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  • 1. Abbott, Andrew
    et al.
    Addicoat, Matthew
    Aldous, Leigh
    Bhuin, Radha Gobinda
    Borisenko, Natalia
    Lopes, Jose Nuno Canongia
    Clark, Ryan
    Coles, Samuel
    Gomes, Margarida Costa
    Cross, Benjamin
    Everts, Jeffrey
    Firestone, Millicent
    Gardas, Ramesh
    Gras, Matthieu
    Halstead, Simon
    Hardacre, Christopher
    Holbrey, John
    Itoh, Toshiyuki
    Ivanistsev, Vladislav
    Jacquemin, Johan
    Jessop, Philip
    Jones, Robert
    Kirchner, Barbara
    Li, Sichao
    KTH.
    Lynden-Bell, Ruth
    MacFarlane, Doug
    Maier, Florian
    Mezger, Markus
    Padua, Agilio
    Pavel, Octavian D.
    Perkin, Susan
    Purcell, Simon
    Rutland, Mark
    Slattery, John M.
    Suzer, Sefik
    Tamura, Kazuhisa
    Thomas, Morgan L.
    Tiwari, Shraeddha
    Tsuzuki, Seiji
    Uralcan, Betul
    Wallace, William
    Watanabe, Masayoshi
    KTH.
    Wishart, James
    Ionic liquids at interfaces: general discussion2018In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 206, p. 549-586Article in journal (Refereed)
  • 2. Addicoat, Matthew
    et al.
    Atkin, Rob
    Canongia Lopes, José Nuno
    Costa Gomes, Margarida
    Firestone, Millicent
    Gardas, Ramesh
    Halstead, Simon
    Hardacre, Christopher
    Hardwick, Laurence J.
    Holbrey, John
    Hunt, Patricia
    Ivaništšev, Vladislav
    Jacquemin, Johan
    Jones, Robert
    Kirchner, Barbara
    Lynden-Bell, Ruth
    MacFarlane, Doug
    Marlair, Guy
    Medhi, Himani
    Mezger, Markus
    Pádua, Agílio
    Pantenburg, Isabel
    Perkin, Susan
    Reid, Joshua E. S. J.
    Rutland, Mark W.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
    Saha, Satyen
    Shimizu, Karina
    Slattery, John M.
    Swadźba-Kwaśny, Malgorzata
    Tiwari, Shraeddha
    Tsuzuki, Seiji
    Uralcan, Betul
    van den Bruinhorst, Adriaan
    Watanabe, Masayoshi
    Wishart, James
    Structure and dynamics of ionic liquids: general discussion2018In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 206, no 0, p. 291-337Article in journal (Refereed)
  • 3.
    An, Junxue
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Duan, Lele
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    The Ru complexes containing pyridine-dicarboxylate ligand: electronic effect on their catalytic activity toward water oxidation2011In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 155, p. 267-275Article in journal (Refereed)
    Abstract [en]

    Two series of mononuclear ruthenium complexes [Ru(pdc)L-3] (H(2)pdc = 2,6-pyridinedicarboxylic acid; L = 4-methoxypyridine, 1; pyridine, 2; pyrazine, 3) and [Ru(pdc)L-2(dmso)] (dmso = dimethyl sulfoxide; L = 4-methoxypyridine, 4; pyridine, 5) were synthesized and spectroscopically characterized. Their catalytic activity toward water oxidation has been examined using Ce-IV (Ce(NH4)(2)(NO3)(6)) as the chemical oxidant under acidic conditions. Complexes 1, 2 and 3 are capable of catalyzing Ce-IV-driven water oxidation while 4 and 5 are not active. Electronic effects on their catalytic activity were illustrated: electron donating groups increase the catalytic activity.

