Outputs (2557)

Investigation of Intramolecular Through-Space Charge-Transfer States in Donor–Acceptor Charge-Transfer Systems (2021)
Journal Article
Kumar, S., Gomes Franca, L., Stavrou, K., Crovini, E., Cordes, D. B., Slawin, A. M., Monkman, A. P., & Zysman-Colman, E. (2021). Investigation of Intramolecular Through-Space Charge-Transfer States in Donor–Acceptor Charge-Transfer Systems. Journal of Physical Chemistry Letters, 12(11), https://doi.org/10.1021/acs.jpclett.1c00265

Commonly, thermally activated delayed fluorescence (TADF) emitters present a twisted donor–acceptor structure. Here, electronic communication is mediated through-bond via π-conjugation between donor and acceptor groups. A second class of TADF emitter... Read More about Investigation of Intramolecular Through-Space Charge-Transfer States in Donor–Acceptor Charge-Transfer Systems.

Deep Learning Protein Conformational Space with Convolutions and Latent Interpolations (2021)
Journal Article
Ramaswamy, V. K., Musson, S. C., Willcocks, C. G., & Degiacomi, M. T. (2021). Deep Learning Protein Conformational Space with Convolutions and Latent Interpolations. Physical Review X, 11(1), Article 011052. https://doi.org/10.1103/physrevx.11.011052

Determining the different conformational states of a protein and the transition paths between them is key to fully understanding the relationship between biomolecular structure and function. This can be accomplished by sampling protein conformational... Read More about Deep Learning Protein Conformational Space with Convolutions and Latent Interpolations.

Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 (M=Ni,Co) (2021)
Journal Article
Curley, S., Scatena, R., Williams, R., Goddard, P., Macchi, P., Hicken, T., Lancaster, T., Xiao, F., Blundell, S., Zapf, V., Eckert, J., Krenkel, E., Villa, J., Rhodehouse, M., & Manson, J. (2021). Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 (M=Ni,Co). Physical Review Materials, 5(3), Article 034401. https://doi.org/10.1103/physrevmaterials.5.034401

The magnetic properties of the two isostructural molecule-based magnets—Ni(NCS)2(thiourea)2, S = 1 [thiourea = SC(NH2 )2] and Co(NCS)2 (thiourea)2, S = 3/2—are characterized using several techniques in order to rationalize their relationship with str... Read More about Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 (M=Ni,Co).

Transmembrane Protein Docking with JabberDock (2021)
Journal Article
Rudden, L. S., & Degiacomi, M. T. (2021). Transmembrane Protein Docking with JabberDock. Journal of Chemical Information and Modeling, 61(3), 1493-1499. https://doi.org/10.1021/acs.jcim.0c01315

Transmembrane proteins act as an intermediary for a broad range of biological process. Making up 20% to 30% of the proteome, their ubiquitous nature has resulted in them comprising 50% of all targets in drug design. Despite their importance, they mak... Read More about Transmembrane Protein Docking with JabberDock.

Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics (2021)
Journal Article
Allen, D., Bristowe, N., Goodwin, A., & Yeung, H. .-M. (2021). Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics. Journal of Materials Chemistry C Materials for optical and electronic devices, 2021(8), 2706-2711. https://doi.org/10.1039/d1tc00619c

Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding, covalency,... Read More about Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics.

Wall slip and bulk yielding in soft particle suspensions (2021)
Journal Article
Jung, G., & Fielding, S. M. (2021). Wall slip and bulk yielding in soft particle suspensions. Journal of Rheology, 65(2), Article 199. https://doi.org/10.1122/8.0000171

We simulate a dense athermal suspension of soft particles sheared between hard walls of a prescribed roughness profile, fully accounting for the fluid mechanics of the solvent between the particles and for the solid mechanics of changes in the partic... Read More about Wall slip and bulk yielding in soft particle suspensions.

LightBox: a multiwell plate illumination system for photoactive molecule characterization (2021)
Journal Article
Bounds, A., Bailey, R., Adams, C., Callaghan, D., & Girkin, J. (2021). LightBox: a multiwell plate illumination system for photoactive molecule characterization. Journal of Biophotonics, 14(5), Article e202000481. https://doi.org/10.1002/jbio.202000481

Multiwell plates (MWPs) are the workhorses of the life sciences. However, biophotonics research with MWPs is limited, in part due to the lack of equipment suitable for photo‐irradiation of photoactive molecules in a MWP‐suitable, high‐throughput mann... Read More about LightBox: a multiwell plate illumination system for photoactive molecule characterization.

Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials (2021)
Journal Article
Wright, I. A., Danos, A., Montanaro, S., Batsanov, A. S., Monkman, A. P., & Bryce, M. R. (2021). Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials. Chemistry - A European Journal, 27(21), 6545-6556. https://doi.org/10.1002/chem.202100036

A series of four heterocyclic dimers has been synthesized, with twisted geometries imposed across the central linking bond by ortho‐alkoxy chains. These include two isomeric bicarbazoles, a bis(dibenzothiophene‐S,S‐dioxide) and a bis(thioxanthene‐S,S... Read More about Conformational Dependence of Triplet Energies in Rotationally Hindered N‐ and S‐Heterocyclic Dimers: New Design and Measurement Rules for High Triplet Energy OLED Host Materials.

Hot Vibrational States in a High-Performance Multiple Resonance Emitter and the Effect of Excimer Quenching on Organic Light-Emitting Diodes (2021)
Journal Article
Stavrou, K., Danos, A., Hama, T., Hatakeyama, T., & Monkman, A. (2021). Hot Vibrational States in a High-Performance Multiple Resonance Emitter and the Effect of Excimer Quenching on Organic Light-Emitting Diodes. ACS Applied Materials and Interfaces, 13(7), 8643-8655. https://doi.org/10.1021/acsami.0c20619

The photophysics of multiple resonance thermally activated delayed fluorescence molecule ν-DABNA is described. We show coupling of a 285 cm–1 stretching/scissoring vibrational mode of peripheral phenyl rings to the S1 state, which dictates the ultima... Read More about Hot Vibrational States in a High-Performance Multiple Resonance Emitter and the Effect of Excimer Quenching on Organic Light-Emitting Diodes.

Modeling ternary fluids in contact with elastic membranes (2021)
Journal Article
Pepona, M., Shek, A., Semprebon, C., Krüger, T., & Kusumaatmaja, H. (2021). Modeling ternary fluids in contact with elastic membranes. Physical Review E, 103(2), Article 022112. https://doi.org/10.1103/physreve.103.022112

We present a thermodynamically consistent model of a ternary fluid interacting with elastic membranes. Following a free-energy modeling approach for the fluid phases, we derive the governing equations for the dynamics of the ternary fluid flow and me... Read More about Modeling ternary fluids in contact with elastic membranes.

The Critical Role of nπ* States in the Photophysics and Thermally Activated Delayed Fluorescence of Spiro Acridine-Anthracenone (2021)
Journal Article
Gomes Franca, L., Long, Y., Li, C., Danos, A., & Monkman, A. (2021). The Critical Role of nπ* States in the Photophysics and Thermally Activated Delayed Fluorescence of Spiro Acridine-Anthracenone. Journal of Physical Chemistry Letters, 12(5), 1490-1500. https://doi.org/10.1021/acs.jpclett.0c03314

The molecular photophysics and thermally activated delayed fluorescence (TADF) in spiro compounds are distinct because of the rigid orthogonal C–C bridging bond between donor and acceptor. The photophysics is found to be highly complex, with unpreced... Read More about The Critical Role of nπ* States in the Photophysics and Thermally Activated Delayed Fluorescence of Spiro Acridine-Anthracenone.

Magnetic order and ballistic spin transport in a sine-Gordon spin chain (2021)
Journal Article
Huddart, B., Gomilšek, M., Hicken, T., Pratt, F., Blundell, S., Goddard, P., Kaech, S., Manson, J., & Lancaster, T. (2021). Magnetic order and ballistic spin transport in a sine-Gordon spin chain. Physical Review B, 103(6), Article L060405. https://doi.org/10.1103/physrevb.103.l060405

We report the results of muon-spin spectroscopy (μ+SR) measurements on the staggered molecular spin chain [pym-Cu(NO3 )2(H2O)2] (pym = pyrimidine), a material previously described using sine-Gordon field theory. Zero-field μ+SR reveals a long range m... Read More about Magnetic order and ballistic spin transport in a sine-Gordon spin chain.

Calculation and interpretation of classical turning surfaces in solids (2021)
Journal Article
Kaplan, A. D., Clark, S. J., Burke, K., & Perdew, J. P. (2021). Calculation and interpretation of classical turning surfaces in solids. npj Computational Materials, 7, Article 25. https://doi.org/10.1038/s41524-020-00479-0

Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions (CARs) from classically forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules but need not exist in solids, where the... Read More about Calculation and interpretation of classical turning surfaces in solids.

Early stage dental caries detection using near infrared spatial frequency domain imaging (2021)
Journal Article
Bounds, A. D., & Girkin, J. M. (2021). Early stage dental caries detection using near infrared spatial frequency domain imaging. Scientific Reports, 11, Article 2433. https://doi.org/10.1038/s41598-021-81872-7

Early stage dental caries can be remineralized without the need for “drill-and-fill” treatments that are more invasive and less permanent. However, early stage caries lesions typically present as a white spot on a white background, resulting in many... Read More about Early stage dental caries detection using near infrared spatial frequency domain imaging.

