41,235 results match your criteria theoretical calculations


Separation of Fe from wastewater and its use for NOx reduction; a sustainable approach for environmental remediation.

Chemosphere 2022 May 24:135103. Epub 2022 May 24.

College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen, 518060, PR China. Electronic address:

The nitrogen and sulphur oxide (NO and SO) emissions are causing a serious threat to the existence of life on earth, requiring their effective removal for a sustainable future. Among various approaches, catalytic or electrochemical reduction of air pollutants (NO) has gained much attention due to its high efficiency and the possibility of converting these gases into valuable products. However, the required catalysts are generally synthesized from lab-grade chemicals, which may not be a sustainable approach. Read More

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Theoretical evaluation of poly(amidoamine) dendrimers with different peripheral groups as a purinethol drug delivery system in aqueous medium.

Colloids Surf B Biointerfaces 2022 May 4;216:112534. Epub 2022 May 4.

Department of Chemistry, University of Delhi, Delhi 110007, India.

In this work, density functional theory calculations were used to study the association of PUR with amine- and acetyl-terminated PAMAM dendrimers considering implicit solvent effect at neutral and low pH conditions. Frontier molecular orbitals' analysis indicates that the electronic properties of dendrimers are extremely sensitive to the presence of PUR molecule at both neutral and low pH conditions. Encapsulation of PUR molecule into the both amine- and acetyl-terminated PAMAM dendrimers leads to a Gibbs free energy of (ΔG) - 20. Read More

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Vibrational Stark Effects: Ionic Influence on Local Fields.

J Phys Chem Lett 2022 May 27:4905-4911. Epub 2022 May 27.

NanoPhotonics Centre, Department of Physics, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, U.K.

Molecules containing vibrational Stark shift reporters provide a useful tool for measuring DC electric fields . To quantify this effect theoretically, density functional theory (DFT) calculations are usually utilized in a uniform electric field. However, using a combined theoretical and experimental study, we demonstrate here that uniform field DFT cannot simultaneously model the behavior of the three strongest vibrational modes in molecules forming a monolayer on an electrode. Read More

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Which Is Better for Hydrogen Evolution on [email protected] Heterostructures from a Theoretical Perspective: Single Atom or Monolayer?

ACS Appl Mater Interfaces 2022 May 27. Epub 2022 May 27.

Guangzhou Key Laboratory for New Energy and Green Catalysis, School of Chemistry and Chemical Engineering, Guangzhou University, Guangzhou 510006, China.

Single atom (SA)- and monolayer (ML)-supported catalysts are two main technical routines to increase electrochemical catalytic performance and reduce cost. To date, it is still a debate which one is better for catalysis in experiments as both routines face a puzzling problem of searching for balance between stability and catalytic activity. Here, hydrogen evolution on two-dimensional 2H-MoS with SA- and ML-adsorbed metal atoms (23 kinds in total) is taken as an example to solve this question by first-principles calculations. Read More

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Enhancing CH Capture from Coalbed Methane through Tuning van der Waals Affinity within Isoreticular Al-Based Metal-Organic Frameworks.

ACS Appl Mater Interfaces 2022 May 27. Epub 2022 May 27.

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.

Efficient separation of the CH/N mixture is of great significance for coalbed methane purification. It is an effective strategy to separate this mixture by tuning the van der Waals interaction due to the nonpolar properties of CH and N molecules. Herein, we prepared several isoreticular Al-based metal-organic frameworks (MOFs) with different ligand sizes and polarities because of their high structural stability and low cost/toxicity feature of Al metal. Read More

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How Pioneer Transcription Factors Search for Target Sites on Nucleosomal DNA.

J Phys Chem B 2022 May 27. Epub 2022 May 27.

Department of Physics and Astronomy, Rice University, Houston, Texas 77005, United States.

All major biological processes start after protein molecules known as transcription factors detect specific regulatory sequences on DNA and initiate genetic expression by associating to them. But in eukaryotic cells, much of the DNA is covered by nucleosomes and other chromatin structures, preventing transcription factors from binding to their targets. At the same time, experimental studies show that there are several classes of proteins, called "pioneer transcription factors", that are able to reach the targets on nucleosomal DNA; however, the underlying microscopic mechanisms remain not well understood. Read More

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Cation Regulation to Investigate the Chalcogenide Borate RENbMgSBO (RE = La-Nd) Family.

Inorg Chem 2022 May 27. Epub 2022 May 27.

School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, Jiangsu, P. R. China.

