with respect to the crystallographic orientation. While the Au oxide films formed are homogeneous in most cases, the NPG films show a strong dependence on the...
ArtikelRetraction: Gold nanoparticles immobilized on electrospun titanium dioxide nanofibers for catalytic reduction of 4‐nitrophenol
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