Megahertz dynamics in skyrmion systems probed with muon-spin relaxation (2021)
Journal Article
Hicken, T., Wilson, M., Franke, K., Huddart, B., Hawkhead, Z., Gomilšek, M., Clark, S., Pratt, F., Štefančič, A., Hall, A., Ciomaga Hatnean, M., Balakrishnan, G., & Lancaster, T. (2021). Megahertz dynamics in skyrmion systems probed with muon-spin relaxation. Physical Review B, 103(2), https://doi.org/10.1103/physrevb.103.024428

We present longitudinal-field muon-spin relaxation (LF μ SR ) measurements on two systems that stabilize a skyrmion lattice (SkL): Cu 2 OSeO 3 , and Co x Zn y Mn 20 − x − y for ( x , y ) = ( 10 , 10 ) , (8, 9), and (8, 8). We find that the SkL phase... Read More about Megahertz dynamics in skyrmion systems probed with muon-spin relaxation.

Exploring the nature of the fergusonite–scheelite phase transition and ionic conductivity enhancement by Mo6+ doping in LaNbO4 (2021)
Journal Article
Auckett, J. E., Lopez-Odriozola, L., Clark, S. J., & Radosavljevic Evans, I. (2021). Exploring the nature of the fergusonite–scheelite phase transition and ionic conductivity enhancement by Mo6+ doping in LaNbO4. Journal of Materials Chemistry A: materials for energy and sustainability, 9(7), 4091-4102. https://doi.org/10.1039/d0ta07453e

A number of metal oxides that crystallise in the scheelite structure type are known to be excellent oxide ion conductors. Here we report the synthesis of a series of materials with general formula LaNb1−xMoxO4+0.5x (x = 0, 0.08, 0.12, 0.16, 0.20) and... Read More about Exploring the nature of the fergusonite–scheelite phase transition and ionic conductivity enhancement by Mo6+ doping in LaNbO4.

Enhancement of thermally activated delayed fluorescence properties by substitution of ancillary halogen in a multiple resonance-like diplatinum(ii) complex (2021)
Journal Article
Pander, P., Zaytsev, A. V., Sil, A., Williams, J. G., Kozhevnikov, V. N., & Dias, F. B. (2022). Enhancement of thermally activated delayed fluorescence properties by substitution of ancillary halogen in a multiple resonance-like diplatinum(ii) complex. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(12), 4851-4860. https://doi.org/10.1039/d1tc05026e

We present an in-depth investigation of the influence of chloro-to-iodo exchange on the thermally activated delayed fluorescence (TADF) of a dinuclear platinum(II) complex featuring monodentate halide ancillary ligands. The complexes are constructed... Read More about Enhancement of thermally activated delayed fluorescence properties by substitution of ancillary halogen in a multiple resonance-like diplatinum(ii) complex.

Control of Superselectivity by Crowding in Three-Dimensional Hosts (2021)
Journal Article
Christy, A. T., Kusumaatmaja, H., & Miller, M. A. (2021). Control of Superselectivity by Crowding in Three-Dimensional Hosts. Physical Review Letters, 126(2), Article 028002. https://doi.org/10.1103/physrevlett.126.028002

Motivated by the fine compositional control observed in membraneless droplet organelles in cells, we investigate how a sharp binding-unbinding transition can occur between multivalent client molecules and receptors embedded in a porous three-dimensio... Read More about Control of Superselectivity by Crowding in Three-Dimensional Hosts.

Capillary Bridges on Liquid-Infused Surfaces (2021)
Journal Article
Shek, A. C., Semprebon, C., Panter, J. R., & Kusumaatmaja, H. (2021). Capillary Bridges on Liquid-Infused Surfaces. Langmuir, 37(2), 908-917. https://doi.org/10.1021/acs.langmuir.0c03220

We numerically study two-component capillary bridges formed when a liquid droplet is placed in between two liquid-infused surfaces (LIS). In contrast to commonly studied one-component capillary bridges on noninfused solid surfaces, two-component liqu... Read More about Capillary Bridges on Liquid-Infused Surfaces.

‘The Moon Quivered Like a Snake’: A Medieval Chronicler, Lunar Explosions, and a Puzzle for Modern Interpretation (2020)
Journal Article
Gasper, G. E., & Tanner, B. K. (2020). ‘The Moon Quivered Like a Snake’: A Medieval Chronicler, Lunar Explosions, and a Puzzle for Modern Interpretation. Endeavour, 44(4), Article 100750. https://doi.org/10.1016/j.endeavour.2021.100750

Despite some scepticism, the suggestion by Hartung in 1976 that the report in the chronicle of Gervase of Canterbury corresponded to a meteorite impact with the moon in 1178, creating the Giordano Bruno crater, retains considerable support, particula... Read More about ‘The Moon Quivered Like a Snake’: A Medieval Chronicler, Lunar Explosions, and a Puzzle for Modern Interpretation.