Chalcogenide borates have been developed and are considered an attractive system due to their favorable physical properties such as magnetism and nonlinear optical effects. Here, isostructural RENbMgSBO (RE = La-Nd) compounds in the title family have been obtained through cation regulation in rare-earth and VB group metals. This family crystalizes in the centrosymmetric 3̅ space group and features 3D frameworks formed by {[Mg(NbBO)]} polyanionic layers and QRE octahedra. Read More

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Analyses on intracellular Fe with a rhodamine probe: "turn-on" response, specific recognition and bioimaging.

Anal Methods 2022 May 27. Epub 2022 May 27.

School of Pharmacy, Xi'an Medical University, Xi'an, Shaanxi 710021, PR China.

To overcome the existing difficulty in distinguishing ferric from ferrous ions, a rhodamine-containing probe was designed to combine with Fe based on an opening-closing transformation of the spirolactam ring in the rhodamine moiety. Through a specific and stoichiometric fluorescence response towards Fe by 1 : 1 binding accompanied by an obvious color change in the recognition process of Fe, a "naked-eye" detection method of Fe in an aqueous environment is possible. Theoretical calculations gave a possible recognition mechanism of the probe-Fe system. Read More

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Influence of the emission site on the photoelectron circular dichroism in trifluoromethyloxirane.

Phys Chem Chem Phys 2022 May 27. Epub 2022 May 27.

Institut für Kernphysik, Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany.

We report a joint experimental and theoretical study of the differential photoelectron circular dichroism (PECD) in inner-shell photoionization of uniaxially oriented trifluoromethyloxirane. By adjusting the photon energy of the circularly polarized synchrotron radiation, we address 1s-photoionization of the oxygen, different carbon, and all fluorine atoms. The photon energies were chosen such that in all cases electrons with a similar kinetic energy of about 11 eV are emitted. Read More

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Orthogonal State Reduction Variational Eigensolver for the Excited-State Calculations on Quantum Computers.

J Chem Theory Comput 2022 May 27. Epub 2022 May 27.

The Institute of Technological Sciences, Wuhan University, Wuhan 430072, People's Republic of China.

Variational quantum eigensolver (VQE) is a promising method for ground-state calculations on current noisy intermediate-scale quantum computers. However, the research progress of excited-state calculations on quantum computers is relatively slow. In order to extend the framework of VQE for excited-state calculations, we propose a new algorithm, orthogonal state reduction variational eigensolver (OSRVE), to determine the energies of excited states. Read More

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Mechanical Bond Enhanced Lithium Halide Ion-Pair Binding by Halogen Bonding Heteroditopic Rotaxanes.

Chemistry 2022 May 27. Epub 2022 May 27.

University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, OX1 3QR, Oxford, UNITED KINGDOM.

A family of novel halogen bonding (XB) and hydrogen bonding (HB) heteroditopic [2]rotaxane host systems constructed by  active metal template (AMT) methodology, were studied for their ability to cooperatively recognise lithium halide (LiX) ion-pairs. 1 H NMR ion-pair titration experiments in CD 3 CN:CDCl 3 solvent mixtures revealed a notable "switch-on" of halide anion binding in the presence of a co-bound lithium cation, with rotaxane hosts demonstrating selectivity for LiBr over LiI. The strength of halide binding was shown to greatly increase with increasing number of halogen bond donors integrated into the interlocked cavity, where an all-XB rotaxane was found to be the most potent host for LiBr. Read More

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Theoretical Study of N-H σ-Bond Activation by Nickel(0) Complex: Reaction Mechanism, Electronic Processes, and Prediction of Better Ligand.

Inorg Chem 2022 May 27. Epub 2022 May 27.

Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan.

N-H σ-bond activation of alkylamine by Ni(PCy) was investigated using density functional theory (DFT) calculations. When simple alkylamine NHMe is a reactant, both concerted oxidative addition in Ni(PCy)(NHMe) and ligand-to-ligand H transfer reaction in Ni(PCy)(CH)(NHMe) are endergonic and need a high activation energy. When NH(Me)(Bs) (Bs = SOPh, a model of tosyl group used in experiments) is a reactant, both reactions are exergonic and occur easily with a much smaller activation energy. Read More

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Roles of Defects and Sb-Doping in the Thermoelectric Properties of Full-Heusler FeTiSn.

ACS Appl Mater Interfaces 2022 May 26. Epub 2022 May 26.

Dipartimento di Fisica, CNR-SPIN, Via Dodecaneso 33, 16146 Genova, Italy.