  • 4. Bazant, Martin
    et al.
    Bennewitz, Roland
    Bocquet, Lydéric
    Brilliantov, Nikolay
    Dey, Ranabir
    Drummond, Carlos
    Dryfe, Robert
    Girault, Hubert
    Hatzell, Kelsey
    Kornev, Konstantin
    Kornyshev, Alexei A.
    Kratochvilova, Irena
    Kucernak, Anthony
    Kulkarni, Mohit
    Kumar, Sunny
    Lee, Alpha
    Lemay, Serge
    Medhi, Himani
    Mount, Andrew
    Mugele, Frieder
    Perkin, Susan
    Rutland, Mark W.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
    Schatz, George
    Schiffrin, David
    Smela, Elisabeth
    Smirnov, Evgeny
    Urbakh, Michael
    Yaroshchuk, Andriy
    Electrotunable wetting, and micro- and nanofluidics: general discussion2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 199, no 0, p. 195-237Article in journal (Refereed)
  • 5. Canton, S. E.
    et al.
    Zhang, X.
    Liu, Y.
    Zhang, J.
    Papai, M.
    Corani, A.
    Smeigh, A. L.
    Smolentsev, G.
    Attenkofer, K.
    Jennings, G.
    Kurtz, C. A.
    Li, F.
    Harlang, T.
    Vithanage, D.
    Chabera, P.
    Bordage, A.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Ott, S.
    Warnmark, K.
    Sundstrom, V.
    Watching the dynamics of electrons and atoms at work in solar energy conversion2015In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 185, p. 51-68Article in journal (Refereed)
    Abstract [en]

    The photochemical reactions performed by transition metal complexes have been proposed as viable routes towards solar energy conversion and storage into other forms that can be conveniently used in our everyday applications. In order to develop efficient materials, it is necessary to identify, characterize and optimize the elementary steps of the entire process on the atomic scale. To this end, we have studied the photoinduced electronic and structural dynamics in two heterobimetallic ruthenium-cobalt dyads, which belong to the large family of donor-bridge-acceptor systems. Using a combination of ultrafast optical and X-ray absorption spectroscopies, we can clock the light-driven electron transfer processes with element and spin sensitivity. In addition, the changes in local structure around the two metal centers are monitored. These experiments show that the nature of the connecting bridge is decisive for controlling the forward and the backward electron transfer rates, a result supported by quantum chemistry calculations. More generally, this work illustrates how ultrafast optical and X-ray

  • 6. Cheng, Minglun
    et al.
    Wang, Mei
    Zhang, Shuai
    Liu, Fengyuan
    Yang, Yong
    Wan, Boshun
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.
    Photocatalytic H-2 production using a hybrid assembly of an [FeFe]-hydrogenase model and CdSe quantum dot linked through a thiolato-functionalized cyclodextrin2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 198, p. 197-209Article in journal (Refereed)
    Abstract [en]

    It is a great challenge to develop iron-based highly-efficient and durable catalytic systems for the hydrogen evolution reaction (HER) by understanding and learning from [FeFe]-hydrogenases. Here we report photocatalytic H-2 production by a hybrid assembly of a sulfonate-functionalized [FeFe]-hydrogenase mimic (1) and CdSe quantum dot (QD), which is denoted as 1/beta-CD-6-S-CdSe (beta-CD-6-SH = 6-mercapto-beta-cyclodextrin). In this assembly, thiolato-functionalized beta-CD acts not only as a stabilizing reagent of CdSe QDs but also as a host compound for the diiron catalyst, so as to confine CdSe QDs to the space near the site of diiron catalyst. In addition, another two reference systems comprising MAA-CdSe QDs (HMAA = mercaptoacetic acid) and 1 in the presence and absence of beta-CD, denoted as 1/beta-CD/MAA-CdSe and 1/MAA-CdSe, were studied for photocatalytic H-2 evolution. The influences of beta-CD and the stabilizing reagent beta-CD-6-S- on the stability of diiron catalyst, the fluorescence lifetime of CdSe QDs, the apparent electron transfer rate, and the photocatalytic H-2-evolving efficiency were explored by comparative studies of the three hybrid systems. The 1/beta-CD-6-SCdSe system displayed a faster apparent rate for electron transfer from CdSe QDs to the diiron catalyst compared to that observed for MAA-CdSe-based systems. The total TON for visible-light driven H-2 evolution by the 1/beta-CD-6-S-CdSe QDs in water at pH 4.5 is about 2370, corresponding to a TOF of 150 h(-1) in the initial 10 h of illumination, which is 2.7- and 6.6-fold more than the amount of H-2 produced from the reference systems 1/beta-CD/MAA-CdSe and 1/MAA-CdSe. Additionally, 1/beta-CD-6-S-CdSe gave 2.4-5.1 fold enhancement in the apparent quantum yield and significantly improved the stability of the system for photocatalytic H-2 evolution.

