All Outputs (3481)

Probing the role of the so-called inactive transition metal in conversion reactions: not so inactive! (2024)
Journal Article
Johnston, K. E., Darwiche, A., Stievano, L., Griffith, K. J., Dupré, N., Grey, C. P., & Monconduit, L. (2024). Probing the role of the so-called inactive transition metal in conversion reactions: not so inactive!. Energy Storage Materials, 71, Article 103586. https://doi.org/10.1016/j.ensm.2024.103586

Ternary alloys such as TiSnSb and NbSnNb have been proposed as suitable negative electrode materials for lithium-ion batteries due to their large capacities and rate capability over many cycles. During lithiation, TiSnSb undergoes a conversion reacti... Read More about Probing the role of the so-called inactive transition metal in conversion reactions: not so inactive!.

Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al2O3 (2024)
Journal Article
Decarolis, D., Panchal, M., Quesne, M., Mohammed, K., Xu, S., Isaacs, M., Clark, A. H., Keenan, L. L., Wakisaka, T., Kusada, K., Kitagawa, H., Catlow, C. R. A., Gibson, E. K., Goguet, A., & Wells, P. P. (online). Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al2O3. Nature Catalysis, https://doi.org/10.1038/s41929-024-01181-w

Unravelling kinetic oscillations, which arise spontaneously during catalysis, has been a challenge for decades but is important not only to understand these complex phenomena but also to achieve increased activity. Here we show, through temporally an... Read More about Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al2O3.

The valence electron affinity of uracil determined by anion cluster photoelectron spectroscopy † (2024)
Journal Article
Clarke, C. J., Burrow, E. M., & Verlet, J. R. R. (2024). The valence electron affinity of uracil determined by anion cluster photoelectron spectroscopy †. Physical Chemistry Chemical Physics, 26(29), 20037-20045. https://doi.org/10.1039/d4cp02146k

The unoccupied π* orbitals of the nucleobases are considered to play important roles in low-energy electron attachment to DNA, inducing damage. While the lowest anionic valence state is vertically unbound in all neutral nucleobases, it remains unclea... Read More about The valence electron affinity of uracil determined by anion cluster photoelectron spectroscopy †.

Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation (2024)
Journal Article
Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L. K., Wickins, H. M., & Wilson, M. R. (2024). Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation. Journal of the American Chemical Society, 146(27), 18360-18369. https://doi.org/10.1021/jacs.4c03246

2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail t... Read More about Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation.

Effect of N Atom Substitution on Electronic Resonances: A 2D Photoelectron Spectroscopic and Computational Study of Anthracene, Acridine, and Phenazine Anions (2024)
Journal Article
Slimak, S., Lietard, A., Jordan, K. D., & Verlet, J. R. R. (2024). Effect of N Atom Substitution on Electronic Resonances: A 2D Photoelectron Spectroscopic and Computational Study of Anthracene, Acridine, and Phenazine Anions. The Journal of Physical Chemistry A, 128(27), 5321-5330. https://doi.org/10.1021/acs.jpca.4c02756

The accommodation of an excess electron by polycyclic aromatic hydrocarbons (PAHs) has important chemical and technological implications ranging from molecular electronics to charge balance in interstellar molecular clouds. Here, we use two-dimension... Read More about Effect of N Atom Substitution on Electronic Resonances: A 2D Photoelectron Spectroscopic and Computational Study of Anthracene, Acridine, and Phenazine Anions.

Between a rock and a hard place: A geosocial approach to water insecurity in Kabul (2024)
Journal Article
Hamidi, M. D., Haenssgen, M. J., Vasiljevic, M., Greenwell, H. C., & Stevenson, E. G. J. (2024). Between a rock and a hard place: A geosocial approach to water insecurity in Kabul. Water Security, 22, Article 100177. https://doi.org/10.1016/j.wasec.2024.100177

Approximately 50% of the global population currently experiences severe water scarcity, a situation likely to intensify due to climate change. At the same time, the poorest population segments bear the greatest burden of water insecurity. This inters... Read More about Between a rock and a hard place: A geosocial approach to water insecurity in Kabul.

On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory (2024)
Journal Article
Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2024). On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 128(27), 5314-5320. https://doi.org/10.1021/acs.jpca.4c02503

Regions of nuclear-configuration space away from the Franck–Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.e., (highly connected) points of degener... Read More about On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory.

