Volume 13; Issue 15

Physical Chemistry Chemical Physics

Volume 13; Issue 15

1

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

Puzzarini, Cristina, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

2

Modeling and characterization of extremely thin absorber (eta) solar cells based on ZnO nanowires

Mora-Seró, Iván, Giménez, Sixto, Fabregat-Santiago, Francisco, Azaceta, Eneko, Tena-Zaera, Ramón, Bisquert, Juan

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.11 MB

english, 2011

3

Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

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

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.64 MB

english, 2011

4

Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study

Bazsó, Gábor, Tarczay, György, Fogarasi, Géza, Szalay, Péter G.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

5

First principles study of oxygen adsorption and dissociation on the Pd/Au surface alloys

Wang, Tongyu, Li, Baihai, Yang, Jianhui, Chen, Hong, Chen, Liang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.78 MB

english, 2011

6

The C–Cl⋯π interactions inside supramolecular nanotubes of hexaethynylhexamethoxy[6]pericyclyne

Shishkin, Oleg V., Zubatyuk, Roman I., Dyakonenko, Viktoriya V., Lepetit, Christine, Chauvin, Remi

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.08 MB

english, 2011

7

On the nature of gallium species in gallium-modified mordenite and MFI zeolites. A comparative DRIFT study of carbon monoxide adsorption and hydrogen dissociation

Serykh, Alexander I., Kolesnikov, Stanislav P.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 941 KB

english, 2011

8

Reply to the ‘Comment on “Multiconfigurational perturbation theory can predict a false ground state”’ by J. Soto, F. Avila, J. C. Otero and J. F. Arenas, Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01917H

Camacho, Cristopher, Cimiraglia, Renzo, Witek, Henryk A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 194 KB

english, 2011

9

Fuel-specific influences on the composition of reaction intermediates in premixed flames of three C5H10O2 ester isomers

Yang, Bin, Westbrook, Charles K., Cool, Terrill A., Hansen, Nils, Kohse-Höinghaus, Katharina

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.60 MB

english, 2011

10

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Mo, Yirong, Bao, Peng, Gao, Jiali

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.99 MB

english, 2011

11

An in situ STM/AFM and impedance spectroscopy study of the extremely pure 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate/Au(111) interface: potential dependent solvation layers and the herringbone reconstruction

Atkin, Rob, Borisenko, Natalia, Drüschler, Marcel, El Abedin, Sherif Zein, Endres, Frank, Hayes, Robert, Huber, Benedikt, Roling, Bernhard

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.39 MB

english, 2011

12

Rhodamine 6G and 800 J-heteroaggregates with enhanced acceptor luminescence (HEAL) adsorbed in transparent SiO2 GLAD thin films

Sánchez-Valencia, Juan R., Aparicio, Francisco J., Espinós, Juan P., Gonzalez-Elipe, Agustín R., Barranco, Angel

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.84 MB

english, 2011

13

Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds

Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Kitagawa, Masahiro, Takui, Takeji

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.59 MB

english, 2011

14

Self-assembly of mixed Pt and Au nanoparticles on PDDA-functionalized graphene as effective electrocatalysts for formic acid oxidation of fuel cells

Wang, Shuangyin, Wang, Xin, Jiang, San Ping

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

15

Rutile TiO2 nano-branched arrays on FTO for dye-sensitized solar cells

Wang, Hua, Bai, Yusong, Wu, Qiong, Zhou, Wei, Zhang, Hao, Li, Jinghong, Guo, Lin

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

16

On the direct scavenging activity of melatonin towards hydroxyl and a series of peroxyl radicals

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.12 MB

english, 2011

17

Protic equilibria as the key factor of quercetin emission in solution. Relevance to biochemical and analytical studies

Mezzetti, Alberto, Protti, Stefano, Lapouge, Christine, Cornard, Jean-Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

18

Fe3O4 nanoparticle-integrated graphene sheets for high-performance half and full lithium ion cells

Ji, Liwen, Tan, Zhongkui, Kuykendall, Tevye R., Aloni, Shaul, Xun, Shidi, Lin, Eric, Battaglia, Vincent, Zhang, Yuegang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

