All Outputs (32)

Ground and Excited States of Bis?4?Methoxybenzyl?Substituted Diketopyrrolopyrroles: Spectroscopic and Electrochemical Studies (2019)
Journal Article
Murphy, A. S., Killalea, C. E., Humphreys, J., Hume, P. A., Cliffe, M. J., Murray, G. J., …Amabilino, D. B. (2019). Ground and Excited States of Bis‐4‐Methoxybenzyl‐Substituted Diketopyrrolopyrroles: Spectroscopic and Electrochemical Studies. ChemPlusChem, 84(9), 1413-1422. https://doi.org/10.1002/cplu.201900286

A series of symmetrically bis?4?methoxybenzyl (4MB) N?substituted 1,4?diketopyrrolo[3,4?c]pyrrole (DPP) derivatives have been synthesized. The 4MB unit makes the DPP core soluble, and shows subtle modification of up to 0.2?eV in ground and excited st... Read More about Ground and Excited States of Bis?4?Methoxybenzyl?Substituted Diketopyrrolopyrroles: Spectroscopic and Electrochemical Studies.

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2 (2019)
Journal Article
Jones, M., Reeves, P., Seymour, I. D., Cliffe, M. J., Dutton, S. E., & Grey, C. (2019). Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2. Chemical Communications, 55(61), 9027-9030. https://doi.org/10.1039/C9CC04250D

Cation order, with a local structure related to ?-LiFeO2, is observed in the nominally cation-disordered Li-excess rocksalt Li1.25Nb0.25Mn0.5O2via X-ray diffraction, neutron pair distribution function analysis, magnetic susceptibility and NMR spectro... Read More about Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2.

Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li1.25Nb0.25Mn0.5O2 (2019)
Journal Article
Jones, M. A., Reeves, P. J., Seymour, I. D., Cliffe, M. J., Dutton, S. E., & Grey, C. P. (2019). Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li1.25Nb0.25Mn0.5O2. Chemical Communications, 55(61), 9027-9030. https://doi.org/10.1039/c9cc04250d

Cation order, with a local structure related to ?-LiFeO2, is observed in the nominally cation-disordered Li-excess rocksalt Li1.25Nb0.25Mn0.5O2via X-ray diffraction, neutron pair distribution function analysis, magnetic susceptibility and NMR spectro... Read More about Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li1.25Nb0.25Mn0.5O2.

Engineering new defective phases of UiO family metal-organic frameworks with water (2019)
Journal Article
Firth, F. C. N., Cliffe, M. J., Vulpe, D., Aragones-Anglada, M., Moghadam, P. Z., Fairen-Jimenez, D., …Grey, C. P. (2019). Engineering new defective phases of UiO family metal-organic frameworks with water. Journal of Materials Chemistry A, 7(13), 7459-7469. https://doi.org/10.1039/C8TA10682G

© The Royal Society of Chemistry. As defects significantly affect the properties of metal-organic frameworks (MOFs)—from changing their mechanical properties to enhancing their catalytic ability—obtaining synthetic control over defects is essential t... Read More about Engineering new defective phases of UiO family metal-organic frameworks with water.

Strongly coloured thiocyanate frameworks with perovskite-analogue structures (2018)
Journal Article
Cliffe, M. J., Keyzer, E. N., Dunstan, M. T., Ahmad, S., De Volder, M. F. L., Deschler, F., …Grey, C. P. (2019). Strongly coloured thiocyanate frameworks with perovskite-analogue structures. Chemical Science, 10(3), 793-801. https://doi.org/10.1039/c8sc04082f

We report the first examples of thiocyanate-based analogues of the cyanide Prussian Blue compounds, MIII[Bi(SCN)6], M= Fe, Cr, Sc. These compounds adopt the primitive cubic pcu topology and show strict cation order. Optical absorption measurements sho... Read More about Strongly coloured thiocyanate frameworks with perovskite-analogue structures.

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics (2018)
Journal Article
Deringer, V. L., Bernstein, N., Bartók, A. P., Cliffe, M. J., Kerber, R. N., Marbella, L. E., …Csányi, G. (2018). Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. Journal of Physical Chemistry Letters, 9(11), 2879-2885. https://doi.org/10.1021/acs.jpclett.8b00902

Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based intera... Read More about Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics.

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article
Cliffe, M. J., Lee, J., Paddison, J. A., Schott, S., Mukherjee, P., Gaultois, M. W., …Grey, C. P. (2018). Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material. Physical Review B, 97(14), https://doi.org/10.1103/physrevb.97.144421

Low-dimensional magnetic materials with spin-12 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties... Read More about Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material.

A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation (2016)
Journal Article
Bueken, B., Vermoortele, F., Cliffe, M. J., Wharmby, M. T., Foucher, D., Wieme, J., …De Vos, D. (2016). A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation. Chemistry - A European Journal, 22(10), 3264-3267. https://doi.org/10.1002/chem.201600330

The isoreticular analogue of the metal–organic framework UiO‐66(Zr), synthesized with the flexible trans‐1,4‐cyclohexanedicarboxylic acid as linker, shows a peculiar breathing behavior by reversibly losing long‐range crystalline order upon evacuation... Read More about A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework (2015)
Journal Article
Cliffe, M. J., Hill, J. A., Murray, C. A., Coudert, F., & Goodwin, A. L. (2015). Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework. Physical Chemistry Chemical Physics, 17(17), 11586-11592. https://doi.org/10.1039/c5cp01307k

Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal–organic framework (MOF). Incorporation of correlated vacancy defects within the framewor... Read More about Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework.

Correlated defect nanoregions in a metal-organic framework (2014)
Journal Article
Cliffe, M. J., Wan, W., Zou, X., Chater, P. A., Kleppe, A. K., Tucker, M. G., …Goodwin, A. L. (2014). Correlated defect nanoregions in a metal-organic framework. Nature Communications, 5, Article 4176. https://doi.org/10.1038/ncomms5176

Throughout much of condensed matter science, correlated disorder is a key to material function. While structural and compositional defects are known to exist within a variety of metal-organic frameworks (MOFs), the prevailing understanding is that th... Read More about Correlated defect nanoregions in a metal-organic framework.

Negative area compressibility in silver(i) tricyanomethanide (2013)
Journal Article
Hodgson, S. A., Adamson, J., Hunt, S. J., Cliffe, M. J., Cairns, A. B., Thompson, A. L., …Goodwin, A. L. (2014). Negative area compressibility in silver(i) tricyanomethanide. Chemical Communications, 2014(40), 5264-5266. https://doi.org/10.1039/c3cc47032f

The metal–organic framework copper(I) tricyanomethanide, Cu(tcm), undergoes a ferroelastic transition on cooling below Tf = 240 K. Thermal expansion measurements reveal an order-of-magnitude variation in framework flexibility across Tf. The low-tempe... Read More about Negative area compressibility in silver(i) tricyanomethanide.

PASCal: a principal axis strain calculator for thermal expansion and compressibility determination (2012)
Journal Article
Cliffe, M. J., & Goodwin, A. L. (2012). PASCal: a principal axis strain calculator for thermal expansion and compressibility determination. Journal of Applied Crystallography, 45(6), 1321-1329. https://doi.org/10.1107/s0021889812043026

This article describes a web-based tool (PASCal; principal axis strain calculator; http://pascal.chem.ox.ac.uk) designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and... Read More about PASCal: a principal axis strain calculator for thermal expansion and compressibility determination.