Volume 6; Issue 2

Physical Chemistry Chemical Physics

Volume 6; Issue 2

1

How topological partitions of the electron distributions reveal delocalizationPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5–9, 2003.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 117 KB

english, 2004

2

Miniature biofuel cells

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 192 KB

english, 2004

3

Adsorption kinetics of charged thiols on gold nanoparticles

Bellino, Mart�n G., Calvo, Ernesto J., Gordillo, Gabriel

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 441 KB

english, 2004

4

Induced magnetic fields in aromatic [n]-annulenes?interpretation of NICS tensor components

Corminboeuf, Clemence, Heine, Thomas, Seifert, Gotthard, Schleyer, Paul von Ragu�, Weber, Jacques

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 207 KB

english, 2004

5

Redox properties of non-alternant cyclopenta-fused polycyclic aromatic hydrocarbons: The effect of peripheral pentagon annelationPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Koper, Carola, Sarobe, Martin, Jenneskens, Leonardus W.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 350 KB

english, 2004

6

Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution

Tongraar, Anan, Michael Rode, Bernd

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 296 KB

english, 2004

7

Discrepancy between common local aromaticity measures in a series of carbazole derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Poater, Jordi, Garc�a-Cruz, Isidoro, Illas, Francesc, Sol�, Miquel

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 142 KB

english, 2004

8

Relative hardness as a measure of aromaticityPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

De Proft, F., Geerlings, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 241 KB

english, 2004

9

Assessment of aromaticity via molecular response propertiesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Lazzeretti, Paolo

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 143 KB

english, 2004

10

Two faces of the structural aspects of aromaticityPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.This paper is dedicated to Professor Janusz Oszczapowicz on the occasion of his retirement.

Marek Krygowski, Tadeusz, Ksawery Cyra?ski, Micha?

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 323 KB

english, 2004

11

Aromatic fullerene derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 281 KB

english, 2004

12

Mechanism of low temperature selective catalytic reduction of NO with NH3 over carbon-supported Mn3O4

Marb�n, Gregorio, Vald�s-Sol�s, Teresa, Fuertes, Antonio B.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 405 KB

english, 2004

13

A classical approach to aromaticity and a new representation of benzenePresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Rassat, Andr�

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

14

Multiple melting of orientationally disordered mixed crystals of the two-component system (CH3)2CCl2?(CH3)CCl3

Pardo, Luis C., Barrio, Mar�a, Tamarit, Josep Ll., Salud, Josep, L�pez, David O., Negrier, Philippe, Mondieig, Denise

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 210 KB

english, 2004

15

Influence of dewetting kinetics on bubble?particle interaction

Nguyen, Anh V., Stechemesser, Hajo

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 233 KB

english, 2004

16

Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Burcl, Rudolf, Carter, Stuart, Handy, Nicholas C.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 198 KB

english, 2004

17

Effect of alkali metal hydroxide on formation processes of zinc oxide crystallites from aqueous solutions containing Zn(OH)42? ions

Uekawa, Naofumi, Yamashita, Ryo, Jun Wu, Yong, Kakegawa, Kazuyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 394 KB

english, 2004

18

Vibrationally resolved electronic spectroscopy and theoretical studies of deuterated 2-(2?-pyridyl)indoleElectronic supplementary information (ESI) available: Table S1: DFT and ab initio structure of PyIn-0 in the electronic ground and first excited states. See http://www.rsc.org/suppdata/cp/b3/b310630f/

Nosenko, Yevgeniy, Thummel, Randolph P., Mordzi?ski, Andrzej

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

19

Stability of tubulenesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Diudea, Mircea V.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 322 KB

english, 2004

20

Ultrathin polyelectrolyte multilayers: in situ ESR/UV-Vis-NIR spectroelectrochemical study of charge carriers formed under oxidation

Rapta, Peter, Lukkari, Jukka, Tar�bek, J�n, Salom�ki, Mikko, Jussila, Matti, Yohannes, Gebrenegus, Riekkola, Marja-Liisa, Kankare, Jouko, Dunsch, Lothar

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 497 KB

english, 2004

21

Raman spectroscopy of cryosolutions: the van der Waals complex of dimethyl ether with fluoroform