19

On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support

Florez, Elizabeth, Gomez, Tatiana, Rodriguez, José A., Illas, Francesc

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

20

Structure of host–guest complexes between dibenzo-18-crown-6 and water, ammonia, methanol, and acetylene: Evidence of molecular recognition on the complexation

Kusaka, Ryoji, Kokubu, Satoshi, Inokuchi, Yoshiya, Haino, Takeharu, Ebata, Takayuki

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.33 MB

english, 2011

21

A model for the Heyrovsky reaction as the second step in hydrogen evolution

Santos, E., Hindelang, P., Quaino, P., Schmickler, W.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.23 MB

english, 2011

22

Charge transfer in porphyrin–calixarene complexes: ultrafast kinetics, cyclic voltammetry, and DFT calculations

Kubát, Pavel, Šebera, Jakub, Záliš, Stanislav, Langmaier, Jan, Fuciman, Marcel, Polívka, Tomáš, Lang, Kamil

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

23

Ground and excited state communication within a ruthenium containing benzimidazole metallopolymer

O'Reilly, Emmet J., Dennany, Lynn, Griffith, Darren, Moser, Francois, Keyes, Tia E., Forster, Robert J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.85 MB

english, 2011

24

Stability and growth behavior of transition metal nanoparticles in ionic liquids prepared by thermal evaporation: how stable are they really?

Richter, Kai, Birkner, Alexander, Mudring, Anja-Verena

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.93 MB

english, 2011

25

Preparation and characterization of nano-sized Pt–Ru/C catalysts and their superior catalytic activities for methanol and ethanol oxidation

Şen, Selda, Şen, Fatih, Gökağaç, Gülsün

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.64 MB

english, 2011

26

Solvation studies of a zinc finger protein in hydrated ionic liquids

Haberler, Michael, Schröder, Christian, Steinhauser, Othmar

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.99 MB

english, 2011

27

VUV state-selected photoionization of thermally-desorbed biomolecules by coupling an aerosol source to an imaging photoelectron/photoion coincidence spectrometer: case of the amino acids tryptophan and phenylalanine

Gaie-Levrel, François, Garcia, Gustavo A., Schwell, Martin, Nahon, Laurent

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.07 MB

english, 2011

28

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 678 KB

english, 2011

29

The isomeric effect on the adjacent Si dimer didechlorination of trans and iso-dichloroethylene on Si(100)-2×1

Zhang, Qiuju, Li, Bo, Yuan, Qinghong, Li, Baihai, Liu, Zhifeng, Chen, Liang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.96 MB

english, 2011

30

HCl adsorption on ice at low temperature: a combined X-ray absorption, photoemission and infrared study

Parent, Philippe, Lasne, Jérôme, Marcotte, Guillaume, Laffon, Carine

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.99 MB

english, 2011

31

The role of the πσ* state in intramolecular charge transfer of 4-(dimethylamino)benzonitrile

Fujiwara, Takashige, Zgierski, Marek Z., Lim, Edward C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

32

Solvent-assisted conformational isomerization and the conformationally-pure REMPI spectrum of 3-aminophenol

Sohn, Woon Yong, Kim, Minho, Kim, Sang-Su, Park, Young Dong, Kang, Hyuk

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

33

Molecular elimination of methyl formate in photolysis at 234 nm: roaming vs. transition state-type mechanism

Chao, Meng-Hsuan, Tsai, Po-Yu, Lin, King-Chuen

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

34

Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method

Nishioka, Hirotaka, Ando, Koji

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

35

Evaluation of a quantitative structure–property relationship (QSPR) for predicting mid-visible refractive index of secondary organic aerosol (SOA)

Redmond, Haley, Thompson, Jonathan E.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

36

10.1039/c0cp01816c

Journal:

Physical Chemistry Chemical Physics

Language:

english

File:

PDF, 1.24 MB

english

37

Photophysical properties of izomeric N-chlorobenzyl substituted (E)-2′ (3′-or 4′)-hydroxy-4-stilbazolium chlorides in alcohols

Prukała, Dorota, Prukała, Wiesław, Khmelinskii, Igor, Sikorski, Marek

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.58 MB

english, 2011

38

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 778 KB

english, 2011

39

Multi-beam single-molecule defocused fluorescence imaging reveals local anisotropic nature of polymer thin films