Enzyme-like Acyl Transfer Catalysis in a Bifunctional Organic Cage (2024)
Journal Article
Andrews, K. G., Piskorz, T. K., Horton, P. N., & Coles, S. J. (2024). Enzyme-like Acyl Transfer Catalysis in a Bifunctional Organic Cage. Journal of the American Chemical Society, 146(26), 17887-17897. https://doi.org/10.1021/jacs.4c03560

Amide-based organic cage cavities are, in principle, ideal enzyme active site mimics. Yet, cage-promoted organocatalysis has remained elusive, in large part due to synthetic accessibility of robust and functional scaffolds. Herein, we report the acyl... Read More about Enzyme-like Acyl Transfer Catalysis in a Bifunctional Organic Cage.

Stereodynamical control of cold HD + D 2 collisions † (2024)
Journal Article
Mandal, B., Croft, J. F. E., Jambrina, P. G., Guo, H., Aoiz, F. J., & Balakrishnan, N. (2024). Stereodynamical control of cold HD + D 2 collisions †. Physical Chemistry Chemical Physics, 18368-18381. https://doi.org/10.1039/d4cp01737d

We report full-dimensional quantum calculations of stereodynamic control of HD(v = 1, j = 2) + D2 collisions that has been probed experimentally by Perreault et al. using the Stark-induced adiabatic Raman passage (SARP) technique. Computations were p... Read More about Stereodynamical control of cold HD + D 2 collisions †.

pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties (2024)
Journal Article
Casar, Z., López-Zorrilla, J., Manzano, H., Duque-Redondo, E., Mohamed, A. K., Scrivener, K., & Bowen, P. (2024). pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties. Cement and Concrete Research, 183, Article 107593. https://doi.org/10.1016/j.cemconres.2024.107593

A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent a... Read More about pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties.

What Has Carbamazepine Taught Crystal Engineers? (2024)
Journal Article
Hall, A. V., Cruz-Cabeza, A. J., & Steed, J. W. (2024). What Has Carbamazepine Taught Crystal Engineers?. Crystal Growth and Design, https://doi.org/10.1021/acs.cgd.4c00555

The antiepilepsy drug carbamazepine is one of the most studied pharmaceuticals in the world. The rich story of its solid forms, cocrystals, and formulation is a microcosm of the topical world of pharmaceutical materials. Understanding carbamazepine h... Read More about What Has Carbamazepine Taught Crystal Engineers?.

Recent Progress in Nonconventional Luminescent Macromolecules and their Applications (2024)
Journal Article
Jiang, N., Zhu, C.-Y., Li, K.-X., Xu, Y.-H., & Bryce, M. R. (2024). Recent Progress in Nonconventional Luminescent Macromolecules and their Applications. Macromolecules, 57(12), 5561-5577. https://doi.org/10.1021/acs.macromol.4c00186

Traditional π-conjugated luminescent macromolecules typically suffer from aggregation-caused quenching (ACQ) and high cytotoxicity, and they require complex synthetic processes. In contrast, nonconventional luminescent macromolecules (NCLMs) with non... Read More about Recent Progress in Nonconventional Luminescent Macromolecules and their Applications.

BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest additives (2024)
Journal Article
Blundell, T. J., Ogar, J. O., Brannan, M. J., Rusbridge, E. K., Wallis, J. D., Akutsu, H., …Martin, L. (2024). BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest additives. RSC Advances, 14(26), 18444-18452. https://doi.org/10.1039/d4ra03425b

The family of radical-cation salts β′′-(BEDT-TTF)4[(A)M3+(C2O4)3]·guest (M = Fe, Cr, Ga, Al, Co, Mn, Rh, Ru; A = K+, H3O+, NH4+) has produced superconductors, metals, semiconductors, and metal–insulators through introduction of different guest molecu... Read More about BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest additives.

Solid/Gas In Crystallo Reactivity of an Ir(I) Methylidene Complex (2024)
Journal Article
Altus, K. M., Sajjad, M. A., Gyton, M. R., Whitwood, A. C., Page, S. J., Macgregor, S. A., & Weller, A. S. (2024). Solid/Gas In Crystallo Reactivity of an Ir(I) Methylidene Complex. Organometallics, https://doi.org/10.1021/acs.organomet.4c00119

In crystallo stabilization of known, but solution unstable, methylidene complex [Ir(tBu-PONOP)(═CH2)][BArF4] allows single-crystal to single-crystal solid/gas reactivity associated with the {Ir═CH2} group to be studied. Addition of H2 results in [Ir(... Read More about Solid/Gas In Crystallo Reactivity of an Ir(I) Methylidene Complex.

