Themed collection #RSCPoster Twitter Conference

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Open Access Highlight

Density functional theory predictions of the mechanical properties of crystalline materials

The DFT-predicted mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation.

Graphical abstract: Density functional theory predictions of the mechanical properties of crystalline materials
From the themed collection: #RSCPoster Twitter Conference
Perspective

Use of some cost-effective technologies for a routine clinical pathology laboratory

Cost-effective technologies allow >85% economical savings, making clinical pathology more accessible worldwide.

Graphical abstract: Use of some cost-effective technologies for a routine clinical pathology laboratory
From the themed collection: #RSCPoster Twitter Conference
Open Access Perspective

Targeted modifications in ionic liquids – from understanding to design

The large number of possible ionic liquids makes fully empirical design virtually impossible. In this work, we show how targeted modifications can be and have been used to find the relevant structural features that define the properties of ionic liquids.

Graphical abstract: Targeted modifications in ionic liquids – from understanding to design
From the themed collection: #RSCPoster Twitter Conference
Open Access Communication

Crystalline phosphino(silyl)carbenes that readily form transition metal complexes

We describe the synthesis of phosphino(silyl)carbenes bearing N-heterocyclic imine groups and show that these isolable, crystalline carbenes readily form stable copper(I) and gold(I) complexes.

Graphical abstract: Crystalline phosphino(silyl)carbenes that readily form transition metal complexes
From the themed collection: #RSCPoster Twitter Conference
Open Access Communication

Calix[6]arenes with halogen bond donor groups as selective and efficient anion transporters

A calix[6]arene with three preorganised halogen bond donating groups gives >100-fold selectivity for Cl uniport over HCl symport, in contrast to analogous compounds with strong hydrogen bond donating groups.

Graphical abstract: Calix[6]arenes with halogen bond donor groups as selective and efficient anion transporters
From the themed collection: #RSCPoster Twitter Conference
Communication

Theoretical framework and experimental methodology to elucidate the supersaturation dynamics of nanocrystal growth

We developed theoretical and experimental methodology to characterize the supersaturation dynamics underlying nanocrystal growth. This can be used to identify supersaturation-associated shape evolutions, and predict growth profiles, of nanocrystals.

Graphical abstract: Theoretical framework and experimental methodology to elucidate the supersaturation dynamics of nanocrystal growth
From the themed collection: #RSCPoster Twitter Conference
Communication

Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation

6-SIDipp·BH3 (1) was reacted with I2 to give corresponding iodoboranes (2 & 3), which underwent nucleophilic substitution reactions to furnish OTf and ONO2 substituted boranes (4–7). Treatment of Br2/H2O with 1 led to a dihydroxyborenium cation (8).

Graphical abstract: Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation
From the themed collection: #RSCPoster Twitter Conference
Communication

An electrochemical study on LiMn2O4 for Al3+ ion storage in aqueous electrolytes

An exclusive study on the Al3+ ion electrochemistry of LiMn2O4 in aqueous electrolytes is illustrated.

Graphical abstract: An electrochemical study on LiMn2O4 for Al3+ ion storage in aqueous electrolytes
From the themed collection: #RSCPoster Twitter Conference
Communication

Annulative Morita–Baylis–Hillman reaction to synthesise chiral dibenzocycloheptanes

The synthesis of racemic and chiral dibenzocycloheptanes has been achieved by employing the intramolecular Morita–Baylis–Hillman reaction as the key step.

Graphical abstract: Annulative Morita–Baylis–Hillman reaction to synthesise chiral dibenzocycloheptanes
From the themed collection: #RSCPoster Twitter Conference
Communication

Self-assembled nickel cubanes as oxygen evolution catalysts

Ni4O4 cubanes [(μ3-L1O)NiCl(MeOH)]4 (1) and [(μ3-L2O)NiCl(H2O)]4 (2) (L1OH = 1-H-2-benzimidazolylmethanol, L2OH = 1-methyl-2-benzimidazolylmethanol) self-assemble, providing easy access to oxygen evolution electrocatalysts.

