Volume 5; Issue 2

Physical Chemistry Chemical Physics

Volume 5; Issue 2

1

Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

Corminboeuf, Cl??mence, Heine, Thomas, Weber, Jacques

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 502 KB

english, 2003

2

The hydration structures of F??? and Cl??? investigated by ab initio QM/MM molecular dynamics simulations

Tongraar, Anan, Michael Rode, Bernd

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 308 KB

english, 2003

3

Features of the potential energy surface for the reaction of OH radical with acetoneElectronic supplementary information (ESI) available: Harmonic vibrational frequences and MP2 structural parameters for intermolecular complexes, reactants, transition states and reaction products. See http://www.rsc.org/suppdata/cp/b2/b210247c/

Henon, Eric, Canneaux, S??bastien, Bohr, Fr??d??ric, D??b??, S??ndor

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 449 KB

english, 2003

4

The heterogeneous hydrolysis of NO2 in laboratory systems and in outdoor and indoor atmospheres: An integrated mechanism

Finlayson-Pitts, B. J., Wingen, L. M., Sumner, A. L., Syomin, D., Ramazan, K. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 1.97 MB

english, 2003

5

Gas phase spectroscopic studies on hydroquinone???water complex

Meenakshi, P. S., Biswas, N., Wategaonkar, S.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

6

Temperature dependent surface electrochemistry on Pt single crystals in alkaline electrolyte

Schmidt, T. J., Stamenkovic, V., Ross, Jr., P. N., Markovic, N. M.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 250 KB

english, 2003

7

Structural dependence on the stereoselective formation of inverted housane in the viscosity-controlled photodenitrogenation of DBH-type azoalkanes

Adam, Waldemar, Diedering, Manfred, Sajimon, Meledathu C., Trofimov, Alexei V.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 127 KB

english, 2003

8

Reply to the ???Comment on ???Controlled pattern formation in the CDIMA reaction with a moving boundary of illumination?????? by J. H. Merkin, Phys. Chem. Chem. Phys., 2003, 5, 430

K??rn, Mads, Menzinger, Michael

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 47 KB

english, 2003

9

New types of polycarbonyls of Co+ formed after interaction of CO with Co???ZSM-5: An FTIR spectroscopic study

Hadjiivanov, K., Tsyntsarski, B., Venkov, Tz., Daturi, M., Saussey, J., Lavalley, J.-C.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 111 KB

english, 2003

10

Gas-phase reaction of OH radicals with phenol

Berndt, Torsten, B??ge, Olaf

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 229 KB

english, 2003

11

Modeling of surface vs. bulk ionic conductivity in fixed charge membranes

Maf??, Salvador, Manzanares, Jos?? A., Ramirez, Patricio

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 198 KB

english, 2003

12

Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory

Amovilli, Claudio, Floris, Franca Maria

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

13

Quantum-chemical study of the structure and stability of ethynyl pseudohalides: HC???C???NCO and its isomers

Pasinszki, Tibor, Havasi, Bal??zs

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 624 KB

english, 2003

14

Transport of a charge carrier packet in nanoparticulate ZnO electrodes

Noack, Volker, Weller, Horst, Eychm??ller, Alexander

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 287 KB

english, 2003

15

Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 833 KB

english, 2003

16

Stress-induced shape transitions in polymers using a new approach to steered molecular dynamics

Arteca, Gustavo A.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 433 KB

english, 2003

17

Thermodynamic properties (S298, Cp(T), internal rotations and group additivity parameters) in vinyl and phenyl hydroperoxidesElectronic supplementary information (ESI) available: Internal rotation barriers, Fourier expansion coefficients for internal rotation potentials for vinyl and phenyl hydroperoxides. See http://www.rsc.org/suppdata/cp/b2/b207030h/

Sebbar, Nadia, Bockhorn, Henning, Bozzelli, Joseph W.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 228 KB

english, 2003

18

Acidity of the silica???alumina/BX3 superacids

Marczewski, Marek, Migda??, Antoni, Marczewska, Hanna

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 174 KB

english, 2003

19

Effects of reversible adsorption and Langmuir???Hinshelwood surface reactions on gas uptake by atmospheric particles

Ammann, Markus, P??schl, Ulrich, Rudich, Yinon

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

20

High resolution ion imaging studies of the photodissociation of the Br2+ cation

Beckert, Marco, Greaves, Stuart J., Ashfold, Michael N. R.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 381 KB

english, 2003

21

Infrared fundamental bandshape of HCl in fluid SF6: A modified-rotor description

Bulanin, Michael O., Kerl, Klaus, Padilla, Antonio, Hern??ndez, Antonio Calvo, P??rez, Justo

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 245 KB

english, 2003

22

Mechanism of the fractionation of 7Li ions into aqueous solutions: ion-exchange with the six-membered oxygen ring of zeolite-A

Ishikawa, Atsushi, Mizusawa, Yuko, Ishikawa, Shigeru, Sasane, Akinobu, Mori, Yoshihiro

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 229 KB

english, 2003

23

Grand canonical molecular dynamics simulations of transport diffusion in geometrically heterogeneous pores

D??ren, Tina, Jakobtorweihen, Sven, Keil, Frerich J., Seaton, Nigel A.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 464 KB

english, 2003

24

Ab initio calculations on first row transition metal hydrides TMHn+ and helides TMHe(n+1)+ (TM???=???Sc???Cu, n???=???0???2)

Wilson, David J. D., Marsden, Colin J., von Nagy-Felsobuki, Ellak I.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 156 KB

english, 2003

25

An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation

Seuret, P., Cicoira, F., Ohta, T., Doppelt, P., Hoffmann, P., Weber, J., Wesolowski, T. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 261 KB

english, 2003

26

Photofragment velocity map imaging of H atom elimination in the first excited state of pyrrole

Wei, J., Kuczmann, A., Riedel, J., Renth, F., Temps, F.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 268 KB

english, 2003

27

Effect of pressure on ion transport in amorphous and semi-crystalline polymer electrolytes

Stoeva, Z., Imrie, C. T., Ingram, M. D.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

28

Comment on ???Controlled pattern formation in the CDIMA reaction with a moving boundary of illumination??? by M. K??rn, R. Satnoianu, A. P. Mu??uzuri and M. Menzinger, Phys. Chem. Chem. Phys., 2002, 4, 1315

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 47 KB

english, 2003

29

Internal conversion in the photofragmentation of Ar+n clusters (n???=???3???8)Presented at the Second International Meeting on Photodynamics, Havana, Cuba, February 10???16, 2002.

Calvo, F., Galindez, J., Gad??a, F. X.

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 620 KB

english, 2003

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