Foreword
(2015)
Journal Article
Helgaker, T., Knowles, P., Lee, T., Rice, J., & Tozer, D. (2015). Foreword. Molecular Physics, 113(13-14), 1509-1510. https://doi.org/10.1080/00268976.2015.1047162
All Outputs (200)
System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I (2015)
Journal Article
Gledhill, J. D., & Tozer, D. J. (2015). System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I. The Journal of Chemical Physics, 143(2), Article 024104. https://doi.org/10.1063/1.4926397Density scaling considerations are used to derive an exchange–correlation explicit density functional that is appropriate for the electron deficient side of the integer and which recovers the exact r → ∞ asymptotic behaviour of the exchange–correlati... Read More about System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I.
The search for affirming narratives for the future governance of thechnology : reflections from a science-theology persective on GMFuturos (2015)
Book Chapter
McLeish, T. (2016). The search for affirming narratives for the future governance of thechnology : reflections from a science-theology persective on GMFuturos. In P. Macnaghten, & S. Carro-Ripalda (Eds.), Governing agricultural sustainability : global lessons from GM crops (192-197). Routledge
Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article
Cheng, C., Ryley, M., Peach, M., Tozer, D., Helgaker, T., & Teale, A. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics, 113(13-14), 1937-1951. https://doi.org/10.1080/00268976.2015.1024182The Tamm–Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree–Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations... Read More about Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants.
Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol (2015)
Journal Article
Metz, S., Anderson, R. L., Geatches, D. L., Suter, J. L., Lines, R., & Greenwell, H. C. (2015). Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol. Journal of Physical Chemistry C, 119(22), 12625-12642. https://doi.org/10.1021/jp512257zClay–polymer nanocomposite materials have gained much attention owing to their low weight ratio of filler to reinforcement properties, delivering lightweight yet resilient materials with excellent barrier properties to gas diffusion. An important pro... Read More about Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol.
Anion resonances and above-threshold dynamics of coenzyme Q0 (2015)
Journal Article
Bull, J., West, C., & Verlet, J. (2015). Anion resonances and above-threshold dynamics of coenzyme Q0. Physical Chemistry Chemical Physics, 17(24), 16125-16135. https://doi.org/10.1039/c5cp02145fTemporary radical anions (resonances) of isolated co enzyme Q0 (CQ0) and their associated above-threshold dynamics have been studied using frequency-, angle-, and time-resolved photoelectron imaging (FAT-PI). Experimental energetics and dynamics are... Read More about Anion resonances and above-threshold dynamics of coenzyme Q0.
Microemulsion Droplets in Optical Traps (2015)
Journal Article
Hargreaves, A., Gregson, F., Kirby, A., Engelskirchen, A., & Bain, C. (2015). Microemulsion Droplets in Optical Traps. Journal of Molecular Liquids, 210(A), 9-19. https://doi.org/10.1016/j.molliq.2015.06.028
Metal-Free Synthesis of Dibenzoxazepinones via a One-Pot SNAr and Smiles Rearrangement Process: Orthogonality with Copper-Catalyzed Cyclizations (2015)
Journal Article
Hurst, T. E., Kitching, M. O., da Frota, L. C., Guimaraes, K. G., Dalziel, M. E., & Snieckus, V. (2015). Metal-Free Synthesis of Dibenzoxazepinones via a One-Pot SNAr and Smiles Rearrangement Process: Orthogonality with Copper-Catalyzed Cyclizations. Synlett: Accounts and Rapid Communications in Synthetic Organic Chemistry, 26(11), 1455-1460. https://doi.org/10.1055/s-0034-1378839
Goldberg Active Template Synthesis of a [2]Rotaxane Ligand for Asymmetric Transition-Metal Catalysis (2015)
Journal Article
Hoekman, S., Kitching, M. O., Leigh, D. A., Papmeyer, M., & Roke, D. (2015). Goldberg Active Template Synthesis of a [2]Rotaxane Ligand for Asymmetric Transition-Metal Catalysis. Journal of the American Chemical Society, 137(24), 7656-7659. https://doi.org/10.1021/jacs.5b04726
A visible light induced α-H chlorination of alkylarenes with inorganic chloride under nanoAg@AgCl (2015)
Journal Article
Liu, S., Zhang, Q., Li, H., Yang, Y., Tiana, X., & Whiting, A. (2015). A visible light induced α-H chlorination of alkylarenes with inorganic chloride under nanoAg@AgCl. Chemistry - A European Journal, 21(27), 9671-9675. https://doi.org/10.1002/chem.201501439An efficient, photocatalytic chlorination of alkylarene α-H groups using NaCl/HCl as chlorine source has been developed involving a radical mechanism under visible light (including sunlight) conditions. A chlorine radical is proposed to be formed by... Read More about A visible light induced α-H chlorination of alkylarenes with inorganic chloride under nanoAg@AgCl.