  • 7. Galkin, Maxim V.
    et al.
    Di Francesco, Davide
    Edlund, Ulrica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Samec, Joseph S. M.
    Sustainable sources need reliable standards2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 202, p. 281-301Article in journal (Refereed)
    Abstract [en]

    This review discusses the challenges within the research area of modern biomass fractionation and valorization. The current pulping industry focuses on pulp production and the resulting cellulose fiber. Hemicellulose and lignin are handled as low value streams for process heat and the regeneration of process chemicals. The paper and pulp industry have therefore developed analytical techniques to evaluate the cellulose fiber, while the other fractions are given a low priority. In a strive to also use the hemicellulose and lignin fractions of lignocellulosic biomass, moving towards a biorefining concept, there are severe shortcomings with the current pulping techniques and also in the analysis of the biomass. Lately, new fractionation techniques have emerged which valorize a larger extent of the lignocellulosic biomass. This progress has disclosed the shortcomings in the analysis of mainly the hemicellulose and lignin structure and properties. To move the research field forward, analytical tools for both the raw material, targeting all the wood components, and the generated fractions, as well as standardized methods for evaluating and reporting yields are desired. At the end of this review, a discourse on how such standardizations can be implemented is given.

  • 8. Gao, Yan
    et al.
    Duan, Lina
    Yu, Ze
    Ding, Xin
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.
    Artificial photosynthesis: photosensitizer/catalyst supramolecular assemblies for light driven water oxidation2014In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 176, p. 225-232Article in journal (Refereed)
    Abstract [en]

    Three new supramolecular assemblies SA1-SA3 with different linkages between the photosensitizer and catalyst have been synthesized for light driven water oxidation. With flexible -CH2-CH2- chains as the linkage, the assembly SA3 displays the best performance for photocatalytic water oxidation compared with the other two assemblies, a turnover number of 34 has been obtained based on the molecular assembly SA3 in a homogeneous system. This type of assembly connected with flexible linkages represents suitable candidates to construct photoanodes for light driven water splitting in dye sensitized photoelectrochemical devices.

  • 9. Geppert, W. D.
    et al.
    Hamberg, M.
    Thomas, R. D.
    Österdahl, Fabian
    KTH, School of Engineering Sciences (SCI), Physics.
    Hellberg, F.
    Zhaunerchyk, V.
    Ehlerding, A.
    Millar, T. J.
    Roberts, H.
    Semaniak, J.
    af Ugglas, M.
    Källberg, A.
    Simonsson, A.
    Kaminska, M.
    Larsson, M.
    Dissociative recombination of protonated methanol2006In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 133, p. 177-190Article in journal (Refereed)
    Abstract [en]

    The branching ratios of the different reaction pathways and the overall rate coefficients of the dissociative recombination reactions of CH3OH2+ and CD3OD2+ have been measured at the CRYRING storage ring located in Stockholm, Sweden. Analysis of the data yielded the result that formation of methanol or deuterated methanol accounted for only 3 and 6% of the total rate in CH3OH2+ and CD3OD2+, respectively. Dissociative recombination of both isotopomeres mainly involves fragmentation of the C - O bond, the major process being the three-body break-up forming CH3, OH and H (CD3, OD and D). The overall cross sections are best fitted by sigma = 1.2 +/- 0.1 x 10(-15) E-1.15 +/- 0.02 cm(2) and sigma = 9.6 +/- 0.9 x 10(-16) E-1.20 +/- 0.02 cm(2) for CH3OH2+ and CD3OD2+, respectively. From these values thermal reaction rate coefficients of k(T) = 8.9 +/- 0.9 x 10(-7) (T/300) (- 0.59 +/- 0.02) cm(3) s(-1) (CH3OH2+) and k( T) = 9.1 +/- 0.9 x 10(-7) (T/ 300) (- 0.63 +/- 0.02) cm(3) s(-1)(CD3OD2+) can be calculated. A non-negligible formation of interstellar methanol by the previously proposed mechanism via radiative association of CH3+ and H2O and subsequent dissociative recombination of the resulting CH3OH2+ ion to yield methanol and hydrogen atoms is therefore very unlikely.