Habuchi, Satoshi, Oba, Tatsuya, Vacha, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.05 MB

english, 2011

40

The Soret effect of mono-, di- and tri-glycols in ethanol

Klein, Michael, Wiegand, Simone

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

41

Competition between covalent and noncovalent bond cleavages in dissociation of phosphopeptide-amine complexes

Laskin, Julia, Yang, Zhibo, Woods, Amina S.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

42

Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid

Bourasseau, Emeric, Maillet, Jean-Bernard

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.25 MB

english, 2011

43

Comment on “Multiconfigurational perturbation theory can predict a false ground state” by C. Camacho, R. Cimiraglia and H. A. Witek, Phys. Chem. Chem. Phys., 2010, 12, 5058

Soto, Juan, Avila, Francisco J., Otero, Juan C., Arenas, Juan F.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 620 KB

english, 2011

44

Why aggregated carbon nanotubes exhibit low quantum efficiency

Lin, Yu-Hsien, Lai, Yao-Cheng, Hsu, Ching-Tung, Hu, Chia-Jung, Hsu, Wen-Kuang

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.12 MB

english, 2011

45

Ionization-loss stimulated Raman spectroscopy for conformational probing of flexible molecules

Mayorkas, Nitzan, Malka, Itamar, Bar, Ilana

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.85 MB

english, 2011

46

Revealing time bunching effect in single-molecule enzyme conformational dynamics

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.06 MB

english, 2011

47

Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts

Zeng, Y. J., Menghini, M., Li, D. Y., Lin, S. S., Ye, Z. Z., Hadermann, J., Moorkens, T., Seo, J. W., Locquet, J.-P., Van Haesendonck, C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.49 MB

english, 2011

48

Infrared photodissociation spectroscopy of H+(H2O)6·Mm (M = Ne, Ar, Kr, Xe, H2, N2, and CH4): messenger-dependent balance between H3O+ and H5O2+ core isomers

Mizuse, Kenta, Fujii, Asuka

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.90 MB

english, 2011

49

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

50

Iron oxyhydroxide colloid formation by gamma-radiolysis

Yakabuskie, P. A., Joseph, J. M., Keech, P., Botton, G. A., Guzonas, D., Wren, J. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

51

Vibrational relaxation and dephasing of Rb2 attached to helium nanodroplets

Grüner, B., Schlesinger, M., Heister, Ph., Strunz, W. T., Stienkemeier, F., Mudrich, M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.77 MB

english, 2011

52

Contents

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 11.71 MB

english, 2011

53

Predictive power of long-range corrected functionals on the spectroscopic properties of tetrapyrrole derivatives for photodynamic therapy

Eriksson, Emma S. E., Eriksson, Leif A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 967 KB

english, 2011

54

Iodine oxidation by hydrogen peroxide and Bray–Liebhafsky oscillating reaction: effect of the temperature

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 991 KB

english, 2011

55

Ion-specific weak adsorption of salts and water/octanol transfer free energy of a model amphiphilic hexapeptide

Déjugnat, Christophe, Dufrêche, Jean-François, Zemb, Thomas

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

56

Dissection of the difference between the group I metal ions in inhibiting GSK3β: a computational study

Lu, Shao-Yong, Jiang, Yong-Jun, Zou, Jian-Wei, Wu, Tian-Xing

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.93 MB

english, 2011

57

Defect chemistry, redox kinetics, and chemical diffusion of lithium deficient lithium niobate

Shi, Jianmin, Fritze, Holger, Borchardt, Günter, Becker, Klaus-Dieter

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.87 MB

english, 2011

58

The structure of gas-phase [Al·nH2O]+: hydrated monovalent aluminium Al+(H2O)n or hydride-hydroxide HAlOH+(H2O)n−1?

Linde, Christian van der, Beyer, Martin K.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 636 KB

english, 2011

59

In situ growth of epitaxial cerium tungstate (100) thin films

Skála, Tomáš, Tsud, Nataliya, Orti, Miguel Ángel Niño, Menteş, Tevfik Onur, Locatelli, Andrea, Prince, Kevin Charles, Matolín, Vladimír

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.33 MB

english, 2011

60

New electron correlation theories for transition metal chemistry

Marti, Konrad H., Reiher, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

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