The potential of FeTiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet proven experimentally, due to the difficulty in obtaining reproducible, homogeneous, phase-pure and defect-free samples. In this work, we studied FeTiSnSb polycrystals ( from 0 to 0.6), fabricated by high-frequency melting and long-time high-temperature annealing. Read More

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CF Plasma-Generated LiF-Li C Artificial Layers for Dendrite-Free Lithium-Metal Anodes.

Adv Sci (Weinh) 2022 May 26:e2201147. Epub 2022 May 26.

State Key Laboratory of Advanced Electromagnetic Engineering and Technology, School of Electrical and Electronic Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China.

Lithium metal anodes have long been considered as "holy grail" in the field of energy storage batteries, but dendrite growth and large volume changes hinder their practical applications. Herein, a facile and eco-friendly CF plasma treatment is employed for the surface modification of Li anodes, and an artificial layer consisting of LiF and Li C is fabricated for the first time. Experimental results and theoretical calculations reveal that the high adsorption energy of LiF and low Li diffusion barriers in Li C induce uniform nucleation and planar growth of Li, guaranteeing a stable and dendrite-free Li structure during the repeated plating/stripping process of cycling. Read More

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Effect of Ligand Chain Length for Tuning of Molecular Dimensionality and Magnetic Relaxation in Redox Active Cobalt(II) EDOT Complexes (EDOT = 3,4-Ethylenedioxythiophene).

Chem Asian J 2022 May 26. Epub 2022 May 26.

Indian Institute of Science, Solid State and Structural Chemistry Unit, C V Raman Road, 560012, Bangalore, INDIA.

Four cobalt(II) complexes, [Co(L1)2(NCX)2(MeOH)2] (X = S (1), Se (2)) and {[Co(L2)2(NCX)2]}n (X = S (3), Se (4)) (L1 = 2,5dipyridyl-3,4,-ethylenedioxylthiophene and L2 = 2,5diethynylpyridinyl-3,4-ethylenedioxythiophene), were synthesized by incorporating ethylenedioxythiophene based redox-active luminescence ligands. All these complexes have been well characterized using single-crystal X-ray diffraction analyses, spectroscopic and magnetic investigations. Magneto-structural studies showed that 1 and 2 adopt a mononuclear structure with CoN4O2 octahedral coordination geometry while 3 and 4 have a 2D [4 x 4] rhombic grid coordination networks (CNs) where each cobalt(II) center is in a CoN6 octahedral coordination environment. Read More

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Metal-Organic Frameworks with Assembled Bifunctional Microreactor for Charge Modulation and Strain Generation toward Enhanced Oxygen Electrocatalysis.

ACS Nano 2022 May 26. Epub 2022 May 26.

Key Laboratory of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China.

Two-dimensional metal-organic frameworks (MOFs) have served as favorable prototypes for electrocatalytic oxygen evolution reaction (OER). Despite promising catalytic activity, their OER reaction kinetics are still limited by the sluggish four-electron transfer process. Herein, we develop a ferrocene carboxylic acid (FcCA) partially substituted cobalt-terephthalic acid (CoBDC) catalyst with a bifunctional microreactor composed of two species of Co active sites and ligand FcCA (CoBDC FcCA). Read More

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D-A-D Compounds Combining Dithienopyrrole Donors and Acceptors of Increasing Electron-Withdrawing Capability: Synthesis, Spectroscopy, Electropolymerization, and Electrochromism.

J Phys Chem B 2022 May 26. Epub 2022 May 26.

Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.

Five compounds consisting of the same donor unit (dithieno[3,2-:2',3'-]pyrrole, ), the same π-linker (2,5-thienylene), and different acceptors of increasing electron-withdrawing ability (1,3,4-thiadiazole (), benzo[][1,2,5]thiadiazole (), 2,5-dihydropyrrolo[3,4-]pyrrole-1,4-dione (), 1,2,4,5-tetrazine (), and benzo[][3,8]phenanthroline-1,3,6,8(2,7)-tetraone ()) were synthesized. , , and turned out to be interesting luminophores emitting either yellow ( or near-infrared ( and ) radiation in dichloromethane solutions. The emission bands were increasingly bathochromically shifted with increasing solvent polarity. Read More

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Zero-field slow magnetic relaxation behavior of ZnDy in a family of trinuclear near-linear ZnLn complexes: synthesis, experimental and theoretical investigations.

Dalton Trans 2022 May 26. Epub 2022 May 26.

Department of Chemistry, Indian Institute of Technology Bombay Powai, Mumbai-400076, Maharashtra, India.