  • 10. Geppert, W D
    et al.
    Thomas, R
    Ehlerding, A
    Semaniak, J
    Österdahl, Fabian
    KTH, Superseded Departments, Physics.
    af Ugglas, M
    Djuric, N
    Paal, A
    Larsson, M
    Extraordinary branching ratios in astrophysically important dissociative recombination reactions2004In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 127, p. 425-437Article in journal (Refereed)
    Abstract [en]

    Branching ratios of the dissociative recombination reactions of the astrophysically relevant ions DCO+, N2H+ and DOCO+ ( as substitute for HOCO+) have been measured using the CRYRING storage ring at the Manne Siegbahn Laboratory at the University of Stockholm, Sweden. For DCO+, the channel leading to D and CO was by far the most important one ( branching ratio 0.88), only small contributions of the CD+O and OD+C product pathways ( branching ratios 0.06 each) were recorded. In the case of N2H+ the surprising result of a break-up of the N-N bond to N and NH ( branching ratio 0.64) was found with the branching ratio of the N-2+H product channel therefore displaying a branching ratio of only 0.36. In the case of DOCO+, the three-body break-up into D+O+CO dominated ( branching ratio 0.68), whereas the contribution of the CO2+H channel was only minute (0.05). The remaining share ( branching ratio 0.27) was taken by the pathway leading to OH+CO. For the dissociative recombination of N2H+ and DOCO+ also absolute reaction cross sections were obtained in the collisional energy range between 0 and 1 eV. From these cross sections it was possible to work out the thermal rate constants, which were found to be k(T) = 1.0 +/- 0.1 x 10(-7) (T/300 K)(-0.51 +/- 0.02) cm(3) s(-1) and k(T) = 1.2 +/- 0.1 x 10(-6) (T/300 K)(-0.64 +/- 0.02) cm(3) s(-1) for N2H+ and DOCO+, respectively.

  • 11.
    Hu, Lan
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Lindbergh, Göran
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Lagergren, Carina
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Electrode kinetics of the NiO porous electrode for oxygen production in the molten carbonate electrolysis cell (MCEC)2015In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 182, p. 493-509Article in journal (Refereed)
    Abstract [en]

    The performance of a molten carbonate electrolysis cell (MCEC) is to a great extent determined by the anode, i.e. the oxygen production reaction at the porous NiO electrode. In this study, stationary polarization curves for the NiO electrode were measured under varying gas compositions and temperatures. The exchange current densities were calculated numerically from the slopes at low overpotential. Positive dependency on the exchange current density was found for the partial pressure of oxygen. When the temperature was increased in the range 600-650 degrees C, the reaction order of oxygen decreased from 0.97 to 0.80. However, there are two different cases for the partial pressure dependency of carbon dioxide within this temperature range: positive values, 0.09-0.30, for the reaction order at lower CO2 concentration, and negative values, -0.26-0.01, with increasing CO2 content. A comparison of theoretically obtained data indicates that the oxygen-producing reaction in MCEC could be reasonably satisfied by the reverse of oxygen reduction by the oxygen mechanism I, an n = 4 electron reaction, assuming a low coverage of oxide ions at high CO2 content and an intermediate coverage for a low CO2 concentration.

