Volume 13; Issue 38

Physical Chemistry Chemical Physics

Volume 13; Issue 38

1

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

Jacquemin, Denis, Mennucci, Benedetta, Adamo, Carlo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

2

Multiple photosynthetic reaction centres using zinc porphyrinic oligopeptide–fulleropyrrolidine supramolecular complexes

Fukuzumi, Shunichi, Saito, Kenji, Ohkubo, Kei, Troiani, Vincent, Qiu, Hongjin, Gadde, Suresh, D'Souza, Francis, Solladié, Nathalie

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011

3

Spectral and intramolecular charge transfer properties in terminal donor/acceptor-substituted all-trans-α,ω-diphenylpolyenes and α,ω-diphenylpolyynes

Ma, Xiaonan, Yan, Linyin, Wang, Xuefei, Guo, Qianjin, Xia, Andong

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.53 MB

english, 2011

4

Niobium phosphates as new highly selective catalysts for the oxidative dehydrogenation of ethane

Weng, Weihao, Davies, Mathew, Whiting, Gareth, Solsona, Benjamin, Kiely, Christopher J., Carley, Albert F., Taylor, Stuart H.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.51 MB

english, 2011

5

Computational characterization of zeolite porous networks: an automated approach

First, Eric L., Gounaris, Chrysanthos E., Wei, James, Floudas, Christodoulos A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 5.40 MB

english, 2011

6

A multifaceted approach to hydrogen storage

Churchard, Andrew J., Banach, Ewa, Borgschulte, Andreas, Caputo, Riccarda, Chen, Jian-Cheng, Clary, David, Fijalkowski, Karol J., Geerlings, Hans, Genova, Radostina V., Grochala, Wojciech

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.21 MB

english, 2011

7

Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?

Kaupp, Martin, Renz, Manuel, Parthey, Matthias, Stolte, Matthias, Würthner, Frank, Lambert, Christoph

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.56 MB

english, 2011

8

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

Ferrer, Francisco José Avila, Improta, Roberto, Santoro, Fabrizio, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.73 MB

english, 2011

9

Probing molecular kinetics with Markov models: metastable states, transition pathways and spectroscopic observables

Prinz, Jan-Hendrik, Keller, Bettina, Noé, Frank

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.13 MB

english, 2011

10

Effect of the aliphatic chain length on electrical double layer formation at the liquid/vacuum interface in the [Cnmim][BF4] ionic liquid series

Ridings, Christiaan, Lockett, Vera, Andersson, Gunther

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

11

Lipid binding interactions of antimicrobial plant seed defence proteins: puroindoline-a and β-purothionin

Clifton, Luke A., Sanders, Michael R., Hughes, Arwel V., Neylon, Cameron, Frazier, Richard A., Green, Rebecca J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.51 MB

english, 2011

12

A recyclable bifunctional acid–base organocatalyst with ionic liquid character. The role of site separation and spatial configuration on different condensation reactions

Corma, Avelino, Boronat, Mercedes, Climent, María José, Iborra, Sara, Montón, Raquel, Sabater, María J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

13

X-Ray absorption, photoemission spectroscopy, and Raman scattering analysis of amorphous tantalum oxide with a large extent of oxygen nonstoichiometry

Tsuchiya, Takashi, Imai, Hideto, Miyoshi, Shogo, Glans, Per-Anders, Guo, Jinghua, Yamaguchi, Shu

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

14

Ionic liquid induced spontaneous symmetry breaking: emergence of predominant handedness during the self-assembly of tetrakis(4-sulfonatophenyl)porphyrin (TPPS) with achiral ionic liquid

Zhang, Li, Tian, Ye, Liu, Minghua

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.24 MB

english, 2011

15

Pressure enhancement in carbon nanopores: a major confinement effect

Long, Yun, Palmer, Jeremy C., Coasne, Benoit, Śliwinska-Bartkowiak, Małgorzata, Gubbins, Keith E.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

16

Supercapacitors based on self-assembled graphene organogel

Sun, Yiqing, Wu, Qiong, Shi, Gaoquan

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

17

Formation of Al2H7− anions — indirect evidence of volatile AlH3 on sodium alanate using solid-state NMR spectroscopy

Felderhoff, Michael, Zibrowius, Bodo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 871 KB

english, 2011

18

Diffusion models of protein folding

Best, Robert B., Hummer, Gerhard

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.22 MB

english, 2011

19

Coarse-grained force field: general folding theory

Liwo, Adam, He, Yi, Scheraga, Harold A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.98 MB

english, 2011

20

Stabilization of chiral molecules by decoherence and environment interactions in the gas phase