We hereby report a series of near-linear trinuclear [ZnLn(HL)(CHCOO)]·(NO) (where Ln = La (1-La), Ce (2-Ce), Nd (3-Nd), Sm (4-Sm), Tb (5-Tb), and Dy (6-Dy)) complexes with Schiff base ligand (H2L). Magnetization relaxation dynamic studies on complexes 2-Ce, 5-Tb, and 6-Dy reveal the existence of well resolved frequency dependent zero-field out-of-phase '' signals, which is an indicator of a typical single-ion magnet behavior observed only for complex 6-Dy with = 43.7 K ( = 2. Read More

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Controllable Synthesis of BiOCl with Z-Scheme (001)/(110) Facet Homojunction and their Photocatalytic Killing Effect on HePG2 Cells in vitro.

Photochem Photobiol 2022 May 25. Epub 2022 May 25.

College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, PR China.

In this study, a set of BiOCl with controllable ratios of (001) and (110) facets were prepared by adjusting the content of diethylene glycol (DEG) during the preparation process. The degradation experiment of bisphenol A (BPA) shows that under simulated sunlight, when the ratio of (001) to (110) is 0.61, BiOCl (BOC-2) has the best degradation activity, which can degrade 96. Read More

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Exact simulation of pigment-protein complexes unveils vibronic renormalization of electronic parameters in ultrafast spectroscopy.

Nat Commun 2022 May 25;13(1):2912. Epub 2022 May 25.

Institute of Theoretical Physics and IQST, Ulm University, Albert-Einstein-Allee 11, 89081, Ulm, Germany.

The primary steps of photosynthesis rely on the generation, transport, and trapping of excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured vibrational spectra, combining many discrete intra-pigment modes and a quasi-continuous of protein modes, with vibrational and electronic couplings of comparable strength. The intricacy of the resulting vibronic dynamics poses significant challenges in establishing a quantitative connection between spectroscopic data and underlying microscopic models. Read More

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Extended Mo-Polyoxometalates: 1D-[MoMoGeZnOpy (HO)] and 2D-[MoMoZnPOpy] (py = Pyridine).

Inorg Chem 2022 May 25. Epub 2022 May 25.

State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.

The first examples of extended Mo-polyoxometalates (Mo-POMs), 1D-H [GeMoMoOZn(HO)py]·2Hpy·HOCHCH OH4HO(H[]·2Hpyglycol·HO) and 2D-[[email protected](PO)Opy]Cl·2py·7HO ([]·Cl2py·7HO), were prepared through the solvothermal partial oxidation of [MoO(OCCH)(HO)]ZnCl in py/HO containing glycol (for ) or HPO (for ). They were characterized by X-ray crystallography and elemental analyses. Their electronic structure and bonding were discussed on the basis of density functional theory (DFT) theoretical calculations. Read More

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Molecular Conformation Engineering To Achieve Longer and Brighter Deep Red/Near-Infrared Emission in Crystalline State.

J Phys Chem Lett 2022 May 25:4754-4761. Epub 2022 May 25.

State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Advanced Gas Sensors of Jilin Province, College of Electronic Science & Engineering, Jilin University, Changchun 130012, China.

A series of molecules - containing the same fluorophore and different alkyl chains are synthesized to reveal the significant effect of molecular conformations on the emission properties. In crystalline state, molecules - exhibit strong orange emissions with maxima (λ) of about 600 nm and quantum yields (Φ) of around 60%, while molecules and display much longer emissions to the deep red/near-infrared (NIR) region as well as even higher efficiencies (λ = 693 nm, Φ = 73% for ; λ = 654 nm, Φ = 93% for ). The largely red-shifted emissions of and as well as the significantly improved Φ are very unusual. Read More

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Probing function in ligand-gated ion channels without measuring ion transport.

J Gen Physiol 2022 Jun 25;154(6). Epub 2022 May 25.

Department of Molecular and Integrative Physiology, University of Illinois at Urbana-Champaign, Urbana, IL.

Although the functional properties of ion channels are most accurately assessed using electrophysiological approaches, a number of experimental situations call for alternative methods. Here, working on members of the pentameric ligand-gated ion channel (pLGIC) superfamily, we focused on the practical implementation of, and the interpretation of results from, equilibrium-type ligand-binding assays. Ligand-binding studies of pLGICs are by no means new, but the lack of uniformity in published protocols, large disparities between the results obtained for a given parameter by different groups, and a general disregard for constraints placed on the experimental observations by simple theoretical considerations suggested that a thorough analysis of this classic technique was in order. Read More

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Nonmetal-to-Metal Transition of Magnesia Supported Au Clusters Affects the Ultrafast Dissociation Dynamics of Adsorbed CHBr Molecules.