Graphical abstract: Self-assembled nickel cubanes as oxygen evolution catalysts
From the themed collection: #RSCPoster Twitter Conference
Communication

Borane catalyzed polymerization and depolymerization reactions controlled by Lewis acidic strength

Triphenylborane catalyzes polyester-block-polycarbonate polymer formation from epoxides, anhydrides and carbon dioxide. Whereas, tris(pentafluorophenyl)borane selectively depolymerizes polycarbonate polymers and blocks.

Graphical abstract: Borane catalyzed polymerization and depolymerization reactions controlled by Lewis acidic strength
From the themed collection: #RSCPoster Twitter Conference
Open Access Communication

Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer reagent

A thiophosphonium ion was isolated in its free, monomeric form for the first time. The highly electrophilic species thionates carbonyl groups already at room temperature and undergoes phosphorus–chalcogen bond metathesis reactions with phosphine oxides, selenides and tellurides.

Graphical abstract: Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer reagent
From the themed collection: #RSCPoster Twitter Conference
Communication

Diverse reactivity of carbenes and silylenes towards fluoropyridines

The activation of the para C–F bond of C5F5N by IDipp led to functionalization of all three carbon atoms of the imidazole ring. When the para C–F bond is replaced with a C–H bond, IDipp activates the other C–F bonds leaving the C–H bond intact.

Graphical abstract: Diverse reactivity of carbenes and silylenes towards fluoropyridines
From the themed collection: #RSCPoster Twitter Conference
Communication

Selective DCP detection with xanthene derivatives by carbonyl phosphorylation

Dual mode signalling for DCP detection with rhodamine-6G derivatives through phosphorylation at the spirocyclic carbonyl end.

Graphical abstract: Selective DCP detection with xanthene derivatives by carbonyl phosphorylation
From the themed collection: #RSCPoster Twitter Conference
Communication

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

We develop a chemical replacements in structure prototype (CRISP) approach for novel materials discovery with functional applications.

Graphical abstract: Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials
Communication

Role of molecular bend angle and biaxiality in the stabilization of the twist-bend nematic phase

Within mean-field theory for V-shaped molecules, we have investigated how the alteration of a molecule's structural features influence the stabilization of modulated and non-modulated nematic phases.

Graphical abstract: Role of molecular bend angle and biaxiality in the stabilization of the twist-bend nematic phase
From the themed collection: #RSCPoster Twitter Conference
Communication

Quantification of ion migration in CH3NH3PbI3 perovskite solar cells by transient capacitance measurements

We quantify activation energy, concentration, and diffusion coefficient of mobile ions in MAPbI3 perovskite solar cells using transient ion-drift measurements.

Graphical abstract: Quantification of ion migration in CH3NH3PbI3 perovskite solar cells by transient capacitance measurements
From the themed collection: #RSCPoster Twitter Conference
Communication

T and V-shaped donor–acceptor–donor molecules involving pyridoquinoxaline: large Stokes shift, environment-sensitive tunable emission and temperature-induced fluorochromism

The critical role of molecular shapes in the environment-sensitive and temperature-induced emission properties of pyridoquinoxaline-based donor–acceptor–donor molecules was demonstrated.

Graphical abstract: T and V-shaped donor–acceptor–donor molecules involving pyridoquinoxaline: large Stokes shift, environment-sensitive tunable emission and temperature-induced fluorochromism
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Point mutations in SARS-CoV-2 variants induce long-range dynamical perturbations in neutralizing antibodies

Mutations in the new variants of SARS-CoV-2 spike protein modulates the dynamics of the neutralizing antibodies. Capturing such modulations from MD simulations and graph network model identifies the role of mutations in facilitating immune evasion.

Graphical abstract: Point mutations in SARS-CoV-2 variants induce long-range dynamical perturbations in neutralizing antibodies
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Pressing matter: why are ionic liquids so viscous?

We use an experimental approach to compare an ionic liquid with a molecular mimic, focusing on viscosities. Charge network and coulombic compaction contribute significantly to the high viscosity of ionic liquids; we discuss the implications on their design and optimisation.

Graphical abstract: Pressing matter: why are ionic liquids so viscous?
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Direct synthesis and applications of solid silylzinc reagents

The first direct synthesis of PhMe2SiZnI and Me3SiZnI reagents from silyl iodides is described. They can be obtained as solids and stored at 4 °C for extended periods. The versatility of solid Me3SiZnI is demonstrated in a variety of reactions.

