Volume 13; Issue 48

Physical Chemistry Chemical Physics

Volume 13; Issue 48

1

Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells

Liu, Tao, Cheung, David L., Troisi, Alessandro

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.23 MB

english, 2011

2

The unusual importance of activity coefficients for micelle solutions illustrated by an osmometry study of aqueous sodium decanoate and aqueous sodium decanoate + sodium chloride solutions

Sharma, Poonam, MacNeil, Jennifer A., Bowles, Justine, Leaist, Derek G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

3

Size-dependent growth of polymorphs in nanopores and Ostwald's step rule of stages

Rengarajan, G. T., Enke, D., Steinhart, M., Beiner, M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

4

Scanning electrochemical microscopy in the 21st century. Update 1: five years after

Mirkin, Michael V., Nogala, Wojciech, Velmurugan, Jeyavel, Wang, Yixian

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.92 MB

english, 2011

5

Fluorescence properties of organic dyes: quantum chemical studies on the green/blue neutral and protonated DMA-DPH emitters in polymer matrices

Kerkines, Ioannis S. K., Petsalakis, Ioannis D., Argitis, Panagiotis, Theodorakopoulos, Giannoula

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.93 MB

english, 2011

6

Crossdisciplinary fundamental research—the seed for scientific advance and technological innovation

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

7

Back matter

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 5.13 MB

english, 2011

8

Electrochemical charge transfer mediated by metal nanoparticles and quantum dots

Kissling, Gabriela P., Miles, David O., Fermín, David J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.70 MB

english, 2011

9

Significant changes of the charge distribution at the surface of an ionic liquid due to the presence of small amounts of water

Ridings, Christiaan, Lockett, Vera, Andersson, Gunther

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

10

Nanoconfinement effects in energy storage materials

Fichtner, Maximilian

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

11

Physicochemical properties of imidazolium-derived ionic liquids with different C-2 substitutions

Liao, Chen, Shao, Nan, Han, Kee Sung, Sun, Xiao-Guang, Jiang, De-En, Hagaman, Edward W., Dai, Sheng

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

12

The role of the organic layer functionalization in the formation of silicon/organic layer/metal junctions with coinage metals

Juarez, María F., Soria, Federico A., Patrito, Eduardo M., Paredes-Olivera, Patricia

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 5.47 MB

english, 2011

13

Oxygen reduction kinetics on graphite cathodes in sediment microbial fuel cells

Renslow, Ryan, Donovan, Conrad, Shim, Matthew, Babauta, Jerome, Nannapaneni, Srilekha, Schenk, James, Beyenal, Haluk

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

14

Fe–N-modified multi-walled carbon nanotubes for oxygen reduction reaction in acid

Byon, Hye Ryung, Suntivich, Jin, Crumlin, Ethan J., Shao-Horn, Yang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.90 MB

english, 2011

15

Molecular motion and ion diffusion in choline chloride based deep eutectic solvents studied by 1H pulsed field gradient NMR spectroscopy

D'Agostino, Carmine, Harris, Robert C., Abbott, Andrew P., Gladden, Lynn F., Mantle, Mick D.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.37 MB

english, 2011

16

Scaffolding of an antimicrobial peptide (KSL) by a scale-down coarse-grained approach

Hissam, R. S., Farmer, B. L., Pandey, R. B.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

17

Facet-dependent lithium intercalation into Si crystals: Si(100) vs. Si(111)

Jung, Sung Chul, Han, Young-Kyu

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.88 MB

english, 2011

18

Visible-light photocurrent response of TiO2–polyheptazine hybrids: evidence for interfacial charge-transfer absorption

Bledowski, Michal, Wang, Lidong, Ramakrishnan, Ayyappan, Khavryuchenko, Oleksiy V., Khavryuchenko, Volodymyr D., Ricci, P. Carlo, Strunk, Jennifer, Cremer, Till, Kolbeck, Claudia, Beranek, Radim

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.85 MB

english, 2011

19

Investigation on the dynamics of electron transport and recombination in TiO2 nanotube/nanoparticle composite electrodes for dye-sensitized solar cells

Mohammadpour, Raheleh, Iraji zad, Azam, Hagfeldt, Anders, Boschloo, Gerrit

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

20

pH-dependent bending in and out of purple membranes comprising BR-D85T

Baumann, R.-P., Eussner, J., Hampp, N.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.64 MB

english, 2011

21

One-pot synthesis of reduced graphene oxide–cadmium sulfide nanocomposite and its photocatalytic hydrogen production

Zeng, Peng, Zhang, Qinggang, Peng, Tianyou, Zhang, Xiaohu

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.48 MB

english, 2011

22

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

Dickson, Callum J., Gee, Antony D., Bennacef, Idriss, Gould, Ian R., Rosso, Lula

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

23

Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures

Monti, Susanna, Cicogna, Francesca, Passaglia, Elisa, Prampolini, Giacomo, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.03 MB

english, 2011

24

Ultrafast electron–phonon coupling in hollow gold nanospheres

Dowgiallo, Anne-Marie, Knappenberger, Kenneth L.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1009 KB

english, 2011

25

On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

Franke, Robert, Hannebauer, Bernd

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 846 KB

english, 2011

26

Cobalt–phosphate complexes catalyze the photoelectrochemical water oxidation of BiVO4 electrodes

Jeon, Tae Hwa, Choi, Wonyong, Park, Hyunwong

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.50 MB

english, 2011

27

Electrochemical performance of annealed cobalt–benzotriazole/CNTs catalysts towards the oxygen reduction reaction

