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Monolayer Bi2Se3−xTex: novel two-dimensional semiconductors with excellent stability and high electron mobility

Phys. Chem. Chem. Phys., 2020, 22,9685-9692
DOI: 10.1039/D0CP00729C, Paper
Yifan Liu, Yuanfeng Xu, Yanju Ji, Hao Zhang
The bandgaps for monolayers Bi2Se3, Bi2Se2Te and Bi2SeTe2 decrease under moderate strains ranging from −4% to 10%, and the predicted electron mobilities are high, reaching 2708 cm2 V−1 s−1 for Bi2SeTe2.
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Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

Phys. Chem. Chem. Phys., 2020, 22,9759-9766
DOI: 10.1039/D0CP00389A, Paper
Chong Qiao, Y. R. Guo, Songyou Wang, Yu Jia, Cai-Zhuang Wang, Kai-Ming Ho
The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.
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Interaction of imidazolium-based lipids with phospholipid bilayer membranes of different complexity

Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Steffen Bornemann, Marius Herzog, Lena Roling, Tiffany O. Paulisch, Dörte Brandis, Simon Kriegler, Hans-Joachim Galla, Frank Glorius, Roland Winter
Depending on the chain length and headgroup structure, alkylated imidazolium salts affect the fluidity, lateral organization and morphology of lipid vesicles to various extents.
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Molecular transport in ionic liquid/nanomembrane hybrids

Phys. Chem. Chem. Phys., 2020, 22,9808-9814
DOI: 10.1039/D0CP01233E, Paper
Daniil Naberezhnyi, Petr Dementyev
Molecular transport in ultrathin membranes changes upon surface functionalization.
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Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite

Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper
Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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Elucidating tuneable ambipolar charge transport and field induced bleaching at the CH3NH3PbI3/electrolyte interface

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00682C, Paper
Priya Srivastava, Monojit Bag
Tuneable ambipolar charge transport through a perovskite/electrolyte interface is demonstrated for the first time through EIS and field induced UV-Vis spectroscopy measurements.
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Different submicellar solubilization mechanisms revealed by 1H NMR and 2D diffusion ordered spectroscopy (DOSY)

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00429D, Paper
Mengjian Wu, Zhaoxia Wu, Shangwu Ding, Zhong Chen, Xiaohong Cui
Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by 1H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).
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Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS2 nanopores

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00484G, Paper
João P. K. Abal, José Rafael Bordin, Marcia C. Barbosa
In this paper we show how distinct water and ion models affect the simulation of water purification using MoS2 nanopores.
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Multi-molar CO2 capture beyond the direct Lewis acid–base interaction mechanism

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01493A, Paper
Chenchen Li, Dongmei Lu, Chao Wu
Competing with the Lewis acid-base reactions, proton transfer related interactions dominate the multi-molar CO2 capture in three typical multiple-site ILs. For ammonium-based ILs, the proton transfer process is feasible only with the help of CO2 molecule.
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Functionalization of two-dimensional 1T'-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study

Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper
Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS2 and enhance its photocatalytic activity for hydrogen production.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper
Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K4Nb6O17 allowed to identify and correlate its electronic and vibrational properties with [NbO6] intraoctahedral distortion.
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Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01084G, Paper
Kenta Mizuse, Naoya Sakamoto, Romu Fujimoto, Yasuhiro Ohshima
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
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Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01269F, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Takakazu Seki, Chun-Chieh Yu, Xiaoqing Yu, Tatsuhiko Ohto, Shumei Sun, Konrad Meister, Ellen H. G. Backus, Mischa Bonn, Yuki Nagata
The water bending mode vibrational spectroscopy provides a new avenue for unveiling the hydrogen bonding structure of interfacial water at complex aqueous interfaces such as solid–water and bio–water interfaces.
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The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper
Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Template-induced Al distribution in MOR and enhanced activity in dimethyl ether carbonylation

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00850H, Paper
Ying Li, Man Yu, Kai Cai, Meiyan Wang, Jing Lv, Russell F. Howe, Shouying Huang, Xinbin Ma
Template-induced Al distribution offers a strategy to improve the efficiency of DME carbonylation on H-MOR zeolite, which is a key step of ethanol production from syngas.
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C-H oxidation enhancement on gold nanoisland by atomic-undercoordination induced polarization