Graphical abstract: Direct synthesis and applications of solid silylzinc reagents
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Mg(II) heterodinuclear catalysts delivering carbon dioxide derived multi-block polymers

Carbon dioxide-based multiblock polymers are synthesised, in one-pot, from a mixture of monomers using a highly selective and active heterodinuclear Co(II)Mg(II) catalyst.

Graphical abstract: Mg(ii) heterodinuclear catalysts delivering carbon dioxide derived multi-block polymers
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Dissipative operation of pH-responsive DNA-based nanodevices

We demonstrate here the use of 2-(4-chlorophenyl)-2-cyanopropanoic acid (CPA) and nitroacetic acid (NAA) as convenient chemical fuels to drive the dissipative operation of DNA-based nanodevices.

Graphical abstract: Dissipative operation of pH-responsive DNA-based nanodevices
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Effects of turn-structure on folding and entanglement in artificial molecular overhand knots

Spacers linking 2,6-pyridinedicarboxamide units influence the tightness of the corresponding lanthanide-coordinated overhand knot. β-Hairpin forming motifs generate a metal-coordinated pseudopeptide with a knotted tertiary structure.

Graphical abstract: Effects of turn-structure on folding and entanglement in artificial molecular overhand knots
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Stability of radical-functionalized gold surfaces by self-assembly and on-surface chemistry

We have investigated the radical functionalization of gold with a derivative of the perchlorotriphenylmethyl radical using two methods: by chemisorption from the radical solution and by on surface chemical derivation from a precursor.

Graphical abstract: Stability of radical-functionalized gold surfaces by self-assembly and on-surface chemistry
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Conformational design concepts for anions in ionic liquids

Interchangeable functional groups for imide ions are investigated computationally, new ILs with low/high viscosity are designed a priori and experimentally characterised.

Graphical abstract: Conformational design concepts for anions in ionic liquids
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery

Evolutionary optimisation and crystal structure prediction are used to explore chemical space for molecular organic semiconductors.

Graphical abstract: Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery
From the themed collection: #RSCPoster Twitter Conference
Open Access Edge Article

Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.

Graphical abstract: Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals
From the themed collection: #RSCPoster Twitter Conference
Paper

Ultra-high permeable phenine nanotube membranes for water desalination

Phenine nanotube membranes completely rejects salts and permeates water at a rate which is an order-of-magnitude higher than that of all the membranes used for water filtration.

Graphical abstract: Ultra-high permeable phenine nanotube membranes for water desalination
From the themed collection: #RSCPoster Twitter Conference
Paper

Blue LED induced solvent-free multicomponent reactions among aryl diazoacetates, pyridine derivatives and maleimides: direct eco-friendly synthesis of densely functionalized itaconimides

We report a multicomponent reaction involving pyridine and its derivatives, aryl diazoesters and N-alkylmaleimides, using a blue LED under neat (solvent-free) conditions and in the absence of any metal catalysts or bases at r. t. to generate densely substituted itaconimides.

Graphical abstract: Blue LED induced solvent-free multicomponent reactions among aryl diazoacetates, pyridine derivatives and maleimides: direct eco-friendly synthesis of densely functionalized itaconimides
From the themed collection: #RSCPoster Twitter Conference
Paper

Tracing shape memory effect and elastic bending in a conformationally flexible organic salt

Reversible responses as a result of thermal and mechanical stimuli are investigated for an organic salt polymorph. The dissipation of strain occurs by conformational and rotational changes in molecule leading to exhibition of shape memory effect.

Graphical abstract: Tracing shape memory effect and elastic bending in a conformationally flexible organic salt
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Blue-red emitting materials based on a pyrido[2,3-b]pyrazine backbone: design and tuning of the photophysical, aggregation-induced emission, electrochemical and theoretical properties

Tuning of opto-electrochemical and theoretical properties of D–A–D-based pyrido[2,3-b]pyrazine amine derivatives by modulating donor groups.