Syntheses and Structures of Buta-1,3-Diynyl Complexes from ‘On Complex’ Cross-Coupling Reactions (2015)
Journal Article
Oerthel, M., Yufit, D., Fox, M., Bryce, M., & Low, P. (2015). Syntheses and Structures of Buta-1,3-Diynyl Complexes from ‘On Complex’ Cross-Coupling Reactions. Organometallics, 34(11), 2395-2405. https://doi.org/10.1021/om501186cThe Pd(PPh3)4/CuI-cocatalyzed reaction of Ru(C≡CC≡CH)(PPh3)2Cp (2) with aryl iodides, Ar–I (3, Ar = C6H4CN-4 (a); C6H4Me-4 (b); C6H4OMe-4 (c); 2,3-dihydrobenzo[b]thiophene (d); C5H4N (e)) proceeds smoothly in diisopropylamine and under an inert atmos... Read More about Syntheses and Structures of Buta-1,3-Diynyl Complexes from ‘On Complex’ Cross-Coupling Reactions.
Syntheses and Reductions of C-Dimesitylboryl-1,2-dicarba-closo-dodecaboranes (2015)
Journal Article
Kahlert, J., Böhling, L., Brockhinke, A., Stammler, H., Newmann, B., Rendina, L., …Fox, M. (2015). Syntheses and Reductions of C-Dimesitylboryl-1,2-dicarba-closo-dodecaboranes. Dalton Transactions, 44(21), 9766-9781. https://doi.org/10.1039/c5dt00758eTwo C-dimesitylboryl-1,2-dicarba-closo-dodecaboranes, 1-(BMes2)-2-R-1,2-C2B10H10 (1, R = H, 2, R = Ph), were synthesised by lithiation of 1,2-dicarba-closo-dodecaborane and 1-phenyl-1,2-dicarba-closo-dodecaborane, respectively, with n-butyllithium an... Read More about Syntheses and Reductions of C-Dimesitylboryl-1,2-dicarba-closo-dodecaboranes.
Ultra-high dispersion NMR reveals new levels of detail (2015)
Journal Article
Aguilar, J., Kiraly, P., Adams, R., Bonneau, M., Grayson, E., Nilsson, M., Kenwright, A., & Morris, G. (2015). Ultra-high dispersion NMR reveals new levels of detail. RSC Advances, 5(65), 52902-52906. https://doi.org/10.1039/c5ra10192aPure shift NMR techniques can provide exquisite resolution, enabling chemists to analyse samples that would otherwise require unrealistically high magnetic fields. Although powerful, such techniques remain little used, in part because of the false pe... Read More about Ultra-high dispersion NMR reveals new levels of detail.
Conquering Catalyst Complexity: Nanoparticle Synthesis and Instrument Development for Molecular and Atomistic Characterisation Under In Situ Conditions (2015)
Journal Article
Somorjai, G. A., & Beaumont, S. K. (2015). Conquering Catalyst Complexity: Nanoparticle Synthesis and Instrument Development for Molecular and Atomistic Characterisation Under In Situ Conditions. Topics in Catalysis, 58(10), 560-572. https://doi.org/10.1007/s11244-015-0398-5Most heterogeneous, homogeneous and enzyme catalysts are nanoparticles. Conquering the complexity of such materials’ mode of operation at the atomic and molecular level necessitates being able to elucidate their structure under operational conditions... Read More about Conquering Catalyst Complexity: Nanoparticle Synthesis and Instrument Development for Molecular and Atomistic Characterisation Under In Situ Conditions.
