All Outputs (151)

Infrared spectroscopy of NaCl(CH3OH)n complexes in helium nanodroplets (2016)
Journal Article

Infrared (IR) spectra of complexes between NaCl and methanol have been recorded for the first time. These complexes were formed in liquid helium nanodroplets by consecutive pick-up of NaCl and CH3OH molecules. For the smallest NaCl(CH3OH)n complexes... Read More about Infrared spectroscopy of NaCl(CH3OH)n complexes in helium nanodroplets.

Challenging thermodynamics: hydrogenation of benzene to 1,3- cyclohexadiene by Ru@Pt nanoparticles (2016)
Journal Article

Since the earliest reports on catalytic benzene hydrogenation, 1,3-cyclohexadiene and cyclohexene have been proposed as key intermediates. However, the former has never been obtained with remarkable selectivity. Herein we report the first partial hyd... Read More about Challenging thermodynamics: hydrogenation of benzene to 1,3- cyclohexadiene by Ru@Pt nanoparticles.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework (2016)
Journal Article

An amide-functionalised metal organic frame-work (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g-1 at 20 bar and 298 K. MFM-136 is the first example of acylamide pyrimidyl isophthalate MOF without open metal sites, and thus provides a... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework.

Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene (2016)
Journal Article

We investigate the low-energy transitions (0–570 cm-1) of the S1 state of para-fluorotoluene (pFT) using a combination of resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy and quantum chemical calculations.... Read More about Torsion and vibration-torsion levels of the S1 and ground cation electronic states of para-fluorotoluene.

Improving the Sunscreen Properties of TiO2 through an Understanding of Its Catalytic Properties (2016)
Journal Article

The use of particulate titanium dioxide (TiO2) as an active sunscreen ingredient has raised concerns about potential risks from TiO2-mediated free radical formation. To date, remediation attempts have concentrated on reducing the yield of free radica... Read More about Improving the Sunscreen Properties of TiO2 through an Understanding of Its Catalytic Properties.

Single addition of an allyl amine monomer enables access to end-functionalized RAFT polymers via native chemical ligation (2016)
Journal Article

A novel method for the introduction of a single protected amine-functional monomer at the chain end of RAFT polymers has been developed. This monomer addition, in concert with native chemical ligation, facilitated the development of a simple and vers... Read More about Single addition of an allyl amine monomer enables access to end-functionalized RAFT polymers via native chemical ligation.

Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems (2016)
Journal Article

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm?Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure... Read More about Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems.

Dynamic behavior of single Fe atoms embedded in graphene (2016)
Journal Article

The effect of electron irradiation on the dynamic behavior of Fe atoms, embedded into monovacancy (Fe@MV) and divacancy (Fe@DV) defects in graphene, has been investigated using ab initio molecular dynamics. This study reveals the detailed mechanisms... Read More about Dynamic behavior of single Fe atoms embedded in graphene.

The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers (2016)
Journal Article

Modulation of the turkey ?1-adrenergic receptor by membrane rafts: insight from molecular dynamics (2016)
Journal Article

G-protein coupled receptors are targets for ~70% of drugs. These receptors are responsible for signal transduction within a cell membrane (and further into the cell) and disruption to this signaling cascade is responsible for several non-infectious d... Read More about Modulation of the turkey ?1-adrenergic receptor by membrane rafts: insight from molecular dynamics.

Stereoelectronic effects in the reaction of aromatic substrates catalysed by Halomonas elongata transaminase and its mutants (2016)
Journal Article

A transaminase from Halomonas elongata and four mutants generated by an in silico-based design, were recombinantly produced in E. coli, purified and applied to the amination of mono-substituted aromatic carbonyl-derivatives. While benzaldehyde deriva... Read More about Stereoelectronic effects in the reaction of aromatic substrates catalysed by Halomonas elongata transaminase and its mutants.

Oxalate-bridged heterometallic chains with monocationic dabco derivatives (2016)
Journal Article

A series of bimetallic oxalate-bridged one-dimensional chains with monocationic dabco derivatives, ({R-dabco}[M(solv)2][Cr(ox)3]·n(solv)) (dabco = 1,4-diazabicyclo[2.2.2]octane, H2ox = oxalate; R = H, M = Co (1); R = H, M = Zn (2); R = Bu, M = Co (3)... Read More about Oxalate-bridged heterometallic chains with monocationic dabco derivatives.

Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids (2016)
Journal Article

© 2016 Author(s). A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorith... Read More about Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids.

Extremely Stable Platinum-Amorphous Carbon Electrocatalyst within Hollow Graphitized Carbon Nanofibers for the Oxygen Reduction Reaction (2016)
Journal Article

Unprecedented electrochemical stabilization of platinum nanoparticles (PtNPs) is presented, upon insertion into shortened hollow graphitized carbon nanofibers (PtNP@S-GNF) toward the oxygen-reduction reaction for fuel-cell applications. In contrast t... Read More about Extremely Stable Platinum-Amorphous Carbon Electrocatalyst within Hollow Graphitized Carbon Nanofibers for the Oxygen Reduction Reaction.

Expedient synthesis of an atypical oxazolidinone compound library (2016)
Journal Article

In order to address the current downturn in the drug discovery pipeline, initiatives are being undertaken to synthesise screening libraries of sp3-rich, low molecular weight compounds. As part of the European Lead Factory initiative, the synthesis an... Read More about Expedient synthesis of an atypical oxazolidinone compound library.

Application of Targeted Molecular and Material Property Optimization to Bacterial Attachment-Resistant (Meth)acrylate Polymers (2016)
Journal Article

© 2016 American Chemical Society. Developing medical devices that resist bacterial attachment and subsequent biofilm formation is highly desirable. In this paper, we report the optimization of the molecular structure and thus material properties of a... Read More about Application of Targeted Molecular and Material Property Optimization to Bacterial Attachment-Resistant (Meth)acrylate Polymers.

Templating of carbon in zeolites under pressure: synthesis of pelletized zeolite templated carbons with improved porosity and packing density for superior gas (CO2 and H2) uptake properties (2016)
Journal Article

This report explores the use of compacted zeolite pellets as templates for the preparation of pelletized zeolite templated carbons (ZTCs). The effects of zeolite compaction before use as hard templates were investigated through the compression of pow... Read More about Templating of carbon in zeolites under pressure: synthesis of pelletized zeolite templated carbons with improved porosity and packing density for superior gas (CO2 and H2) uptake properties.

Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation (2016)
Journal Article

Eukaryotic translation initiation factor 4E (eIF4E) is considered as the corner stone in the cap-dependent translation initiation machinery. Its role is to recruit mRNA to the ribosome through recognition of the 50 - terminal mRNA cap structure (m7 G... Read More about Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.

Electrostatic interactions between charged dielectric particles in an electrolyte solution (2016)
Journal Article

Theory is developed to address a significant problem of how two charged dielectric particles interact in the presence of a polarizable medium that is a dilute solution of a strong electrolyte. The electrostatic force is defined by characteristic para... Read More about Electrostatic interactions between charged dielectric particles in an electrolyte solution.

Studies on the magnetic ground state of a spin Möbius strip (2016)
Journal Article

Here we report the synthesis, structure and detailed characterisation of three n-membered oxovanadium rings, Nan[(V=O)nNan(H2O)n(α, β, or γ-CD)2]⋅mH2O (n = 6, 7, or 8), prepared by the reactions of (V=O)SO4⋅xH2O with α, β, or γ-cyclodextrins(CDs) and... Read More about Studies on the magnetic ground state of a spin Möbius strip.