Graphical abstract: Blue-red emitting materials based on a pyrido[2,3-b]pyrazine backbone: design and tuning of the photophysical, aggregation-induced emission, electrochemical and theoretical properties
From the themed collection: #RSCPoster Twitter Conference
Paper

Preparation of nitriles from aldehydes using ammonium persulfate by means of a nitroxide-catalysed oxidative functionalisation reaction

A nitroxide-catalysed oxidative functionalization approach to prepare nitriles from aldehydes using ammonium persulfate both as the oxidant and the nitrogen source.

Graphical abstract: Preparation of nitriles from aldehydes using ammonium persulfate by means of a nitroxide-catalysed oxidative functionalisation reaction
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Effect of heterogeneous and homogeneous polymerisation on the structure of pNIPAm nanogels

The choice of the polymerisation temperature and initiator in the synthesis of poly(N-isopropylacrylamide)-based nanogels can significantly influence their structure, morphology and thermoresponsive properties.

Graphical abstract: Effect of heterogeneous and homogeneous polymerisation on the structure of pNIPAm nanogels
From the themed collection: #RSCPoster Twitter Conference
Paper

Photolytic amino etherification reactions of aryl diazoacetates with N-heterocycles and a stoichiometric amount of dioxane/tetrahydropyran in aqueous medium: synthesis of 1,4-dioxepane/1,4,7-dioxazonan-6-one systems

Herein we have reported a blue LED mediated reaction of aryl diazoacetate with a stoichiometric amount of 1,4-dioxane/tetrahydropyran and various heterocycles like indoles, pyrrole, phthalimide, succinimide, thiazolidinedione and hydantoin in water.

Graphical abstract: Photolytic amino etherification reactions of aryl diazoacetates with N-heterocycles and a stoichiometric amount of dioxane/tetrahydropyran in aqueous medium: synthesis of 1,4-dioxepane/1,4,7-dioxazonan-6-one systems
From the themed collection: #RSCPoster Twitter Conference
Paper

Hydrazones in anion transporters: the detrimental effect of a second binding site

The effect of hydrazones and related functional groups on the anion transport activity of thioureas is presented.

Graphical abstract: Hydrazones in anion transporters: the detrimental effect of a second binding site
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

How aromatic system size affects the sensitivities of highly energetic molecules?

DFT calculations showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of energetic molecules decrease, leading to the decrease in the sensitivities towards detonation.

Graphical abstract: How aromatic system size affects the sensitivities of highly energetic molecules?
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Zinc porphyrin/mesoporous titania thin film electrodes: a hybrid material nanoarchitecture for photocatalytic reduction

In this work, photocatalytic reduction of methyl viologen is achieved using zinc tetra(4-N-methylpyridyl)porphine (ZnP) functionalized mesoporous titania thin films (MTTF). Also, ZnP sensitizing and photophysical properties are retained in the hybrid material.

Graphical abstract: Zinc porphyrin/mesoporous titania thin film electrodes: a hybrid material nanoarchitecture for photocatalytic reduction
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Hydrodynamics of immiscible binary fluids with viscosity contrast: a multiparticle collision dynamics approach

We present a multiparticle collision dynamics (MPC) implementation of layered immiscible fluids A and B of different shear viscosities separated by planar interfaces, capturing time-dependent fluctuating hydrodynamics.

Graphical abstract: Hydrodynamics of immiscible binary fluids with viscosity contrast: a multiparticle collision dynamics approach
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Hydrophobic thiol coatings to facilitate a triphasic interface for carbon dioxide reduction to ethylene at gas diffusion electrodes

In this work, we report the use of hydrophobic 1-octadecanethiol coatings at copper coated gas diffusion electrodes to enhance the production of ethylene.

Graphical abstract: Hydrophobic thiol coatings to facilitate a triphasic interface for carbon dioxide reduction to ethylene at gas diffusion electrodes
From the themed collection: #RSCPoster Twitter Conference
Paper

Towards scalable, low dispersity, and dimensionally tunable 2D platelets using living crystallization-driven self-assembly

Scalable low dispersity platelets were accessed through the self-assembly of crystallizable charge-terminated PFS homopolymers. The use of surfactant counteranions, as well as increasing the self-assembly temperature, improved structure fidelity.

Graphical abstract: Towards scalable, low dispersity, and dimensionally tunable 2D platelets using living crystallization-driven self-assembly
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Halide-driven formation of lead halide perovskites: insight from ab initio molecular dynamics simulations

Crystallization of MAPbI3 is driven by halide chemistry: MAI iodine attacks lead ions and causes subsequent breaking of PbI2.

