Outputs (151)

Tuning the electrical conductance of metalloporphyrin supramolecular wires (2016)
Journal Article

In contrast with conventional single-molecule junctions, in which the current flows parallel to the long axis or plane of a molecule, we investigate the transport properties of M(II)-5,15-diphenylporphyrin (M-DPP) single-molecule junctions (M=Co, Ni,... Read More about Tuning the electrical conductance of metalloporphyrin supramolecular wires.

Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks (2016)
Journal Article

Density functional theory is employed to explore the binding of carbon dioxide and methane in a series of isoreticular metal–organic frameworks, with particular emphasis on understanding the impact of directly incorporated nitrogen and oxygen heteroa... Read More about Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks.

Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions (2016)
Journal Article

Specific interactions between proteins and their binding partners are fundamental to life processes. The ability to detect protein complexes, and map their sites of binding, is crucial to understanding basic biology at the molecular level. Methods th... Read More about Carbene footprinting accurately maps binding sites in protein–ligand and protein–protein interactions.

The effect of carboxylate position on the structure of a metal organic framework derived from cyclotriveratrylene (2016)
Journal Article

Two cyclotriveratrylene-based ligands H3L1 and H3L2 have been synthesised using microwave heating and used in the formation of 1 [Zn2(L1)(DMA)2(CH3COO)] and 2 [Zn6(L2)4(DMA)6(H2O)5] (DMA = N,N-dimethylacetamide). 1 displays an unusual trigonal paddle... Read More about The effect of carboxylate position on the structure of a metal organic framework derived from cyclotriveratrylene.

A QM/MM study of the nature of the entatic state in plastocyanin (2016)
Journal Article

Plastocyanin is a copper containing protein that is involved in the electron transfer process in photosynthetic organisms. The active site of plastocyanin is described as an entatic state whereby its structure represents a compromise between the stru... Read More about A QM/MM study of the nature of the entatic state in plastocyanin.

Probing the use of long lived intra-ligand π-π * excited states for photocatalytic systems: a study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)] (2016)
Journal Article

We report the excited state photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)] (dppz-(CH3)2 = 11,12-dimethyl-dipyrido[3,2-a:2’,3’-c]phenazine) in CH3CN using timeresolved infrared (TRIR) and Fourier transform infrared (FTIR) spectroscopy. Ex... Read More about Probing the use of long lived intra-ligand π-π * excited states for photocatalytic systems: a study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)].

Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols (2016)
Journal Article

In order to expedite the rapid and efficient discovery and isolation of novel specialized metabolites, while minimizing the waste of resources on rediscovery of known compounds, it is crucial to develop efficient approaches for strain prioritization,... Read More about Prioritizing Natural Product Diversity in a Collection of 146 Bacterial Strains Based on Growth and Extraction Protocols.

Transaminase triggered aza-Michael approach for the enantioselective synthesis of piperidine scaffolds (2016)
Journal Article

The expanding “toolbox” of biocatalysts opens new opportunities to redesign synthetic strategies to target molecules by incorporating a key enzymatic step into the synthesis. Herein, we describe a general biocatalytic approach for the enantioselectiv... Read More about Transaminase triggered aza-Michael approach for the enantioselective synthesis of piperidine scaffolds.

Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption (2016)
Journal Article

Mono- and di-alkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives (TDPPs) have been synthesised and their solid state packing and absorption properties have been correlated. In this library of compounds the bulkier substituents dist... Read More about Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption.

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

An amide-functionalized metal organic framework (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 an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.