Volume 13; Issue 17

Physical Chemistry Chemical Physics

Volume 13; Issue 17

1

Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M = Li, Na) metal amidoboranes as predicted from first principles

Shevlin, S. A., Kerkeni, B., Guo, Z. X.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.35 MB

english, 2011

2

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

Mamatkulov, M., Filhol, J.-S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

3

Photochromic ordered mesoporous hybrid materials based on covalently grafted polyoxometalates

Luo, Xiujuan, Yang, Chun

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

4

A new approach to nucleation of cavitation bubbles at chemically modified surfaces

Belova, Valentina, Shchukin, Dmitry G., Gorin, Dmitry A., Kopyshev, Alexey, Möhwald, Helmuth

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.99 MB

english, 2011

5

10.1039/C0CP01717E

Journal:

Physical Chemistry Chemical Physics

Language:

english

File:

PDF, 2.49 MB

english

6

DMF-exfoliated graphene for electrochemical NADH detection

Keeley, Gareth P., O'Neill, Arlene, Holzinger, Michael, Cosnier, Serge, Coleman, Jonathan N., Duesberg, Georg S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 814 KB

english, 2011

7

A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase

Wang, Po-hung, Best, Robert B., Blumberger, Jochen

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.58 MB

english, 2011

8

Cyclodextrin-based systems for photoinduced hydrogen evolution

Mourtzis, Nikos, Carballada, Pablo Contreras, Felici, Marco, Nolte, Roeland J. M., Williams, René M., de Cola, Luisa, Feiters, Martin C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

9

First principles study of photostability within hydrogen-bonded amino acids

Marazzi, Marco, Sancho, Unai, Castaño, Obis, Frutos, Luis Manuel

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.28 MB

english, 2011

10

Joint photoelectron and theoretical study of (RhmCon)− (m = 1–5, n = 1–2) cluster anions and their neutral counterparts

Wang, Haopeng, Ko, Yeon Jae, García, Lius G., Sen, Prasenjit, Beltrán, Marcela R., Bowen, Kit H.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

11

Insights on the mechanism of proton transfer reactions in amino acids

Duarte, Fernanda, Vöhringer-Martinez, Esteban, Toro-Labbé, Alejandro

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.06 MB

english, 2011

12

Effects of varying water adsorption on a Cu3(BTC)2 metal–organic framework (MOF) as studied by 1H and 13C solid-state NMR spectroscopy

Gul-E-Noor, Farhana, Jee, Bettina, Pöppl, Andreas, Hartmann, Martin, Himsl, Dieter, Bertmer, Marko

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 807 KB

english, 2011

13

Ethanol photo-oxidation on a rutile TiO2(110) single crystal surface

Nadeem, A. M., Muir, J. M. R., Connelly, K. A., Adamson, B. T., Metson, B. J., Idriss, H.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

14

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

Chaban, Vitaly V., Voroshylova, Iuliia V., Kalugin, Oleg N.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

15

The dynamic behavior of a liquid ethanol–water mixture: a perspective from quantum chemical topology

Mejía, Sol M., Mills, Matthew J. L., Shaik, Majeed S., Mondragon, Fanor, Popelier, Paul L. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.09 MB

english, 2011

16

Sandwich-type functionalized graphene sheet-sulfur nanocomposite for rechargeable lithium batteries

Cao, Yuliang, Li, Xiaolin, Aksay, Ilhan A., Lemmon, John, Nie, Zimin, Yang, Zhenguo, Liu, Jun

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.90 MB

english, 2011

17

Methanol in its own gravy. A PCM study for simulation of vibrational spectra

Billes, Ferenc, Mohammed-Ziegler, Ildikó, Mikosch, Hans

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

18

Computational calculations of pKa values of imidazole in Cu(ii) complexes of biological relevance

Alí-Torres, Jorge, Rodríguez-Santiago, Luis, Sodupe, Mariona

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

19

Corrosion of Ni in 1-butyl-1-methyl-pyrrolidinium bis (trifluoromethylsulfonyl) amide room-temperature ionic liquid: an in situ X-ray imaging and spectromicroscopy study

Bozzini, Benedetto, Gianoncelli, Alessandra, Kaulich, Burkhard, Kiskinova, Maya, Mele, Claudio, Prasciolu, Mauro

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

20

Crystal structure and dynamics of Mg(ND3)6Cl2

Sørby, Magnus H., Løvvik, Ole Martin, Tsubota, Masami, Ichikawa, Takayuki, Kojima, Yoshitsugu, Hauback, Bjørn C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

21

Adsorption of thymine and uracil on 1 : 1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water

Michalkova, A., Robinson, T. L., Leszczynski, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.73 MB

english, 2011

22

COSMO-RS analysis on mixing properties obtained for the systems 1-butyl-X-methylpyridinium tetrafluoroborate [X = 2,3,4] and 1,ω-dibromoalkanes [ω = 1–6]

Navas, Ana, Ortega, Juan, Palomar, José, Díaz, Carlos, Vreekamp, Remko

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.04 MB

english, 2011

23

Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT

Parker, Stewart F., Bennington, Stephen M., Taylor, Jon W., Herman, Henryk, Silverwood, Ian, Albers, Peter, Refson, Keith