  • 12. Ikkala, Olli
    et al.
    Ras, Robin H. A.
    Houbenov, Nikolay
    Ruokolainen, Janne
    Pääkkö, Marjo
    Laine, Janne
    Leskelä, Markku
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Lindström, Tom
    ten Brinke, Gerrit
    Iatrou, Hermis
    Hadjichristidis, Nikos
    Faul, Charl F. J.
    Solid state nanofibers based on self-assemblies: from cleaving from self-assemblies to multilevel hierarchical constructs2009In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 143, p. 95-107Article in journal (Refereed)
  • 13.
    Kimberg, Victor
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Sanchez-Gonzalez, Alvaro
    Mercadier, Laurent
    Weninger, Clemens
    Lutman, Alberto
    Ratner, Daniel
    Coffee, Ryan
    Bucher, Maximilian
    Mucke, Melanie
    Agåker, Marcus
    Såthe, Conny
    Bostedt, Christoph
    Nordgren, Joseph
    Rubensson, Jan Erik
    Rohringer, Nina
    Stimulated X-ray Raman scattering: a critical assessment of the building block of nonlinear X-ray spectroscopy2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498Article in journal (Refereed)
    Abstract [en]

    With the invention of femtosecond X-ray free-electron lasers (XFELs), studies of light-induced chemical reaction dynamics and structural dynamics reach a new era, allowing for time-resolved X-ray diffraction and spectroscopy. To ultimately probe coherent electron and nuclear dynamics on their natural time and length scales, coherent nonlinear X-ray spectroscopy schemes have been proposed. In this contribution, we want to critically assess the experimental realisation of nonlinear X-ray spectroscopy at current-day XFEL sources, by presenting first experimental attempts to demonstrate stimulated resonant X-ray Raman scattering in molecular gas targets.

  • 14. Kumagai, Hiromu
    et al.
    Hammarstrom, Leif
    Whang, Dong Ryeol
    Shinohara, Yuki
    Martinez, Jose
    Karlsson, Joshua
    Summers, Peter
    Windle, Christopher D.
    Kodera, Masanori
    Cogdell, Richard
    Tolod, Kristine Rodulfo
    Apaydin, Dogukan Hazar
    Fujita, Etsuko
    Kibler, Alexander
    Fan, Fengtao
    Gibson, Elizabeth A.
    Usami, Hisanao
    Iwase, Akihide
    Inoue, Haruo
    Kudo, Akihiko
    Gust, Devens
    Domen, Kazunari
    Cassiola, Flavia
    Takagi, Katsuhiko
    Kang, Sang Ook
    Yamakata, Akira
    Li, Can
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Park, Hyunwoong
    Kang, Young Soo
    Li, Rengui
    Di Fonzo, Fabio
    Setoyama, Tohru
    Ishitani, Osamu
    Inorganic assembly catalysts for artificial photosynthesis: general discussion2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 198, p. 481-507Article in journal (Refereed)
  • 15. Li, Hua
    et al.
    Rutland, Mark W.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science. SP Technical Research Institute of Sweden, Sweden.
    Watanabe, Masayoshi
    Atkin, Rob
    Boundary layer friction of solvate ionic liquids as a function of potential2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 199, p. 311-322Article in journal (Refereed)
    Abstract [en]

    Atomic force microscopy (AFM) has been used to investigate the potential dependent boundary layer friction at solvate ionic liquid (SIL)-highly ordered pyrolytic graphite (HOPG) and SIL-Au(111) interfaces. Friction trace and retrace loops of lithium tetraglyme bis(trifluoromethylsulfonyl) amide (Li(G4) TFSI) at HOPG present clearer stick-slip events at negative potentials than at positive potentials, indicating that a Li+ cation layer adsorbed to the HOPG lattice at negative potentials which enhances stick-slip events. The boundary layer friction data for Li(G4) TFSI shows that at HOPG, friction forces at all potentials are low. The TFSI- anion rich boundary layer at positive potentials is more lubricating than the Li+ cation rich boundary layer at negative potentials. These results suggest that boundary layers at all potentials are smooth and energy is predominantly dissipated via stick-slip events. In contrast, friction at Au(111) for Li(G4) TFSI is significantly higher at positive potentials than at negative potentials, which is comparable to that at HOPG at the same potential. The similarity of boundary layer friction at negatively charged HOPG and Au(111) surfaces indicates that the boundary layer compositions are similar and rich in Li+ cations for both surfaces at negative potentials. However, at Au(111), the TFSI- rich boundary layer is less lubricating than the Li+ rich boundary layer, which implies that anion reorientations rather than stick-slip events are the predominant energy dissipation pathways. This is confirmed by the boundary friction of Li(G4) NO3 at Au(111), which shows similar friction to Li(G4) TFSI at negative potentials due to the same cation rich boundary layer composition, but even higher friction at positive potentials, due to higher energy dissipation in the NO3- rich boundary layer.

