A5087542356- X-ray Diffraction in Crystallography
- Metal-Organic Frameworks: Synthesis and Applications
- Zeolite Catalysis and Synthesis
- Crystallization and Solubility Studies
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- nanoparticles nucleation surface interactions
- Mesoporous Materials and Catalysis
- High-pressure geophysics and materials
- Material Dynamics and Properties
- Catalytic Processes in Materials Science
- Inorganic Fluorides and Related Compounds
- Magnetism in coordination complexes
- Catalysis and Oxidation Reactions
- Crystallography and molecular interactions
- Advanced Condensed Matter Physics
- Advanced Thermoelectric Materials and Devices
- Calcium Carbonate Crystallization and Inhibition
- Spectroscopy and Quantum Chemical Studies
- Magnetic and transport properties of perovskites and related materials
- Chemical Synthesis and Characterization
- Thermal Expansion and Ionic Conductivity
- Clay minerals and soil interactions
- Astrophysics and Star Formation Studies
- Methane Hydrates and Related Phenomena
University College London
2015-2024
Newcastle University
2023-2024
University of Newcastle Australia
2023
École Normale Supérieure - PSL
2021
Transnational Press London
2016-2020
ORCID
2020
Northern Michigan University
2019
University of Liverpool
2019
Thomas Young Centre
2010-2017
University of Oxford
2006-2016
Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional that were contributed by CoRE users, obtained from updates Cambridge Structural Web Science search, derived through semiautomated reconstruction disordered using topology-based crystal generator. In addition, value is added new analyses can...
We report a hafnium-containing MOF, hcp UiO-67(Hf), which is ligand-deficient layered analogue of the face-centered cubic fcu UiO-67(Hf). UiO-67 accommodates its lower ligand:metal ratio compared to through new structural mechanism: formation condensed "double cluster" (Hf12O8(OH)14), analogous condensation coordination polyhedra in oxide frameworks. In frameworks, variable stoichiometry can lead more complex defect structures, e.g., crystallographic shear planes or modules with differing...
Blocking heat in two ways Low thermal conductivity is important for barrier coatings, thermoelectrics, and other applications. Gibson et al . combined complementary methods that manipulate internal interface properties to dramatically decrease the of inorganic material BiO 2 Cl Se (see Perspective by Kim Cahill). The authors took advantage both in-plane structural distortions weak bonding layers push down 0.1 watts per kelvin meter: only four times air. principles should be applicable...
We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those hypothetical porous ZIFs. show that ZIFs decreases increasing density, in a similar fashion alumino-silicate zeolites, but more complex landscape. The computational evaluation stability is useful search for viable synthesis targets. Our results suggest number hitherto undiscovered nanoporous topologies should be amenable (CAN, ATN) and even most open framework types...
The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces hydrogen bonding in ambient high-pressure phases of ice. At higher pressure, contribution lattice energy from vdW increases that decreases, leading a substantial effect on transition pressures crystalline ice phases. An important consequence, likely be relevance molecular crystals general, is obtained exchange-correlation functionals which...
Multi-quaternary ammonium surfactants can assemble co-operatively with silicate anions to generate MFI zeolite nanosheets, where the acts as a structure-directing agent for microporous zeolite, while surfactant tails into lamellar micelle. The two-level effects have been investigated various molecules formula of tail-N+(CH3)2–{spacer–N+R2}n−1–R*. Here, n is varied over 1–4. tail selected among linear alkyl chains (CmH2m+1, m = 6–22). spacer an alkylene bridge (−CiH2i–, i 3, 6 and 8). R R*...
Our recent discovery of three new phases ice has increased the total number known distinct polymorphs to fifteen. In this Perspective article, we give a brief account previous work in field, and discuss some particularly interesting open questions that have emerged from studies. These include (i) effectiveness acid base dopants enable hydrogen-ordering processes ices, (ii) comparison calorimetric data crystalline low-density amorphous ice, (iii) disagreement between experimental XV structure...
Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions entropic factors. As shown in picture (C green, Al cyan, O red, H white), dispersive phenyl rings are responsible for stabilizing narrow-pore form at low temperature. At 325–375 K, vibrational entropy causes structure to expand markedly, permitting large volumes light gases be adsorbed....