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.40 MB

english, 2011

24

Overcoming excitonic bottleneck in organic solar cells: electronic structure and spectra of novel semiconducting donor–acceptor block copolymers

Guo, Zhenyu, Jenekhe, Samson A., Prezhdo, Oleg V.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

25

Electronic basis of visible region activity in high area Sn-doped rutile TiO2 photocatalysts

Oropeza, Freddy E., Davies, Bethan, Palgrave, Robert G., Egdell, Russell G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.29 MB

english, 2011

26

10.1039/c0cp01470b

Journal:

Physical Chemistry Chemical Physics

Language:

english

File:

PDF, 2.49 MB

english

27

Oxygen adsorption on small PtNi nanoalloys

di Paola, Cono, Baletto, Francesca

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.76 MB

english, 2011

28

Dynamics and state of lipid bilayer-internal water unraveled with solution state 1H dynamic nuclear polarization

Kausik, Ravinath, Han, Songi

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.33 MB

english, 2011

29

Fluorescence studies on phenylene moieties embedded in a framework of periodic mesoporous organosilica

Okada, Tadashi, Yamanaka, Ken-ichi, Hirose, Yoshiharu, Goto, Yasutomo, Tani, Takao, Inagaki, Shinji

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.27 MB

english, 2011

30

Coriolis coupling effects in the dynamics of deep well reactions: application to the H+ + D2 reaction

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.56 MB

english, 2011

31

Ground-state properties of LiH by reptation quantum Monte Carlo methods

Ospadov, Egor, Oblinsky, Daniel G., Rothstein, Stuart M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 775 KB

english, 2011

32

The relationship between redox enzyme activity and electrochemical potential—cellular and mechanistic implications from protein film electrochemistry

Gates, Andrew J., Kemp, Gemma L., To, Chun Yip, Mann, James, Marritt, Sophie J., Mayes, Andrew G., Richardson, David J., Butt, Julea N.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.98 MB

english, 2011

33

Kinetic studies on the temperature dependence of the BrO + BrO reaction using laser flash photolysis

Ferracci, Valerio, Hino, Kaori, Rowley, David M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

34

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 971 KB

english, 2011

35

A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands

Piccinin, Simone, Fabris, Stefano

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.94 MB

english, 2011

36

1st TYC workshop on energy materials

Blumberger, Jochen, Baletto, Francesca, Shluger, Alex

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1004 KB

english, 2011

37

Conformational reduction of DOPA in the gas phase studied by laser desorption supersonic jet laser spectroscopy

Ishiuchi, Shun-ichi, Mitsuda, Haruhiko, Asakawa, Toshiro, Miyazaki, Mitsuhiko, Fujii, Masaaki

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.62 MB

english, 2011

38

Crown ethers at the aqueous solution–air interface. Part 2. Electrolyte effects, ethylene oxide hydration and temperature behaviour

Niga, Petru, Johnson, C. Magnus, Frey, Jeremy G., Rutland, Mark W.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.80 MB

english, 2011

39

1H and 19F ultra-fast MAS double-quantum single-quantum NMR correlation experiments using three-spin terms of the dipolar homonuclear Hamiltonian

Deschamps, Michaël, Fayon, Franck, Cadars, Sylvian, Rollet, Anne-Laure, Massiot, Dominique

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

40

The 1.28 μm transparency window of methane (7541–7919 cm−1): empirical line lists and temperature dependence (80 K–300 K)

Mondelain, D., Kassi, S., Wang, L., Campargue, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.50 MB

english, 2011

41

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

42

Kinetic modelling of molecular hydrogen transport in microporous carbon materials

Hankel, Marlies, Zhang, Hong, Nguyen, Thanh X., Bhatia, Suresh K., Gray, Stephen K., Smith, Sean C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.41 MB

english, 2011

43

Confined ultrafast torsional dynamics of Thioflavin-T in a nanocavity

Singh, Prabhat K., Kumbhakar, Manoj, Pal, Haridas, Nath, Sukhendu

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

44

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species

Botschwina, Peter, Oswald, Rainer, Rauhut, Guntram

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 945 KB

english, 2011

45

Contents

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.85 MB

english, 2011

46

Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond

Böckmann, Marcus, Marx, Dominik, Peter, Christine, Site, Luigi Delle, Kremer, Kurt, Doltsinis, Nikos L.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.20 MB

english, 2011

47

Crown ethers at the aqueous solution–air interface: 1. Assignments and surface spectroscopy

Niga, Petru, King, Wendy, Hedberg, Jonas, Johnson, C. Magnus, Frey, Jeremy G., Rutland, Mark W.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

48

Changes in the morphology of interstellar ice analogues after hydrogen atom exposure

Accolla, Mario, Congiu, Emanuele, Dulieu, François, Manicò, Giulio, Chaabouni, Henda, Matar, Elie, Mokrane, Hakima, Lemaire, Jean Louis, Pirronello, Valerio

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 937 KB

english, 2011

49

The structure of furan reaction products on Pd(111)

Bradley, M. K., Duncan, D.A., Robinson, J., Woodruff, D. P.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.69 MB

english, 2011

50

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

51

Crystallographic controls on uranyl binding at the quartz/water interface

Boily, Jean-François, Rosso, Kevin M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011