  • 16. Lofas, H.
    et al.
    Jahn, B. O.
    Warna, J.
    Emanuelsson, R.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden .
    Grigoriev, A.
    Ottosson, H.
    A computational study of potential molecular switches that exploit Baird's rule on excited-state aromaticity and antiaromaticity2014In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 174, p. 105-124Article in journal (Refereed)
    Abstract [en]

    A series of tentative single-molecule conductance switches which could be triggered by light were examined by computational means using density functional theory (DFT) with non-equilibrium Green's functions (NEGF). The switches exploit the reversal in electron counting rules for aromaticity and antiaromaticity upon excitation from the electronic ground state (S-0) to the lowest pi pi* excited singlet and triplet states (S-1 or T-1), as described by Wicket's and Baird's rules, respectively. Four different switches and one antifuse were designed which rely on various photoreactions that either lead from the OFF to the ON states (switches 1, 2 and 4, and antifuse 5) or from the ON to the OFF state (switch 3). The highest and lowest ideal calculated switching ratios are 1175 and 5, respectively, observed for switches 1 and 4. Increased thermal stability of the 1-ON isomer is achieved by benzannulation (switch 1B-OFF/ON). The effects of constrained electrode-electrode distances on activation energies for thermal hydrogen back-transfer from 1-ON to 1-OFF and the relative energies of 1-ON and 1-OFF at constrained geometries were also studied. The switching ratio is strongly distance-dependent as revealed for 1B-ON/OFF where it equals 711 and 148 when the ON and OFF isomers are calculated in electrode gaps with distances confined to either that of the OFF isomer or to that of the ON isomer, respectively.

  • 17. Mealey, Donal
    et al.
    Zeglinski, Jacek
    Khamar, Dikshitkumar
    Rasmuson, Åke C.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Transport Phenomena.
    Influence of solvent on crystal nucleation of risperidone2015In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 179, p. 309-328Article in journal (Refereed)
    Abstract [en]

    Over 2100 induction time experiments were carried out for the medium-sized, antipsychotic drug molecule, risperidone in seven different organic solvents. To reach the same induction time the required driving force increases in the order: cumene, toluene, acetone, ethyl acetate, methanol, propanol, and butanol, which reasonably well correlates to the interfacial energies as determined within classical nucleation theory. FTIR spectroscopy has been used to investigate any shifts in the spectra and to estimate the interaction of solute and solvent at the corresponding site. The solution condition has also been investigated by Density Functional Theory (DFT) calculations over (1 : 1) solvent-solute binding interactions at 8 different sites on the risperidone molecule. The DFT computational results agree with the spectroscopic data suggesting that these methods do capture the binding strength of solvent molecules to the risperidone molecule. The difficulty of nucleation correlates reasonably to the DFT computations and the spectroscopic measurements. The results of the different measurements suggest that the stronger the solvent binds to the risperidone molecule in solution, the slower the nucleation becomes.