Gonzalo, Isabel, Bargueño, Pedro

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 730 KB

english, 2011

21

Edge reconstruction effect in pristine and H-passivated zigzag silicon carbide nanoribbons

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.92 MB

english, 2011

22

Intra- and inter-monomeric transfers in the light harvesting LHCII complex: the Redfield–Förster picture

Novoderezhkin, Vladimir, Marin, Alessandro, van Grondelle, Rienk

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.36 MB

english, 2011

23

A protic ionic liquid attenuates the deleterious actions of urea on α-chymotrypsin

Attri, Pankaj, Venkatesu, Pannuru, Kumar, Anil, Byrne, Nolene

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.49 MB

english, 2011

24

Electrogenerated chemiluminescence of triazole-modified deoxycytidine analogues in N,N-dimethylformamide

Swanick, Kalen N., Dodd, David W., Price, Jacquelyn T., Brazeau, Allison L., Jones, Nathan D., Hudson, Robert H. E., Ding, Zhifeng

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

25

Electronic structure in real time: mapping valence electron rearrangements during chemical reactions

Wernet, Philippe

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.05 MB

english, 2011

26

Pillared graphene as a gas separation membrane

Wesołowski, Radosław P., Terzyk, Artur P.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.82 MB

english, 2011

27

Mechanism of freezing of water in contact with mesoporous silicas MCM-41, SBA-15 and SBA-16: role of boundary water of pore outlets in freezing

Kittaka, Shigeharu, Ueda, Yuki, Fujisaki, Fumika, Iiyama, Taku, Yamaguchi, Toshio

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.46 MB

english, 2011

28

Pyrene-based organic dyes with thiophene containing π-linkers for dye-sensitized solar cells: optical, electrochemical and theoretical investigations

Baheti, Abhishek, Lee, Chuan-Pei, Thomas, K. R. Justin, Ho, Kuo-Chuan

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.17 MB

english, 2011

29

Protonation/deprotonation effects on the stability of the Trp-cage miniprotein

Jimenez-Cruz, Camilo A., Makhatadze, George I., Garcia, Angel E.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.00 MB

english, 2011

30

Kinetics of electron recombination of dye-sensitized solar cells based on TiO2 nanorod arrays sensitized with different dyes

Wang, Hongxia, Liu, Meinan, Zhang, Min, Wang, Peng, Miura, Hidetoshi, Cheng, Yan, Bell, John

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.24 MB

english, 2011

31

Prediction of gas solubilities in ionic liquids

Oliferenko, Alexander A., Oliferenko, Polina V., Seddon, Kenneth R., Torrecilla, José S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.01 MB

english, 2011

32

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

Piotrowski, Maurício J., Piquini, Paulo, Cândido, Ladir, Da Silva, Juarez L. F.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

33

Generation of clean iron nanocrystals on an ultra-thin SiOx film on Si(001)

Walz, Marie-Madeleine, Vollnhals, Florian, Schirmer, Michael, Steinrück, Hans-Peter, Marbach, Hubertus

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

34

Radiative efficiencies for fluorinated esters: indirect global warming potentials of hydrofluoroethers

Bravo, Iván, Díaz-de-Mera, Yolanda, Aranda, Alfonso, Moreno, Elena, Nutt, David R., Marston, George

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

35

Time-dependent intermolecular interaction during protein reactions

Terazima, Masahide

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.44 MB

english, 2011

36

Tracking thermally-activated transformations in a nanostructured metal/oxide/metal system

Cavaliere, Emanuele, Artiglia, Luca, Barcaro, Giovanni, Rizzi, Gian Andrea, Bondino, Federica, Fortunelli, Alessandro, Gavioli, Luca, Granozzi, Gaetano

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.84 MB

english, 2011

37

Integrated prediction of protein folding and unfolding rates from only size and structural class

De Sancho, David, Muñoz, Victor

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.11 MB

english, 2011

38

Electronic structure of aqueous borohydride: a potential hydrogen storage medium

Duffin, Andrew M., England, Alice H., Schwartz, Craig P., Uejio, Janel S., Dallinger, Gregory C., Shih, Orion, Prendergast, David, Saykally, Richard J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.27 MB

english, 2011

39

On the magnetic channels in polymer membranes

Borys, Przemyslaw, Pawelek, Krzysztof, Grzywna, Zbigniew J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

