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Fractional electron loss in approximate DFT and Hartree-Fock theory (2015)
Journal Article
Peach, M., Teale, A., Helgaker, T., & Tozer, D. (2015). Fractional electron loss in approximate DFT and Hartree-Fock theory. Journal of Chemical Theory and Computation, 11(11), 5262-5268. https://doi.org/10.1021/acs.jctc.5b00804

Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree–Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and ma... Read More about Fractional electron loss in approximate DFT and Hartree-Fock theory.

Semiclassical Green's functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit (2015)
Journal Article
Richardson, J. O., Bauer, R., & Thoss, M. (2015). Semiclassical Green's functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit. The Journal of Chemical Physics, 143(13), Article 134115. https://doi.org/10.1063/1.4932361

We present semiclassical approximations to Green’s functions of multidimensional systems, extending Gutzwiller’s work to the classically forbidden region. Based on steepest-descent integrals over these functions, we derive an instanton method for com... Read More about Semiclassical Green's functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit.

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit (2015)
Journal Article
Richardson, J. O. (2015). Ring-polymer instanton theory of electron transfer in the nonadiabatic limit. The Journal of Chemical Physics, 143(13), Article 134116. https://doi.org/10.1063/1.4932362

We take the golden-rule instanton method derived in the previous paper [J. O. Richardson, R. Bauer, and M. Thoss, J. Chem. Phys. 143, 134115 (2015)] and reformulate it using a ring-polymer instanton approach. This gives equations which can be used to... Read More about Ring-polymer instanton theory of electron transfer in the nonadiabatic limit.

High brightness deep blue/violet fluorescent polymer light-emitting diodes (PLEDs) (2015)
Journal Article
Cook, J. H., Santos, J., Al-Attar, H. A., Bryce, M. R., & Monkman, A. P. (2015). High brightness deep blue/violet fluorescent polymer light-emitting diodes (PLEDs). Journal of Materials Chemistry C Materials for optical and electronic devices, 3(37), 9664-9669. https://doi.org/10.1039/c5tc02162f

Two new deep blue/violet emitting alternating co-polymers, comprising readily-available carbazole (C) and fluorene (F) monomer units, have been synthesised and shown to produce extremely bright solution-processed polymer light-emitting diodes (PLEDs)... Read More about High brightness deep blue/violet fluorescent polymer light-emitting diodes (PLEDs).

An experimental and computational approach to understanding the reactions of acyl nitroso compounds in [4+2]-cycloadditions (2015)
Journal Article
Chaiyaveij, D., Batsanov, A., Fox, M., Marder, T., & Whiting, A. (2015). An experimental and computational approach to understanding the reactions of acyl nitroso compounds in [4+2]-cycloadditions. Journal of Organic Chemistry, 80(19), 9518-9534. https://doi.org/10.1021/acs.joc.5b01470

Catalytic aerobic oxidation of phenyl hydroxycarbamate 1 and 1-hydroxy-3-phenylurea 2 using CuCl2 and 2-ethyl-2-oxazoline in methanol gave acyl nitroso species in situ, which were trapped in nitroso-Diels–Alder (NDA) reactions with various dienes to... Read More about An experimental and computational approach to understanding the reactions of acyl nitroso compounds in [4+2]-cycloadditions.

Design and Synthesis of Nonequilibrium Systems (2015)
Journal Article
Cheng, C., McGonigal, P., Stoddart, J., & Astumian, R. (2015). Design and Synthesis of Nonequilibrium Systems. ACS Nano, 9(9), 8672-8688. https://doi.org/10.1021/acsnano.5b03809

The active transport of ions and molecules across cell membranes is essential to creating the concentration gradients that sustain life in all living organisms, be they bacteria, fungi, plants, animals or Homo sapiens. Nature uses active transport ev... Read More about Design and Synthesis of Nonequilibrium Systems.