  • 18. Milne, Chris J.
    et al.
    Weber, Peter M.
    Kowalewski, Markus
    Marangos, Jon P.
    Johnson, Allan S.
    Forbes, Ruaridh
    Worner, Hans Jakob
    Rolles, Daniel
    Townsend, Dave
    Schalk, Oliver
    Mai, Sebastian
    Vacher, Morgane
    Miller, R. J. Dwayne
    Centurion, Martin
    Vibok, Agnes
    Domcke, Wolfgang
    Cireasa, Raluca
    Ueda, Kiyoshi
    Bencivenga, Filippo
    Neumark, Daniel M.
    Stolow, Albert
    Rudenko, Artem
    Kirrander, Adam
    Dowek, Danielle
    Martin, Fernando
    Ivanov, Misha
    Dahlstrom, Jan Marcus
    Dudovich, Nirit
    Mukamel, Shaul
    Sanchez-Gonzalez, Alvaro
    Minitti, Michael P.
    Austin, Dane R.
    Kimberg, Victor
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Masin, Zdenek
    Attosecond processes and X-ray spectroscopy: general discussion2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 194, p. 427-462Article in journal (Refereed)
  • 19. Nogueira, Eugenia
    et al.
    Loureiro, Ana
    Nogueira, Patricia
    Freitas, Jaime
    Almeida, Catarina R.
    Härmark, Johan
    KTH, School of Technology and Health (STH), Basic Science and Biomedicine, Structural Biotechnology. Karolinska Institutet, Sweden.
    Hebert, Hans
    KTH, School of Technology and Health (STH), Basic Science and Biomedicine, Structural Biotechnology. Karolinska Institutet, Sweden.
    Moreira, Alexandra
    Carmo, Alexandre M.
    Preto, Ana
    Gomes, Andreia C.
    Cavaco-Paulo, Artur
    Liposome and protein based stealth nanoparticles2013In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 166, p. 417-429Article in journal (Refereed)
    Abstract [en]

    Liposomes and protein based nanoparticles were tuned with different polymers and glycolipids to improve stealth and thus decrease their clearance by macrophages. Liposomes were coated with polyethylene glycol (PEG) and brain-tissue-derived monosialoganglioside (GM1). Bovine serum albumin (BSA) nanoparticles were produced incorporating a PEGylated surfactant (PEG-surfactant). All obtained nanoparticles were monodisperse, with sizes ranging from 80 to 120 nm, with a zeta-potential close to zero. The presented stealth strategies lead to a decrease of internalization levels by macrophages. These surface modified nanoparticles could be used for production of new drug delivery nanosystems for systemic administration (e.g. intravenous application).

  • 20.
    Rutland, Mark W.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science. RISE Research Institutes of Sweden AB.
    Chemical physics of electroactive materials: concluding remarks2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 199, p. 615-630Article in journal (Refereed)
    Abstract [en]

    It is an honour to be charged with providing the concluding remarks for a Faraday Discussion. As many have remarked before, it is nonetheless a prodigious task, and what follows is necessarily a personal, and probably perverse, view of a watershed event in the Chemical Physics of Electroactive materials. The spirit of the conference was captured in a single sentence during the meeting itself.dagger "It is the nexus between rheology, electrochemistry, colloid science and energy storage". The current scientific climate is increasingly dominated by a limited number of global challenges, and there is thus a tendency for research to resemble a football match played by 6 year olds, where everyone on the field chases the (funding) ball instead of playing to their "discipline". It is thus reassuring to see how the application of rigorous chemical physics is leading to ingenious new solutions for both energy storage and harvesting, via, for example, nanoactuation, electrowetting, ionic materials and nanoplasmonics. In fact, the same language of chemical physics allows seamless transition between applications as diverse as mechano-electric energy generation, active moisture transport and plasmonic shutters - even the origins of life were addressed in the context of electro-autocatalysis!

  • 21. Sekatskii, S. K.
    et al.
    Dukenbayev, K.
    Mensi, Mounir
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Optics and Photonics, OFO. Laboratoire de Physique de la Matière Vivante, Switzerland.
    Mikhaylov, A. G.
    Rostova, E.
    Smirnov, A.
    Suriyamurthy, N.
    Dietler, G.
    Single molecule fluorescence resonance energy transfer scanning near-field optical microscopy: Potentials and challenges2015In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 184, p. 51-69Article in journal (Refereed)
    Abstract [en]

    A few years ago, single molecule Fluorescence Resonance Energy Transfer Scanning Near-Field Optical Microscope (FRET SNOM) images were demonstrated using CdSe semiconductor nanocrystal-dye molecules as donor-acceptor pairs. Corresponding experiments reveal the necessity to exploit much more photostable fluorescent centers for such an imaging technique to become a practically used tool. Here we report the results of our experiments attempting to use nitrogen vacancy (NV) color centers in nanodiamond (ND) crystals, which are claimed to be extremely photostable, for FRET SNOM. All attempts were unsuccessful, and as a plausible explanation we propose the absence (instability) of NV centers lying close enough to the ND border. We also report improvements in SNOM construction that are necessary for single molecule FRET SNOM imaging. In particular, we present the first topographical images of single strand DNA molecules obtained with fiber-based SNOM. The prospects of using rare earth ions in crystals, which are known to be extremely photostable, for single molecule FRET SNOM at room temperature and quantum informatics at liquid helium temperatures, where FRET is a coherent process, are also discussed.