Graphical abstract: Halide-driven formation of lead halide perovskites: insight from ab initio molecular dynamics simulations
From the themed collection: #RSCPoster Twitter Conference
Paper

Preparation of hexafluoroisopropyl esters by oxidative esterification of aldehydes using sodium persulfate

A metal-free route for oxidative esterification of aldehydes using sodium persulfate and a catalytic quantity of a nitroxide.

Graphical abstract: Preparation of hexafluoroisopropyl esters by oxidative esterification of aldehydes using sodium persulfate
From the themed collection: #RSCPoster Twitter Conference
Paper

Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds

The influence of hydrogen bonding on the electrostatic potentials and sensitivity of selected energetic molecules was studied by quantum chemical calculations.

Graphical abstract: Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

D–A–π–A organic dyes with tailored green light absorption for potential application in greenhouse-integrated dye-sensitized solar cells

In this paper, we present the design and synthesis of three organic dyes specially developed for the fabrication of dye-sensitized solar cells with potential application in greenhouses cladding.

Graphical abstract: D–A–π–A organic dyes with tailored green light absorption for potential application in greenhouse-integrated dye-sensitized solar cells
From the themed collection: Recent Open Access Articles
Paper

Synthesis, characterization and antibacterial applications of pyrazolyl-sulfonamides and their palladium complexes

Pyrazolylsulphonamides compounds and their palladium complexes exhibiting good potential anti-bacterial activities.

Graphical abstract: Synthesis, characterization and antibacterial applications of pyrazolyl-sulfonamides and their palladium complexes
From the themed collection: #RSCPoster Twitter Conference
Paper

Protein-templated gold nanoclusters as specific bio-imaging probes for the detection of Hg(II) ions in in vivo and in vitro systems: discriminating between MDA-MB-231 and MCF10A cells

Sub-nanomolar selective detection of Hg(II) ions by protein (Human Serum Albumin, HSA) templated gold nanoclusters (AuNCs), both in in vitro as well as in vivo environments and specific endocytose behaviour towards breast cancer (BC) cell lines.

Graphical abstract: Protein-templated gold nanoclusters as specific bio-imaging probes for the detection of Hg(ii) ions in in vivo and in vitro systems: discriminating between MDA-MB-231 and MCF10A cells
From the themed collection: #RSCPoster Twitter Conference
Paper

Reactivity of phospha–Wittig reagents towards NHCs and NHOs

Phospha–Wittig reagents of the type RPPMe3 can be considered as phosphine-stabilized phosphinidenes and were shown to react with NHCs and NHOs to afford NHC phosphinidene adducts or P-substituted NHOs, respectively.

Graphical abstract: Reactivity of phospha–Wittig reagents towards NHCs and NHOs
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Self-healing and mechanical performance of dynamic glycol chitosan hydrogel nanocomposites

Evaluation of Schiff base nanocomposite hydrogels properties using a benzaldehyde multifunctional amphiphilic polyacrylamide crosslinker in conjunction with glycol chitosan.

Graphical abstract: Self-healing and mechanical performance of dynamic glycol chitosan hydrogel nanocomposites
From the themed collection: Recent Open Access Articles
Paper

Rare antimony(III) imidazole selone complexes: steric controlled structural and bonding aspects

Rare antimony(III) selone complexes in a super crowded environment have been synthesized and characterized.

Graphical abstract: Rare antimony(iii) imidazole selone complexes: steric controlled structural and bonding aspects
From the themed collection: #RSCPoster Twitter Conference
Paper

Triple perovskite oxide as an advanced pseudocapacitive material: multifarious element approach with an ordered structure

High capacitance and large potential window are prerequisites for high energy density aqueous supercapacitors.

Graphical abstract: Triple perovskite oxide as an advanced pseudocapacitive material: multifarious element approach with an ordered structure
From the themed collection: #RSCPoster Twitter Conference
Paper

Acid-responsive fibrillation and urease-assisted defibrillation of phenylalanine: a transient supramolecular hydrogel

A mimic of living systems has been achieved by the acid-responsive assembly and urease-assisted disassembly of fibrils from benzyloxycarbonyl-L-phenylalanine, leading to a transient supramolecular hydrogel.