Abstract The synthesis of metal–organic frameworks with large three‐dimensional channels that are permanently porous and chemically stable offers new opportunities in areas such as catalysis separation. Two linkers (L1=4,4′,4′′,4′′′‐([1,1′‐biphenyl]‐3,3′,5,5′‐tetrayltetrakis(ethyne‐2,1‐diyl)) tetrabenzoic acid, L2=4,4′,4′′,4′′′‐(pyrene‐1,3,6,8‐tetrayltetrakis(ethyne‐2,1‐diyl))tetrabenzoic acid) were used have equivalent connectivity dimensions but quite distinct torsional flexibility. With...
For applications of metal–organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen a parameter that can tune material performance. In this work we aim to determine the optimal for shape selective separation similarly sized molecules (e.g., Xe/Kr mixtures). To obtain systematic insight into how impacts type develop simple analytical model predicts material's Henry regime adsorption selectivity function flexibility. We elucidate complex dependence on framework's...
The metal-organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability potential for catalytic applications. Typically, as-synthesised a relatively high concentration missing linker defects. presence these defects been correlated with activity but characterisation defect structure proved elusive. We refine recent experimental determination using static dynamic first principles approaches, which reveals labile acid...
<h3>Background and Objectives</h3> Ultrasound needle visualization is a fundamental skill required for competency in ultrasound-guided regional anesthesia. The primary objective of this study using cadaver model was to quantify the number procedures that novices need perform before competency, predefined dynamic scoring system achieved ultrasound skills. <h3>Methods</h3> Fifteen trainees, anesthesia, performed 30 simulated sciatic nerve blocks cadavers. After each procedure, supervisor...
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals remains a matter considerable debate. This is particularly true in light recent development based methods that account van der Waals (vdW) dispersion forces. Here, we report detailed with several xc (semi-local, hybrid, vdW inclusive approaches) on Ih six proton ordered phases ice. Consistent our previous [B....
We predict that in aluminosilicate zeolites, non-Löwenstein Al–O–Al sequences are favoured the presence of protons and disfavoured when Na<sup>+</sup>ions charge compensating species.
Ice formation is one of the most common and important processes on earth almost always occurs at surface a material. A basic understanding how physicochemical properties material's affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations directly probe heterogeneous nucleation hexagonal nanoparticle varying hydrophilicity. Surprisingly, find that structurally identical surfaces can both inhibit promote analogous chemical catalyst, it found an optimal...
We present the
Lewis acidic boranes have been shown to be effective metal-free catalysts for highly selective reactions of donor-acceptor diazo compounds a range substrates. The α-aryl α-diazoesters with nitrogen heterocycles indole or pyrrole selectively generate C3 and C2 C–H insertion products, respectively, in good excellent yields even when using unprotected indoles. Alternatively, benzofuran, indene, alkene substrates give exclusively cyclopropanated products α-diazoesters, whereas the furans lead...
Tuning the water concentration in synthesis of three UiO MOFs allows crystal phase selection via ordering defects.
When tiles decorated to lower their symmetry are joined together, they can form aperiodic and labyrinthine patterns. Such Truchet tilings offer an efficient mechanism of visual data storage related that used in barcodes QR codes. We show the crystalline metal-organic framework [OZn4][1,3-benzenedicarboxylate]3 (TRUMOF-1) is atomic-scale realization a complex three-dimensional tiling. Its crystal structure consists periodically arranged assembly identical zinc-containing clusters connected...
We have carried out a computational bulk and surface study of the behavior Sb(III) Sb(V) ions on (110) (001) surfaces SnO2. In addition, we also examined Sn(II) oxygen vacancy complex in surface. These calculations suggest that is associated with in-plane species, while subsumed below bridging more bulk-like environment. find two possible Sn(II)/Ovacancy sites for surface: one vacancy, most favorable arrangement an subsurface vacancy. indicate not only but predict segregation defect...
We present the <italic>in silico design</italic> of MOFs exhibiting 1-dimensional rod topologies by enumerating MOF-74-type analogs based on PubChem Compounds database. simulate adsorption behavior CO<sub>2</sub> in generated and experimentally validate a novel MOF-74 analog, Mg<sub>2</sub>(olsalazine).