  • 22. Vlasov, S.
    et al.
    Bessarab, Pavel F.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics. St. Petersburg State University, Russian Federation.
    Uzdin, V. M.
    Jónsson, H.
    Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 195, p. 93-109Article in journal (Refereed)
    Abstract [en]

    Transitions between states of a magnetic system can occur by jumps over an energy barrier or by quantum mechanical tunneling through the energy barrier. The rate of such transitions is an important consideration when the stability of magnetic states is assessed for example for nanoscale candidates for data storage devices. The shift in transition mechanism from jumps to tunneling as the temperature is lowered is analyzed and a general expression derived for the crossover temperature. The jump rate is evaluated using a harmonic approximation to transition state theory. First, the minimum energy path for the transition is found with the geodesic nudged elastic band method. The activation energy for the jumps is obtained from the maximum along the path, a saddle point on the energy surface, and the eigenvalues of the Hessian matrix at that point as well as at the initial state minimum used to estimate the entropic pre-exponential factor. The crossover temperature for quantum mechanical tunneling is evaluated from the second derivatives of the energy with respect to orientation of the spin vector at the saddle point. The resulting expression is applied to test problems where analytical results have previously been derived, namely uniaxial and biaxial spin systems with two-fold anisotropy. The effect of adding four-fold anisotropy on the crossover temperature is demonstrated. Calculations of the jump rate and crossover temperature for tunneling are also made for a molecular magnet containing an Mn4 group. The results are in excellent agreement with previously reported experimental measurements on this system.

  • 23. Wang, Mei
    et al.
    Artero, Vincent
    Hammarstrom, Leif
    Martinez, Jose
    Karlsson, Joshua
    Gust, Devens
    Summers, Peter
    Machan, Charles
    Brueggeller, Peter
    Windle, Christopher D.
    Kageshima, Yosuke
    Cogdell, Richard
    Tolod, Kristine Rodulfo
    Kibler, Alexander
    Apaydin, Dogukan Hazar
    Fujita, Etsuko
    Ehrmaier, Johannes
    Shima, Seigo
    Gibson, Elizabeth
    Karadas, Ferdi
    Harriman, Anthony
    Inoue, Haruo
    Kudo, Akihiko
    Takayama, Tomoaki
    Wasielewski, Michael
    Cassiola, Flavia
    Yagi, Masayuki
    Ishida, Hitoshi
    Franco, Federico
    Kang, Sang Ook
    Nocera, Daniel
    Li, Can
    Di Fonzo, Fabio
    Park, Hyunwoong
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Setoyama, Tohru
    Kang, Young Soo
    Ishitani, Osamu
    Shen, Jian-Ren
    Son, Ho-Jin
    Masaoka, Shigeyuki
    Molecular catalysts for artificial photosynthesis: general discussion2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 198, p. 353-395Article in journal (Refereed)
  • 24.
    Zhang, Biaobiao
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Daniel, Quentin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Cheng, Ming
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Fan, Lizhou
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.
    Temperature dependence of electrocatalytic water oxidation: a triple device model with a photothermal collector and photovoltaic cell coupled to an electrolyzer2017In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 198, p. 169-179Article in journal (Refereed)
    Abstract [en]

    A water oxidation electrocatalyst with high activity is essential for promoting the overall efficiency of an integrated water splitting device. Herein, by investigating the prominent temperature dependence of electrocatalytic water oxidation catalyzed by first row transition metal oxides, we present how to elevate the operating temperature of the electrolyzer as an effective and universal method to improve its electrocatalytic performance. Consequently, a triple device model combining a photothermal collector with a photovoltaic (PV) cell coupled to a water splitting device is proposed to realize the comprehensive and efficient utilization of solar energy: solar heat + PV + electrolyzer.

1 - 24 of 24
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