J Phys Chem Lett 2022 May 25:4747-4753. Epub 2022 May 25.

Department of Chemistry, University of California, Berkeley, California 94720, United States.

The detection of intermediate species and the correlation of their ultrafast dynamics with the morphology and electronic structure of a surface is crucial to fully understand and control heterogeneous photoinduced and photocatalytic reactions. In this work, the ultrafast photodissociation dynamics of CHBr molecules adsorbed on variable-size Au clusters on MgO/Mo(100) is investigated by monitoring the CH transient evolution using a pump-probe technique in conjunction with surface mass spectrometry. Furthermore, extreme-UV photoemission spectroscopy in combination with theoretical calculations is employed to study the electronic structure of the Au clusters on MgO/Mo(100). Read More

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Complete surface reconstruction of nanoporous gold during CH pyrolysis.

Nanoscale 2022 May 25. Epub 2022 May 25.

Center for Electron Microscopy and Tianjin Key Laboratory of Advanced Functional Porous Materials, Institute for New Energy Materials & Low-Carbon Technologies, School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, China.

The catalytic activity and selectivity of metallic nanocatalysts can be controlled using physical and chemical methods to tune the exposed crystal facets. Nanoporous metals (NPMs) have unique bicontinuous structures, large specific surface areas, and high catalytic activities, and are widely used in the field of heterogeneous catalysis. However, owing to the complex surface topography of NPMs, it is difficult to regulate their exposed crystal facets over a large area. Read More

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A two-dimensional MXene/BN van der Waals heterostructure as an anode material for lithium-ion batteries.

Phys Chem Chem Phys 2022 May 25. Epub 2022 May 25.

Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou, 341000, P. R. China.

Titanium carbide (TiCT) is highly regarded as a promising anode material for lithium-ion batteries but suffers from sluggish kinetics with low storage capacity. In this work, a BN/TiCT heterostructure is effectively fabricated by high energy ball-milling, which plays a series of roles in enlarging the interlayer spacing, reducing the size of the nanosheets and maintaining the structural integrity. Benefiting from the synergistic effect between the BN and TiCT monolayers, it delivers a high reversible capacity of 521. Read More

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Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions.

Phys Chem Chem Phys 2022 May 25. Epub 2022 May 25.

Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen University, Xiamen 361005, China.

Silicene, a competitive two-dimensional (2D) material for future electronic devices, has attracted intensive attention in condensed matter physics. Utilizing an adaptive genetic algorithm (AGA), we identify a topological allotrope of silicene, named tilted penta () silicene. Based on first-principles calculations, the geometric and electronic properties of silicene and its isoelectronic substitutions (Ge, Sn) are investigated. Read More

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The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests.

Chemistry 2022 May 25:e202200529. Epub 2022 May 25.

Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.

The rationalization of non-covalent binding trends is both of fundamental interest and provides new design concepts for biomimetic molecular systems. Cucurbit[n]urils (CBn) are known for a long time as the strongest synthetic binders for a wide range of (bio)organic compounds in water. However, their host-guest binding mechanism remains ambiguous despite their symmetric and simple macrocyclic structure and the wealth of literature reports. Read More

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Photoconductance from the Bent-to-Planar Photocycle between Ground and Excited States in Single-Molecule Junctions.

J Am Chem Soc 2022 May 25. Epub 2022 May 25.

Key Laboratory for Advanced Materials and Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China.

Single-molecule conductance measurements for 9,14-diphenyl-9,14-dihydrodibenzo[,]phenazine () may offer unique insight into the bent-to-planar photocycle between the ground and excited states. Herein, we employ derivative as the molecular prototype to fabricate single-molecule junctions using the scanning tunneling microscope break junction technique and explore photoconductance dependence on the excited-state structural/electronic changes. We find up to ∼200% conductance enhancement of under continuous 340 nm light irradiation than that without irradiation, while photoconductance disappears in the case where structural evolution of the is halted through macrocyclization. Read More

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Iodous acid - a more efficient nucleation precursor than iodic acid.

Phys Chem Chem Phys 2022 May 25. Epub 2022 May 25.

Key Laboratory of Cluster Science, Ministry of Education of China, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China.

Iodous acid (HIO), a vital iodine oxyacid, potentially plays an important role in the formation of new particles in marine areas (He , , 2021, , 589-595). However, the nucleation mechanism of HIO is still poorly understood. Herein, the self-nucleation of HIO under different atmospheric conditions is investigated by a combination of quantum chemical calculations and the Atmospheric Cluster Dynamics Code (ACDC) simulations. Read More

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