Graphical abstract: Acid-responsive fibrillation and urease-assisted defibrillation of phenylalanine: a transient supramolecular hydrogel
From the themed collection: #RSCPoster Twitter Conference
Paper

Construction of noble-metal alloys of cobalt confined N-doped carbon polyhedra toward efficient water splitting

A ZIF-67 templated strategy is introduced to synthesize a series of alloys of cobalt (M–Co, M = Pt, Ru, Pd) by one-step pyrolysis.

Graphical abstract: Construction of noble-metal alloys of cobalt confined N-doped carbon polyhedra toward efficient water splitting
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Triarylborane catalysed N-alkylation of amines with aryl esters

B(C6F5)3 is demonstrated to be an active catalyst for N-alkylation reactions of amine substrates with aryl esters.

Graphical abstract: Triarylborane catalysed N-alkylation of amines with aryl esters
From the themed collection: #RSCPoster Twitter Conference
Paper

Rhombic-magnetoelastic/metal–organic framework functionalized resonators for highly sensitive toluene detection

Rhombic magnetoelastic sensors functionalized with MOFs have been applied for the wireless sensing of VOCs showing very promising results.

Graphical abstract: Rhombic-magnetoelastic/metal–organic framework functionalized resonators for highly sensitive toluene detection
From the themed collection: #RSCPoster Twitter Conference
Paper

N-Rich electron acceptors: triplet harvesting in multichromophoric pyridoquinoxaline and pyridopyrazine-based organic emitters

The role of rigid and flexible N-rich electron acceptor cores in the harvesting of triplet states through TADF and RTP was elucidated in a series of all-organic tridonor–acceptor compounds.

Graphical abstract: N-Rich electron acceptors: triplet harvesting in multichromophoric pyridoquinoxaline and pyridopyrazine-based organic emitters
From the themed collection: #RSCPoster Twitter Conference
Paper

Improving phase-transfer catalysis by enhancing non-covalent interactions

A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.

Graphical abstract: Improving phase-transfer catalysis by enhancing non-covalent interactions
From the themed collection: #RSCPoster Twitter Conference
Paper

Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism

In this study, we compare the charge transport properties of multiple (double stranded) dsRNA sequences with corresponding dsDNA sequences.

Graphical abstract: Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism
From the themed collection: #RSCPoster Twitter Conference
Paper

Photophysical and electrochemical properties of two trans-A2B-corroles: differences between phenyl or pyrenyl groups at the meso-10 position

The photophysical properties of two meso–trans-A2B-type corroles containing phenyl or pyrenyl units were reported in this study. TD-DFT calculations and electrochemical analysis were conducted to better understand the corrole molecular structures.

Graphical abstract: Photophysical and electrochemical properties of two trans-A2B-corroles: differences between phenyl or pyrenyl groups at the meso-10 position
From the themed collection: #RSCPoster Twitter Conference
Paper

Low-field NMR relaxation-exchange measurements for the study of gas admission in microporous solids

We demonstrate how low-field NMR relaxation-exchange correlation measurements permit the non-invasive characterisation of methane exchange dynamics within microporous LTA zeolites.

Graphical abstract: Low-field NMR relaxation-exchange measurements for the study of gas admission in microporous solids
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Electrochemiluminescent sensors as a screening strategy for psychoactive substances within biological matrices

Electrochemiluminescent sensors for point-of-care devices; a screening strategy for the direct detection of hallucinogens within a variety of biological matrices.

Graphical abstract: Electrochemiluminescent sensors as a screening strategy for psychoactive substances within biological matrices
From the themed collection: #RSCPoster Twitter Conference
Paper

BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation

A key challenge in conformer sampling is finding low-energy conformations using a small number of energy evaluations. By extracting patterns of correlated torsions, we improve the efficiency of Bayesian Optimization in finding optimal conformations.

Graphical abstract: BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation
From the themed collection: #RSCPoster Twitter Conference
Paper

Comparison of activation processes for 3D printed PLA-graphene electrodes: electrochemical properties and application for sensing of dopamine

This paper reports the comparison of the electrochemical properties of 3D PLA-graphene electrodes (PLA-G) under different activation conditions and through different processes.