A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder (2015)
Journal Article
Kerr, H. E., Softley, L. K., Kuthuru, S., Nangia, A., Hodgkinson, P., & Evans, I. R. (2015). A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder. CrystEngComm, 17(35), 6707-6715. https://doi.org/10.1039/c5ce01183c

Furosemide is a loop diuretic drug marketed in solid form which suffers from low solubility and low permeability. The pharmaceutically relevant properties of a recently described furosemide-isonicotinamide 2:1 cocrystal (2FS-INA) were investigated an... Read More about A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder.

Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics (2015)
Journal Article
Dračínský, M., Čechová, L., Hodgkinson, P., Procházková, E., & Janeba, Z. (2015). Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chemical Communications, 51(73), 13986-13989. https://doi.org/10.1039/c5cc05199a

Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while st... Read More about Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.

A Short Multi-step Flow Synthesis of a Potential Spirocyclic Fragrance Component (2015)
Journal Article
Baxendale, I. (2015). A Short Multi-step Flow Synthesis of a Potential Spirocyclic Fragrance Component. Chemical Engineering & Technology, 38(10), 1713-1716. https://doi.org/10.1002/ceat.201500255

The search for novel chemical architectures displaying improved biological properties is a never-ending synthetic challenge. In this context many new test structures are often conceived by selecting and replicating specific design elements from natur... Read More about A Short Multi-step Flow Synthesis of a Potential Spirocyclic Fragrance Component.

Chiral probe development for circularly polarised luminescence: comparative study of structural factors determining the degree of induced CPL with four heptacoordinate europium(III) complexes (2015)
Journal Article
Neil, E., Fox, M., Pal, R., Pålsson, L., O'Sullivan, B., & Parker, D. (2015). Chiral probe development for circularly polarised luminescence: comparative study of structural factors determining the degree of induced CPL with four heptacoordinate europium(III) complexes. Dalton Transactions, 44(33), 14937-14951. https://doi.org/10.1039/c5dt02358k

A series of bright, europium(III) complexes has been prepared based on an achiral heptadentate triazacyclononane ligand bearing two strongly absorbing, coordinated aralkynyl pyridyl moieties. The binding of chiral carboxylates, including α-hydroxy ac... Read More about Chiral probe development for circularly polarised luminescence: comparative study of structural factors determining the degree of induced CPL with four heptacoordinate europium(III) complexes.

Supramolecular Gel Control of Cisplatin Crystallization: Identification of a New Solvate Form Using a Cisplatin-Mimetic Gelator (2015)
Journal Article
Dawn, A., Andrew, K. S., Yufit, D. S., Hong, Y., Reddy, J. P., Jones, C. D., …Steed, J. W. (2015). Supramolecular Gel Control of Cisplatin Crystallization: Identification of a New Solvate Form Using a Cisplatin-Mimetic Gelator. Crystal Growth and Design, 15(9), 4591-4599. https://doi.org/10.1021/acs.cgd.5b00840

A series of platinum based low-molecular-weight urea-based gelators C1, C2, and C3, mimicking the structure of the anticancer drug cisplatin has been synthesized, as part of the development of a targeted, supramolecular gel phase crystallization and... Read More about Supramolecular Gel Control of Cisplatin Crystallization: Identification of a New Solvate Form Using a Cisplatin-Mimetic Gelator.

Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs (2015)
Journal Article
Wang, Y., Sun, N., Curchod, B. F., Male, L., Ma, D., Fan, J., …Baranoff, E. (2016). Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs. Journal of Materials Chemistry C Materials for optical and electronic devices, 4(17), 3738-3746. https://doi.org/10.1039/c5tc02355f

The use of electron-withdrawing substituents on the orthometalated phenyl ring is a common strategy to blue shift the emission of cyclometalated iridium complexes by stabilizing the highest occupied molecular orbital (HOMO), that is, increasing the o... Read More about Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs.

Percolation in suspensions of hard nanoparticles: From spheres to needles (2015)
Journal Article
Schilling, T., Miller, M. A., & van der Schoot, P. (2015). Percolation in suspensions of hard nanoparticles: From spheres to needles. European Physical Society Letters, 111(5), Article 56004. https://doi.org/10.1209/0295-5075/111/56004

We investigate geometric percolation and scaling relations in suspensions of nanorods, covering the entire range of aspect ratios from spheres to extremely slender needles. A new version of connectedness percolation theory is introduced and tested ag... Read More about Percolation in suspensions of hard nanoparticles: From spheres to needles.