40

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

File:

PDF, 691 KB

2011

41

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

Garrido, Nuno M., Jorge, Miguel, Queimada, António J., Gomes, José R. B., Economou, Ioannis G., Macedo, Eugénia A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

42

Differential diffusion effects on buoyancy-driven instabilities of acid–base fronts: the case of a color indicator

Kuster, S., Riolfo, L. A., Zalts, A., El Hasi, C., Almarcha, C., Trevelyan, P. M. J., De Wit, A., D'Onofrio, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.15 MB

english, 2011

43

Metallization of solid hydrogen: the challenge and possible solutions

Klug, Dennis D., Yao, Yansun

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 6.69 MB

english, 2011

44

Back matter

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

45

Why not consider a spherical protein? Implications of backbone hydrogen bonding for protein structure and function

Brylinski, Michal, Gao, Mu, Skolnick, Jeffrey

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.21 MB

english, 2011

46

Hemin interaction with bare and 4,4′-thio-bis-benzene-thiolate covered n-GaAs (110) electrodes

Preda, Loredana, Negrila, Catalin, Lazarescu, Mihail F., Anastasescu, Mihai, Dobrescu, Gianina, Santos, Elizabeth, Lazarescu, Valentina

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.97 MB

english, 2011

47

Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations

Neumann, Karsten, Verhoefen, Mirka-Kristin, Mewes, Jan-Michael, Dreuw, Andreas, Wachtveitl, Josef

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.08 MB

english, 2011

48

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

File:

PDF, 1.33 MB

2011

49

Rydberg atom mediated polar molecule interactions: a tool for molecular-state conditional quantum gates and individual addressability

Kuznetsova, Elena, Rittenhouse, Seth T., Sadeghpour, H. R., Yelin, Susanne F.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.64 MB

english, 2011

50

Dynamic electro-chemo-mechanical analysis during cyclic voltammetry

Smetanin, Maxim, Deng, Qibo, Weissmüller, Jörg

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.44 MB

english, 2011

51

Side chain flexibility and protonation states of sulfur atom containing amino acids

Hernández, Belén, Pflüger, Fernando, Adenier, Alain, Kruglik, Sergei G., Ghomi, Mahmoud

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.67 MB

english, 2011

52

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 5.59 MB

english, 2011

53

Electro-oxidation of hydrazine at gold nanoparticle functionalised single walled carbon nanotube network ultramicroelectrodes

Dudin, Petr V., Unwin, Patrick R., Macpherson, Julie V.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

54

Estimation of protein folding free energy barriers from calorimetric data by multi-model Bayesian analysis

Naganathan, Athi N., Perez-Jimenez, Raul, Muñoz, Victor, Sanchez-Ruiz, Jose M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

55

Slow photoelectron velocity-map imaging spectroscopy of the phenoxide and thiophenoxide anions

Kim, Jongjin B., Yacovitch, Tara I., Hock, Christian, Neumark, Daniel M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 784 KB

english, 2011

56

A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range

Four, Mickaël, Riehl, Didier, Mongin, Olivier, Blanchard-Desce, Mireille, Lawson-Daku, Latévi Max, Moreau, Juliette, Chauvin, Jérôme, Delaire, Jacques A., Lemercier, Gilles

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

57

Photoinduced hole trapping in single semiconductor quantum dots at specific sites at silicon oxide interfaces

Krasselt, Cornelius, Schuster, Jörg, von Borczyskowski, Christian

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.44 MB

english, 2011

58

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

59

Synthesis and dissipative particle dynamics simulation of cross-linkable fluorinated diblock copolymers: self-assembly aggregation behavior in different solvents

Lin, Shu-le, Wen, Xiu-fang, Cai, Zhi-qi, Pi, Pi-hui, Zheng, Da-feng, Cheng, Jiang, Zhang, Li-juan, Qian, Yu, Yang, Zhuo-ru

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.57 MB

english, 2011

60

Surface versus volume effects in luminescent ceria nanocrystals synthesized by an oil-in-water microemulsion method

Tiseanu, Carmen, Parvulescu, Vasile I., Boutonnet, Magali, Cojocaru, Bogdan, Primus, Philipp A., Teodorescu, Cristian M., Solans, Conchita, Dominguez, Margarita Sanchez

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.54 MB

english, 2011