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01117G, Paper
Zezhou Lin, Hajime Hirao, Changqing Sun, Xi Zhang
C–H activation is of great significance in chemical industry while the effective solvent-free catalyst is highly desired. This work shows that gold nanoisland which was inert in bulk is effective...
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper
Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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Synthesis and Photophysics of Gold(I) Alkynyls Bearing a Benzothiazole-2,7-Fluorenyl Moiety: A Comparative Study Analyzing Influence of Ancillary Ligand, Bridging Moiety, and Number of Metal Centers on Photophysical Properties

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01539C, Paper
Joseph J Mihaly, Alexis Phillips, David J Stewart, Zachary M Marsh, Christopher McCleese, Joy E. Haley, Matthias Zeller, Tod Grusenmeyer, Thomas Gray
Three new gold(I) alkynyl complexes (Au-ABTF(0-2)) containing a benzothiazole fluorenyl moiety, with either an organic phosphine or N-heterocyclic carbene as ancillary ligand, have been synthesized and photophysically characterized. All three...
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Single-Particle Study: Effects of Oxygen Plasma Treatment on Structural and Spectral Changes in Anisotropic Gold Nanorods

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00996B, Communication
Geun Wan Kim, Ji Won Ha
Oxygen plasma treatment is a common method for removing the surfactant capping material from gold nanoparticles, improving their functionalization and lowering their cytotoxicity for biological studies. This single-particle study investigates...
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Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01053G, Paper
Kartik Sau, Tamio Ikeshoji, Supriya Roy
Influence of Ba2+ ordering on cationic diffusion: (a) three-dimensional low Li+ ion diffusion using randomly substituted Ba2+, and (b) two-dimensional layered type high Li+ ion diffusion using specifically ordered substitution of Ba2+.
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A 2D Rashba electron gas with large spin splitting in Janus structures of SnPbO2

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01574A, Paper
Changcheng Zhang, Zhipeng Sun, Yifeng Lin, Lixiu Guan, Junguang Tao
Large spin splitting induced by SOC in the Janus structure of SnPbO2.
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Introducing mesoscopic charge transfer rates into molecular electronics

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01621G, Communication
Adriano Santos, Ushula M. Tefashe, Richard L. McCreery, Paulo R. Bueno
It has been demonstrated that the concept of mesoscopic rate is able to establish a bridge between electrochemical and molecular electronic concepts.
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Raman spectrum and polarizability of liquid water from deep neural networks

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01893G, Paper
Grace M. Sommers, Marcos F. Calegari Andrade, Linfeng Zhang, Han Wang, Roberto Car
Using deep neural networks to model the polarizability and potential energy surfaces, we compute the Raman spectrum of liquid water at several temperatures with ab initio molecular dynamics accuracy.
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Fullerene-Based 0D Ferroelectrics/Multiferroics for Ultrahigh-Density and Ultrafast Nonvolatile Memories

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01797C, Paper
Tingting Zhong, Menghao Wu
Recently, the existence of room-temperature ferroelectricity has been experimentally confirmed in a number of two-dimensional (2D) materials. With switching barrier large enough against thermal fluctuation, ferroelectricity in even lower dimension...
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Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01317J, Paper
Jinyang Zhang, Chao Su, Fergus Rogers, N Darwish, Michelle Coote, Simone Ciampi
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the...
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Low–temperature water–gas shift reaction catalyzed by hybrid NiO@NiCr–layered double hydroxides: catalytic property, kinetics and mechanism investigation

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper
Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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Influence of alkaline-earth metal substitution on structure, electrical conductivity and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr and Ba)

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper
Open Access
Jia Song, De Ning, Henny J M Bouwmeester
Structural evolution, electrical conductivity, oxygen nonstoichiometry and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr, and Ba) were investigated. La0.6Ca0.4FeO3-δ (LCF64) and La0.6Sr0.4FeO3-δ (LSF64) show a phase...
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Kinetics of 1H-13C multiple-contact cross-polarization as a powerful tool to determine the structure and dynamics of complex materials : application to graphene oxide