Morozan, Adina, Jégou, Pascale, Jousselme, Bruno, Palacin, Serge

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.22 MB

english, 2011

28

Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers

Puzzarini, Cristina

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 504 KB

english, 2011

29

Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

Kim, Ki Chul, Kulkarni, Anant D., Johnson, J. Karl, Sholl, David S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.45 MB

english, 2011

30

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 718 KB

english, 2011

31

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

File:

PDF, 708 KB

2011

32

Tunable electrical and magnetic properties of half-metallic ZnxFe3−xO4 from first principles

Cheng, Y. H., Li, L. Y., Wang, W. H., Liu, Hui, Ren, S. W., Cui, X. Y., Zheng, R. K.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.79 MB

english, 2011

33

Electron transfer processes in potassium collisions with 5-fluorouracil and 5-chlorouracil

Ferreira da Silva, F., Almeida, D., Antunes, R., Martins, G., Nunes, Y., Eden, S., Garcia, G., Limão-Vieira, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.91 MB

english, 2011

34

Scanning near-field IR microscopy of proteins in lipid bilayers

Ballout, Fouad, Krassen, Henning, Kopf, Ilona, Ataka, Kenichi, Bründermann, Erik, Heberle, Joachim, Havenith, Martina

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.65 MB

english, 2011

35

Dipolar origin of water etching of amino acid surfaces

Segura, J. J., Verdaguer, A., Sacha, G. M., Fraxedas, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 5.01 MB

english, 2011

36

The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations

Xia, Fei, Rudack, Till, Kötting, Carsten, Schlitter, Jürgen, Gerwert, Klaus

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

37

A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates in vacuo

Longhi, Giovanna, Abbate, Sergio, Ceraulo, Leopoldo, Ceselli, Alberto, Fornili, Sandro L., Turco Liveri, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.10 MB

english, 2011

38

Interelectron magnetic coupling in electrides with one-dimensional cavity-channel geometry

Ryabinkin, Ilya G., Staroverov, Viktor N.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 806 KB

english, 2011

39

Adsorption of cobalt ferrite nanoparticles within layer-by-layer films: a kinetic study carried out using quartz crystal microbalance

Alcantara, Gustavo B., Paterno, Leonardo G., Afonso, André S., Faria, Ronaldo C., Pereira-da-Silva, Marcelo A., Morais, Paulo C., Soler, Maria A. G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.83 MB

english, 2011

40

Distinct Young's modulus of nanostructured materials in comparison with nanocrystals

Zhu, Y. F., Zheng, W. T., Jiang, Q.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

41

What does an ionic liquid surface really look like? Unprecedented details from molecular simulations

Hantal, György, Cordeiro, M. Natália D. S., Jorge, Miguel

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.74 MB

english, 2011

42

A survey of the potential energy surface for the (benzene)13 cluster

Chakrabarti, Dwaipayan, Totton, Tim S., Kraft, Markus, Wales, David J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 7.96 MB

english, 2011

43

On the mechanisms of ionic conductivity in BaLiF3: a molecular dynamics study

Zahn, Dirk, Herrmann, Sven, Heitjans, Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.34 MB

english, 2011

44

Conceptual design and analysis of ITM oxy-combustion power cycles

Mancini, N. D., Mitsos, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.56 MB

english, 2011

45

Thermal dissociation of ethylene glycol vinyl ether

Yang, Xueliang, Kiefer, John H., Tranter, Robert S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

46

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 9.47 MB

english, 2011

47

Structure, stability and spectral signatures of monoprotic carborane acid–water clusters (CBWn, where n = 1–6)

Prakash, Muthuramalingam, Subramanian, Venkatesan

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.18 MB

english, 2011

48

Why and how do systems react in thermally fluctuating environments?

Kawai, Shinnosuke, Komatsuzaki, Tamiki

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

49

Electronic conductivity of Ce0.9Gd0.1O1.95−δ and Ce0.8Pr0.2O2−δ: Hebb–Wagner polarisation in the case of redox active dopants and interference

Chatzichristodoulou, C., Hendriksen, P. V.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

50

Redox switching and oxygen evolution at oxidized metal and metal oxide electrodes: iron in base

Lyons, Michael E. G., Doyle, Richard L., Brandon, Michael P.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

51

First-principles study of electronic and magnetic properties of transition metal adsorbed h-BNC2 sheets

Srivastava, Pooja, Deshpande, Mrinalini, Sen, Prasenjit

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.03 MB

english, 2011

52

Toluene and benzyl decomposition mechanisms: elementary reactions and kinetic simulations

Derudi, Marco, Polino, Daniela, Cavallotti, Carlo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.17 MB

english, 2011

53

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

File:

PDF, 765 KB

2011

54

Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory

Utecht, Manuel, Klamroth, Tillmann, Saalfrank, Peter

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

55

Determination of gas phase protein ion densities via ion mobility analysis with charge reduction

Maißer, Anne, Premnath, Vinay, Ghosh, Abhimanyu, Nguyen, Tuan Anh, Attoui, Michel, Hogan, Christopher J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.48 MB

english, 2011

56

Vibrational analysis of excited and ground electronic states of all-trans retinal protonated Schiff-bases

Kraack, Jan Philip, Buckup, Tiago, Motzkus, Marcus

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.67 MB

english, 2011

57

Anisotropic TiO2 nanomaterials in dye-sensitized solar cells

Nair, A. Sreekumaran, Peining, Zhu, Babu, V. Jagadeesh, Shengyuan, Yang, Ramakrishna, Seeram

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 7.67 MB

english, 2011

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