Simulating spin dynamics in organic solids under heteronuclear decoupling (2015)
Journal Article
Frantsuzov, I., Ernst, M., Brown, S. P., & Hodgkinson, P. (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance, 70, 28-37. https://doi.org/10.1016/j.ssnmr.2015.05.003

Although considerable progress has been made in simulating the dynamics of multiple coupled nuclear spins, predicting the evolution of nuclear magnetisation in the presence of radio-frequency decoupling remains challenging. We use exact numerical sim... Read More about Simulating spin dynamics in organic solids under heteronuclear decoupling.

Dynamic Transmission of Protein Allostery without Structural Change: Spatial Pathways or Global Modes? (2015)
Journal Article
McLeish, T., Cann, M., & Rodgers, T. (2015). Dynamic Transmission of Protein Allostery without Structural Change: Spatial Pathways or Global Modes?. Biophysical Journal, 109(6), 1240-1250. https://doi.org/10.1016/j.bpj.2015.08.009

We examine the contrast between mechanisms for allosteric signaling that involve structural change, and those that do not, from the perspective of allosteric pathways. In particular we treat in detail the case of fluctuation-allostery by which amplit... Read More about Dynamic Transmission of Protein Allostery without Structural Change: Spatial Pathways or Global Modes?.

A bifurcated molecular pentad capable of sequential electronic energy transfer and intramolecular charge transfer (2015)
Journal Article
Harriman, A., Stachelek, P., Sutter, A., & Ziessel, R. (2015). A bifurcated molecular pentad capable of sequential electronic energy transfer and intramolecular charge transfer. Physical Chemistry Chemical Physics, 17(39), 26175-26182. https://doi.org/10.1039/c5cp03932k

An extended molecular array, comprising three distinct types of chromophores and two additional redox-active subunits, that harvests photons over most of the visible spectral range has been synthesized and characterised. The array exhibits a rich var... Read More about A bifurcated molecular pentad capable of sequential electronic energy transfer and intramolecular charge transfer.

Wavelength-dependent optoacoustic imaging probes for NMDA receptor visualisation (2015)
Journal Article
Sim, N., Gottschalk, S., Pal, R., Delbianco, M., Degtyarik, D., Razansky, D., …Mishra, A. (2015). Wavelength-dependent optoacoustic imaging probes for NMDA receptor visualisation. Chemical Communications, 51(82), 15149-15152. https://doi.org/10.1039/c5cc06277b

The cellular localisation and binding specificity of two NMDAR-targeted near-IR imaging probes has been examined by microscopy, followed by exemplification of MSOT to monitor simulated glutamate bursts in cellulo and a preliminary study in mice obser... Read More about Wavelength-dependent optoacoustic imaging probes for NMDA receptor visualisation.

The Potato Nucleotide-Binding Leucine-Rich Repeat (NLR) Immune Receptor Rx1 is a Pathogen Dependent DNA-Deforming Protein (2015)
Journal Article
Fenyk, S., Townsend, P. D., Dixon, C. H., Spies, G. B., de San Eustaquio Campillo, A., Slootweg, E. J., …Cann, M. J. (2015). The Potato Nucleotide-Binding Leucine-Rich Repeat (NLR) Immune Receptor Rx1 is a Pathogen Dependent DNA-Deforming Protein. Journal of Biological Chemistry, 290(41), 24945-24960. https://doi.org/10.1074/jbc.m115.672121

Plant NLR proteins enable cells to respond to pathogen attack. Several NLRs act in the nucleus, however, conserved nuclear targets that support their role in immunity are unknown. Previously we noted a structural homology between the NB domain of NLR... Read More about The Potato Nucleotide-Binding Leucine-Rich Repeat (NLR) Immune Receptor Rx1 is a Pathogen Dependent DNA-Deforming Protein.