Volume 14; Issue 32

Physical Chemistry Chemical Physics

Volume 14; Issue 32

1

Assessment of density functional theory to calculate the phase transition pressure of ice

Kambara, Ohki, Takahashi, Kaito, Hayashi, Michitoshi, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.94 MB

english, 2012

2

Isomerization mechanism of the HcRed fluorescent protein chromophore

Sun, Qiao, Li, Zhen, Lan, Zhenggang, Pfisterer, Christoph, Doerr, Markus, Fischer, Stefan, Smith, Sean C., Thiel, Walter

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

3

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

4

Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin

Valiev, Rashid R., Cherepanov, Victor N., Artyukhov, Victor Ya., Sundholm, Dage

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.58 MB

english, 2012

5

Theory of electrocatalysis: hydrogen evolution and more

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

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.55 MB

english, 2012

6

Ultrafast UV spectroscopy: from a local to a global view of dynamical processes in macromolecules

Cannizzo, Andrea

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.25 MB

english, 2012

7

Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice Ih

Gladich, Ivan, Roeselová, Martina

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.81 MB

english, 2012

8

Alignment of electronic energy levels at electrochemical interfaces

Cheng, Jun, Sprik, Michiel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.92 MB

english, 2012

9

Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach

Bellina, Bruno, Compagnon, Isabelle, MacAleese, Luke, Chirot, Fabien, Lemoine, Jérôme, Maître, Philippe, Broyer, Michel, Antoine, Rodolphe, Kulesza, Alexander, Mitrić, Roland, Bonačić-Koutecký, Vlasta

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.23 MB

english, 2012

10

Density dependence of the “escape” yield of hydrated electrons in the low-LET radiolysis of supercritical water at 400 °C

Sanguanmith, Sunuchakan, Meesungnoen, Jintana, Jay-Gerin, Jean-Paul

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.23 MB

english, 2012

11

A novel strategy for controllable emissions from Eu3+ or Sm3+ ions co-doped SrY2O4:Tb3+ phosphors

Pavitra, E., Raju, G. Seeta Rama, Ko, Yeong Hwan, Yu, Jae Su

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.42 MB

english, 2012

12

Desalination and hydrogen, chlorine, and sodium hydroxide production via electrophoretic ion exchange and precipitation

Shkolnikov, Viktor, Bahga, Supreet S., Santiago, Juan G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.91 MB

english, 2012

13

One- and two-photon induced emission in heterobimetallic ZnII–SmIII and ZnII–TbIII complexes with a side-off compartmental ligand

Pasatoiu, Traian D., Madalan, Augustin M., Zamfirescu, Marian, Tiseanu, Carmen, Andruh, Marius

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.32 MB

english, 2012

14

Mesoporous silica as a carrier for topical application: the Trolox case study

Gastaldi, L., Ugazio, E., Sapino, S., Iliade, P., Miletto, I., Berlier, G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.13 MB

english, 2012

15

Hole and excess electron transfer dynamics in DNA

Fujitsuka, Mamoru, Majima, Tetsuro

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.63 MB

english, 2012

16

1H-1,2,4-Triazole as solvent for imidazolium methanesulfonate

Luo, Jiangshui, Tan, Tran Van, Conrad, Olaf, Vankelecom, Ivo F. J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.46 MB

english, 2012

17

Position effects of single vacancy on transport properties of single layer armchair h-BNC heterostructure

Qiu, Ming, Liew, K. M.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.97 MB

english, 2012

18

Resonance Raman studies of excited state structural displacements of conjugated polymers in donor/acceptor charge transfer complexes

Wise, Adam J., Grey, John K.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 995 KB

english, 2012

19

Modelling the metal atom positions of the Photosystem II water oxidising complex: a density functional theory appraisal of the 1.9 Å resolution crystal structure

Petrie, Simon, Gatt, Phillip, Stranger, Rob, Pace, Ron J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.96 MB

english, 2012

20

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 6.40 MB

english, 2012

21

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

Huang, Liangliang, Joshi, Kaushik L., Duin, Adri C. T. van, Bandosz, Teresa J., Gubbins, Keith E.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.63 MB

english, 2012

22

Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents

Setijadi, Eki J., Boyer, Cyrille, Aguey-Zinsou, Kondo-Francois

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.86 MB

english, 2012

23

Back matter

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.74 MB

english, 2012

24

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

25

“Extra stabilisation” of a pyrene based molecular couple by γ-cyclodextrin in the excited electronic state

Ghosh, Prasun, Mandal, Soumik, Das, Tarasankar, Maity, Arnab, Gupta, Parna, Purkayastha, Pradipta

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.29 MB

english, 2012

26

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra

Yang, Bing, Kaden, William E., Yu, Xin, Boscoboinik, Jorge Anibal, Martynova, Yulia, Lichtenstein, Leonid, Heyde, Markus, Sterrer, Martin, Włodarczyk, Radosław, Sierka, Marek, Sauer, Joachim, Shaikhut

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 9.06 MB

english, 2012

27

Differential capacitance of liquid/liquid interfaces of finite thicknesses: a finite element study

Momotenko, Dmitry, Pereira, Carlos M., Girault, Hubert H.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.51 MB

english, 2012

28

Nitrogen adsorption and desorption at iron pyrite FeS2{100} surfaces

Liu, Tao, Temprano, Israel, Jenkins, Stephen J., King, David A., Driver, Stephen M.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.53 MB

english, 2012

29

Strong interactions between copper halides and unsaturated systems: new metallocycles? Or the importance of deformation

Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José, Yáñez, Manuel, Mó, Otilia

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.23 MB

english, 2012

30

Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory

Frayret, Christine, Izgorodina, Ekaterina I., MacFarlane, Douglas R., Villesuzanne, Antoine, Barrès, Anne-Lise, Politano, Olivier, Rebeix, Didier, Poizot, Philippe

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.11 MB

english, 2012

31

Model oxide-supported metal catalysts – comparison of ultrahigh vacuum and solution based preparation of Pd nanoparticles on a single-crystalline oxide substrate

Wang, Hui-Feng, Kaden, William E., Dowler, Rhys, Sterrer, Martin, Freund, Hans-Joachim

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.77 MB

english, 2012

32

Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

Qiao, Bao-Fu, Sega, Marcello, Holm, Christian

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.13 MB

english, 2012

33

Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?

Devanathan, Ram, Dupuis, Michel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 5.34 MB

english, 2012

34

Dielectric spectroscopy in the GHz region on fully hydrated zwitterionic amino acids

Rodríguez-Arteche, Iñigo, Cerveny, Silvina, Alegría, Ángel, Colmenero, Juan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.66 MB

english, 2012

35

Classical toy models for the monopole shift and the quadrupole shift

Rose, Katrin, Cottenier, Stefaan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.96 MB

english, 2012

36

In situ coarsening study of inverse micelle-prepared Pt nanoparticles supported on γ-Al2O3: pretreatment and environmental effects

Matos, J., Ono, L. K., Behafarid, F., Croy, J. R., Mostafa, S., DeLaRiva, A. T., Datye, A. K., Frenkel, A. I., Roldan Cuenya, B.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.14 MB

english, 2012

37

The road not taken: a theoretical view of an unexpected cryptochrome charge transfer path

Krapf, Sebastian, Weber, Stefan, Koslowski, Thorsten

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

38

Photochemical dynamics of indolylmaleimide derivatives

Murakami, Tatsuhiro, Nakazono, Manabu, Kondorskiy, Alexey, Ishida, Toshimasa, Nanbu, Shinkoh

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.47 MB

english, 2012

39

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 778 KB

english, 2012