Van den Kerkhof, Tom, Bouwen, August, Goovaerts, Etienne, Herrebout, Wouter A., van der Veken, Benjamin J.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 130 KB

english, 2004

22

An improved determination of the equilibrium structure and molecular properties of XBS and XCP (X?=?H, F, Cl) molecules from ab initio calculations

Puzzarini, Cristina

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

23

Aromaticity on the edge of chaos: An ab initio study of the bimodal balance between aromatic and non-aromatic structures for 10?-dihetero[8]annulenesElectronic supplementary information (ESI) available: Geometric information and 3D coordinates. See http://www.rsc.org/suppdata/cp/b3/b312724a/Presented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Rzepa, Henry S., Sanderson, Nikola

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 97 KB

english, 2004

24

Rotational dependence of the dipole moment of 13CH3F

Cosl�ou, J., Cacciani, P., Herlemont, F., Khelkhal, M., Lecointre, J., Pracna, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

25

Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron countsPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Havenith, Remco W. A., Engelberts, Jeroen J., Fowler, Patrick W., Steiner, Erich, van Lenthe, Joop H., Lazzeretti, Paolo

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 1.56 MB

english, 2004

26

Tuning a reaction using two-site catalysis and far-from-equilibrium conditions

Lemarchand, A., Jullien, L.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

27

An FT-IR study of the adsorption and reactivity of ethanol on systems derived from Mg2Al?W7O246? layered double hydroxides

del Arco, Margarita, Carriazo, Daniel, Guti�rrez, Sonia, Mart�n, Cristina, Rives, Vicente

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 440 KB

english, 2004

28

Collisional dynamics of low energy states of atomic strontium following the generation of Sr(5s5p 1P1) in the presence of He and Ar

Redondo, Carolina, Sanchez Rayo, Maria N., Fern�ndez, Jos� A., Husain, David, Casta�o, Fernando

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

29

An interfactant for metal oxide heteroepitaxy: Growth of dispersed ZrO2(111) films on FeO(111) precovered Ru(0001)

Ketteler, Guido, Ranke, Wolfgang, Schl�gl, Robert

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 495 KB

english, 2004

30

Ring currents and magnetic properties of C48N12 dodecaaza[60-S6]fullerenesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Viglione, Rosario G., Zanasi, Riccardo

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 556 KB

english, 2004

31

The distortive tendencies of ? electronic systems, their relationship to isoelectronic ? bonded analogs, and observables: A description free of the classical paradoxesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Hiberty, Philippe C., Shaik, Sason

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 322 KB

english, 2004

32

Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron countingPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Havenith, Remco W. A., Fowler, Patrick W., Steiner, Erich, Shetty, Sharan, Kanhere, Dilip, Pal, Sourav

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 3.35 MB

english, 2004

33

A van der Waals approach to the entropy convergence phenomenon

Graziano, Giuseppe

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 117 KB

english, 2004

34

Hiatus in the spherical shell model of fullerenesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Ceulemans, Arnout, Compernolle, Steven, Lijnen, Erwin

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

35

Photodimerization of coumarin revisited: Effects of solvent polarity on the triplet reactivity and product pattern

Wolff, Thomas, G�rner, Helmut

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 216 KB

english, 2004

36

Preparation and photochemical properties of p-phenylene oligomers encapsulated within faujasite Y

�lvaro, Mercedes, Ferrer, Bel�n, Garc�a, Hermenegildo, Leyva, Antonio

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 144 KB

english, 2004

37

Dealumination and realumination of microcrystalline zeolite beta: an XRD, FTIR and quantitative multinuclear (MQ) MAS NMR study

Omegna, Anna, Vasic, Milena, Anton van Bokhoven, Jeroen, Pirngruber, Gerhard, Prins, Roel

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 175 KB

english, 2004

38

On the orbital analysis of magnetic propertiesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Steiner, Erich, Fowler, Patrick W.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 742 KB

english, 2004

39

Ring currents in large [4n?+?2]-annulenesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Soncini, Alessandro, Fowler, Patrick W., Jenneskens, Leonardus W.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 1.60 MB

english, 2004

40

Theory of forward glory scattering for chemical reactions

Connor, J. N. L.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 380 KB

english, 2004

41

Ring carbo-mers of ?aromatic? heterocyclesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.

Lepetit, Christine, Peyrou, Viviane, Chauvin, Remi

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 470 KB

english, 2004