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine (2015)
Journal Article
Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4‐hydroxyacridine was investigated. All calculations were performed within the framew... Read More about Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.
Regioisomeric and substituent effects upon the outcome of the reaction of 1-borodienes with nitrosoarene compounds (2015)
Journal Article
Eberlin, L., Carboni, B., & Whiting, A. (2015). Regioisomeric and substituent effects upon the outcome of the reaction of 1-borodienes with nitrosoarene compounds. Journal of Organic Chemistry, 80(13), 6574-6583. https://doi.org/10.1021/acs.joc.5b00593A study of the reactivity of 1-borodienes with nitrosoarene compounds has been carried out showing an outcome that differs according to the hybridization state of the boron moiety. Using an sp2 boron substituent, a one-pot hetero-Diels–Alder/ring con... Read More about Regioisomeric and substituent effects upon the outcome of the reaction of 1-borodienes with nitrosoarene compounds.
Challenging lanthanide relaxation theory: erbium and thulium complexes that show NMR relaxation rates faster than dysprosium and terbium analogues (2015)
Journal Article
Funk, A., Harvey, P., Finney, K., Fox, M., Kenwright, A., Rogers, N., …Parker, D. (2015). Challenging lanthanide relaxation theory: erbium and thulium complexes that show NMR relaxation rates faster than dysprosium and terbium analogues. Physical Chemistry Chemical Physics, 17(25), 16507-16511. https://doi.org/10.1039/c5cp02210jMeasurements of the proton NMR paramagnetic relaxation rates for several series of isostructural lanthanide(III) complexes have been performed in aqueous solution over the field range 1.0 to 16.5 Tesla. The field dependence has been modeled using Blo... Read More about Challenging lanthanide relaxation theory: erbium and thulium complexes that show NMR relaxation rates faster than dysprosium and terbium analogues.
Stepwise photoconversion of an artificial light-harvesting array built from extended BODIPY units (2015)
Journal Article
Harriman, A., Stachelek, P., Sutter, A., & Ziessel, R. (2015). Stepwise photoconversion of an artificial light-harvesting array built from extended BODIPY units. Photochemical & Photobiological Sciences, 14(6), 1100-1109. https://doi.org/10.1039/c5pp00021aA molecular dyad, comprising two disparate extended boron dipyrromethene (BODIPY) units, has been identified as a potential component of artificial light-harvesting arrays. Highly efficient, intramolecular electronic energy transfer takes place under... Read More about Stepwise photoconversion of an artificial light-harvesting array built from extended BODIPY units.
Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular Simulation (2015)
Journal Article
Greathouse, J. A., Geatches, D. L., Pike, D. Q., Greenwell, H. C., Johnston, C. T., Wilcox, J., & Cygan, R. T. (in press). Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular Simulation. Clays and Clay Minerals, 63(3), https://doi.org/10.1346/ccmn.2015.0630303
New donor–acceptor conjugates based on a trifluorenylporphyrin linked to a redox–switchable ruthenium unit (2015)
Journal Article
Merhi, A., Zhang, X., Yao, D., Drouet, S., Mongin, O., Paul, F., …Paul-Roth, C. (2015). New donor–acceptor conjugates based on a trifluorenylporphyrin linked to a redox–switchable ruthenium unit. Dalton Transactions, 44(20), 9470-9485. https://doi.org/10.1039/c5dt00348bReactions of the 16-electron ruthenium complex [Ru(dppe)2Cl][PF6] with metal-free and zinc ethynylphenyltrifluorenylporphyrins 1 and 2 respectively, gave the new dyads 3 and 4 with ethynylruthenium group as a potential electron donor and the porphyri... Read More about New donor–acceptor conjugates based on a trifluorenylporphyrin linked to a redox–switchable ruthenium unit.