Graphical abstract: Comparison of activation processes for 3D printed PLA-graphene electrodes: electrochemical properties and application for sensing of dopamine
From the themed collection: #RSCPoster Twitter Conference
Paper

Syntheses and electronic, electrochemical, and theoretical studies of a series of μ-oxo-triruthenium carboxylates bearing orthometalated phenazines

Phenazines orthometalation in [Ru33-O)(μ-OAc)5{μ-η1(C),η2(N,N)-L}(py)2]PF6 clusters provides new DNA metalo-intercalators. fsTA for such compounds is presented for the first time.

Graphical abstract: Syntheses and electronic, electrochemical, and theoretical studies of a series of μ-oxo-triruthenium carboxylates bearing orthometalated phenazines
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Response surface methodology for optimization of methylene blue adsorption onto carboxymethyl cellulose-based hydrogel beads: adsorption kinetics, isotherm, thermodynamics and reusability studies

Environment-friendly composite hydrogel beads based on carboxymethyl cellulose (CMC), alginate (Alg) and graphene oxide (GO) were synthesized by an ionotropic gelation technique and studied as an efficient adsorbent for methylene blue (MB).

Graphical abstract: Response surface methodology for optimization of methylene blue adsorption onto carboxymethyl cellulose-based hydrogel beads: adsorption kinetics, isotherm, thermodynamics and reusability studies
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials

A robust tool to extract Mulliken and Löwdin charges for (extended) solids from plane waves has been developed and applied.

Graphical abstract: Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
From the themed collection: #RSCPoster Twitter Conference
Paper

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies

Azulenequinone undergoes destructive quantum interference that leads to molecular switching behavior, as demonstrated by a combined first principles calculations and diagrammatic approaches.

Graphical abstract: Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies
From the themed collection: #RSCPoster Twitter Conference
Paper

Ultralong cycle life and outstanding capacitive performance of a 10.8 V metal free micro-supercapacitor with highly conducting and robust laser-irradiated graphene for an integrated storage device

Interconnected conducting porous graphene as supercapacitive material as well as current collector for integrated metal-free microsupercapacitor (MSC) having ultra-long cycle life and outstanding capacitive performance.

Graphical abstract: Ultralong cycle life and outstanding capacitive performance of a 10.8 V metal free micro-supercapacitor with highly conducting and robust laser-irradiated graphene for an integrated storage device
From the themed collection: #RSCPoster Twitter Conference
Paper

Tracking pereirine and flavopereirine in pau-pereira using Raman and SERS spectroscopies

Raman and SERS spectroscopies have been used to identify the bioactive compounds pereirine and flavopereirine from stem bark, ethanolic crude extracts and infusions.

Graphical abstract: Tracking pereirine and flavopereirine in pau-pereira using Raman and SERS spectroscopies
From the themed collection: #RSCPoster Twitter Conference
Open Access Paper

Quantitative profile–profile relationship (QPPR) modelling: a novel machine learning approach to predict and associate chemical characteristics of unspent ammunition from gunshot residue (GSR)

Possibility to associate gunshot residues with other residues or their original ammunition has been demonstrated using a novel predictive approach.

Graphical abstract: Quantitative profile–profile relationship (QPPR) modelling: a novel machine learning approach to predict and associate chemical characteristics of unspent ammunition from gunshot residue (GSR)
From the themed collection: #RSCPoster Twitter Conference
76 items - Showing page 1 of 2

About this collection

The annual #RSCPoster Twitter Conference (https://rsc.li/poster) is our flagship celebration of science, drawing together researchers to network with peers, engage in scientific debate and share their research with the global chemistry community. The event takes place for just 24 hours on Twitter each year but following feedback from participants, we are showcasing work from poster presenters in this collection to give a more permanent home to the research presented.
If you have participated in an #RSCPoster and would like to present your work in this collection, please see our survey at https://www.smartsurvey.co.uk/s/RSCPoster/. Please note that to be featured, your work must be published in a Royal Society of Chemistry journal; we cannot display articles at other publishers on this platform. We will be continuously updating the collection and adding articles as requested by presenters, so please return to this page to view the latest works from the #RSCPoster community.

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