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper
Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Molecular environment and reactivity in gels and colloidal solutions under identical conditions

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper
Open Access
Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids

Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00024H, Paper
Chenxuan Zhao, Guodong Lu, Jia Yao, Haoran Li
The structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids have been investigated.
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[ASAP] C-Aryl Glycosylation: Palladium-Catalyzed Aryl–Allyl Coupling of Achmatowicz Rearrangement Products with Arylboronic Acids

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00688




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[ASAP] Systematic Investigation of the Scope of Transannular C–H Heteroarylation of Cyclic Secondary Amines for Synthetic Application in Medicinal Chemistry

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00870




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[ASAP] One-Pot C–H Arylation/Lactamization Cascade Reaction of Free Benzylamines

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00542




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[ASAP] Construction of Dihydropyrido[2,3-<italic toggle="yes">d</italic>]pyrimidine Scaffolds via Aza-Claisen Rearrangement Catalyzed by <italic toggle="yes">N</italic>-Heterocyclic Carbenes

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00657




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[ASAP] Brønsted Acid-Assisted Zinc-Catalyzed Markovnikov-Type Hydrothiolation of Alkenes Using Thiols

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00487




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[ASAP] Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H<sub>2</sub>O/KOAc

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00323




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[ASAP] Isolation of Elusive Electrophilic Phosphinidene Complexes with p-Donor N-Heterocyclic Vinyl Substituents

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00176




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[ASAP] Synthesis of Tri(4-formylphenyl) Phosphonate Derivatives as Recyclable Triple-Equivalent Supports of Peptide Synthesis

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03023




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[ASAP] Anchimerically Assisted Selective Cleavage of Acid-Labile Aryl Alkyl Ethers by Aluminum Triiodide and <italic toggle="yes">N</italic>,<italic toggle="yes">N</italic>-Dimethylformamide Dimethyl Acetal

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00290




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[ASAP] Chemoselective Rhodium-Catalyzed Borylation of Bromoiodoarenes Under Mild Conditions

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00178




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[ASAP] Synthesis of Water-Soluble Thioglycosylated <italic toggle="yes">trans</italic>-A<sub>2</sub>B<sub>2</sub> Type Porphyrins: Cellular Uptake Studies and Photodynamic Efficiency

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03491




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[ASAP] Oxidative Cyclization of <italic toggle="yes">o</italic>-(1-Hydroxy-2-alkynyl)-<italic toggle="yes">N</italic>-tosylanilides for the Synthesis of 4-Quinolones

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00245




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[ASAP] Palladium-Catalyzed C-4 Selective Coupling of 2,4-Dichloropyridines and Synthesis of Pyridine-Based Dyes for Live-Cell Imaging

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00449




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[ASAP] Discovery of an Isothiazolinone-Containing Antitubercular Natural Product Levesquamide

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00339




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[ASAP] A Condensed, Scalable Synthesis of Racemic Koningic Acid

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00344




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[ASAP] Quantitative Kinetic Modeling in Photoresponsive Supramolecular Chemistry: The Case of Water-Soluble Azobenzene/Cyclodextrin Complexes

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00461




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[ASAP] Chemoselective Hydrosilylation of the a,ß-Site Double Bond in a,ß- and a,ß,?,d-Unsaturated Ketones Catalyzed by Macrosteric Borane Promoted by Hexafluoro-2-propanol

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00568




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[ASAP] Accessing Dihydro-1,2-oxazine via Cloke–Wilson-Type Annulation of Cyclopropyl Carbonyls: Application toward the Diastereoselective Synthesis of Pyrrolo[1,2-<italic toggle="yes">b</italic>][1,2]oxazine

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00531




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[ASAP] Application of Pyridinium 1,4-Zwitterionic Thiolates: Synthesis of Benzopyridothiazepines and Benzothiophenes

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00374




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[ASAP] Palladium-Catalyzed Cascade Cyclization/Dearomatization/Arylation of Alkyne-Containing Phenol-Based Biaryls with Aryl Halides: An Entry to Diversely Functionalized Spirocyclohexadienones

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00710