Phenol is its own selectivity promoter in low-temperature liquid-phase hydrogenation (2024)
Journal Article
Bell, J., Poncet, A., Li, L., Zachariou, A., Whiston, K., & Beaumont, S. K. (2024). Phenol is its own selectivity promoter in low-temperature liquid-phase hydrogenation. Catalysis Today, 441, Article 114875. https://doi.org/10.1016/j.cattod.2024.114875

Phenol hydrogenation is widely studied for selective production of the chemical intermediate cyclohexanone. A plethora of studies in the literature have reported catalysts aiming to achieve high selectivity compared to Pd/C. However, we demonstrate t... Read More about Phenol is its own selectivity promoter in low-temperature liquid-phase hydrogenation.

Predicting the increase in electron affinity of phenoxy upon fluorination (2024)
Journal Article
Clarke, C. J., Gibbard, J. A., Brittain, W. D. G., & Brittain, J. R. R. (in press). Predicting the increase in electron affinity of phenoxy upon fluorination. Journal of Fluorine Chemistry, 277, Article 110306. https://doi.org/10.1016/j.jfluchem.2024.110306

Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues (2024)
Journal Article
Harbourne, E., Barker, H., Guéroult, Q., Cattermull, J., Nagle-Cocco, L. A. V., Roth, N., …Goodwin, A. L. (2024). Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues. Chemistry of Materials, 36(11), 5796-5804. https://doi.org/10.1021/acs.chemmater.4c01013

We use a combination of X-ray pair distribution function (PDF) measurements, lattice dynamical calculations, and ab initio density functional theory (DFT) calculations to study the local structure and dynamics in various MPt­(CN)6 Prussian blue analo... Read More about Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues.

Isomeric modulation of thermally activated delayed fluorescence in dibenzo[ a, c ]phenazine-based (deep) red emitters † (2024)
Journal Article
Brebels, S., Cardeynaels, T., Jackers, L., Kuila, S., Penxten, H., Salthouse, R. J., …Maes, W. (2024). Isomeric modulation of thermally activated delayed fluorescence in dibenzo[ a, c ]phenazine-based (deep) red emitters †. Journal of Materials Chemistry C Materials for optical and electronic devices, https://doi.org/10.1039/d4tc01214c

A series of four emissive regio-isomers are synthesized based on the dibenzo[a, c]phenazine-11,12-dicarbonitrile (DBPzCN) acceptor scaffold and a triphenylamine (TPA) donor. Density functional theory is utilized to compare the relative differences in... Read More about Isomeric modulation of thermally activated delayed fluorescence in dibenzo[ a, c ]phenazine-based (deep) red emitters †.

Observing S-Matrix Pole Flow in Resonance Interplay (2024)
Journal Article
Chilcott, M., Gayen, S., Croft, J., Thomas, R., & Kjærgaard, N. (2024). Observing S-Matrix Pole Flow in Resonance Interplay. Few-Body Systems, 65(2), Article 61. https://doi.org/10.1007/s00601-024-01930-4

We provide an overview of experiments exploring resonances in the collision of ultracold clouds of atoms. Using a laser-based accelerator that capitalises on the energy resolution provided by the ultracold atomic setting, we unveil resonance phenomen... Read More about Observing S-Matrix Pole Flow in Resonance Interplay.

Computational Insights into Dion–Jacobson Type Oxide Ion Conductors (2024)
Journal Article
Schwaighofer, B., Gonzalez, M. A., & Evans, I. R. (2024). Computational Insights into Dion–Jacobson Type Oxide Ion Conductors. Journal of Physical Chemistry C, 128(22), 8894-8899. https://doi.org/10.1021/acs.jpcc.4c01166

Dion–Jacobson type materials have recently emerged as a new structural family of oxide ion conductors, materials important for applications in a variety of electrochemical devices. While some attempts to improve their ionic conductivity have been rep... Read More about Computational Insights into Dion–Jacobson Type Oxide Ion Conductors.