Chemical Physics, 2004, V 298, N 1-3, 8 March.

1.   
 Electronic structure and photophysics of the aza-analogues
 of hydroporphyrins,  
 V. A. Kuzmitsky, E. A. Makarova, P. P. Pershukevich, 
 I. K. Shushkevich, K. N. Solovyov and V. B. Tusov
 Pages 1-16

2.   
 Relationship between structure and optical properties in 
 green fluorescent proteins: a quantum mechanical
 study of the chromophore environment, 
 Teodoro Laino, Riccardo Nifosi and Valentina Tozzini
 Pages 17-28 (384 K) 
 
3.   
 Ab initio investigation of the structure and nonlinear 
 optical properties of five-membered heterocycles 
 containing sulfur,  
 Milena Spassova and Venelin Enchev
 Pages 29-36

4.   
 Temperature and pressure dependence of phase separation
 of trans-decahydronaphthalene/polystyrene solution, 
 Shichun Jiang, Lijia An, Bingzheng Jiang and Bernhard A. Wolf
 Pages 37-45 

5.   
 Isotope effects on nuclear magnetic shieldings calculated by 
 including zero-point vibration corrections: the VMF approach, 
 Alk Dransfeld
 Pages 47-53

6.   
 Optical enantioselection in a random ensemble of unidirectionally
 oriented chiral olefins, 
 Dominik Kroner and Leticia Gonzalez
 Pages 55-63 

7.   
 Effects of self-aggregation on the hydration of an amphiphilic 
 antidepressant drug in different aqueous media,  
 Pablo Taboada, Manuel Gutierrez-Pichel and Victor Mosquera
 Pages 65-74

8.   
 Theoretical investigation of the dipole polarisability and second
 hyperpolarisability of cyclopentadiene homologues 
 C4H4XH2 (X=C, Si, Ge, Sn),  
 A. Alparone, A. Millefiori and S. Millefiori
 Pages 75-86

9.   
 Infrared absorption, Raman, and SERS investigations in conjunction
 with theoretical simulations on a phenothiazine derivative, 
 M. Bolboaca, T. Iliescu and W. Kiefer
 Pages 87-95 

10.   
 Variable temperature ion trap studies of CH4+ + H2, HD and D2: 
 negative temperature dependence and significant isotope effect, 
 O. Asvany, I. Savi, S. Schlemmer and D. Gerlich
 Pages 97-105 

11.   
 Dissociative single and double photoionization of CF4 and ionic
 fragmentation of CF4+ and CF42+ from 23 to 120 eV, 
 Ataru Kobayashi, Atsuo Okaji and Toshio Masuoka
 Pages 107-117 

12.   
 Effects of tertiary butyl substitution on the charge transporting
 properties of rubrene-based films, 
 H. H. Fong, S. K. So, W. Y. Sham, C. F. Lo, Y. S. Wu and C. H. Chen
 Pages 119-123 

13.   
 Correlation between the energy and electron density representations
 of reactivity: mPW1K study of the asymmetric SN2 reactions 
 at the saturated nitrogen, 
 Yu-Mei Xing, Xiu-Fang Xu, Zun-Sheng Cai, 
 Xue-Zhuang Zhao and Jin-Pei Cheng
 Pages 125-134 

14.   
 Ab initio total energy calculations of the optical properties of the 
 CdSnP2 ternary pnictide semiconductor, 
 F. Chiker, B. Abbar, H. Aourag, A. Tadjer, S. Bresson, 
 B. Khelifa and C. Mathieu
 Pages 135-140 

15.   
 Valence and core photoionization dynamics of acetylene 
 by TD-DFT continuum approach,  
 G. Fronzoni, M. Stener and P. Decleva
 Pages 141-153

16.   
 Modelling of Krn+ clusters. II. Photoabsorption spectra of 
 small clusters (n=2–5), 
 Rene Kalus, Ivana Paidarova, Daniel Hrivak and 
 Florent Xavier Gadea
 Pages 155-166 

17.   
 FT-Raman, surface-enhanced Raman spectroscopy and
 theoretical investigations of diclofenac sodium,  
 T. Iliescu, M. Baia and W. Kiefer
 Pages 167-174

18.   
 Vibrational deactivation of F2(=1,j=0) by 1H at very low energy, 
 T. Stoecklin, A. Voronin and J. C. Rayez
 Pages 175-181 

19.   
 Application of coincidence Doppler broadening spectroscopy
 to simple hydrocarbons,  
 N. Djourelov, T. Suzuki, Y. Ito, V. Shantarovich,
 Y. Ito, K. Kondo and J. Onoe
 Pages 183-187

20.   
 Cu L2,3-edge X-ray absorption spectra of 
 (2,5-dimethyl-N,N'-dicyanoquinonediimine)2Li1-xCux alloys, 
 Takaki Hatsui, Takashi Yamamoto, 
 Hiroyuki Tajima and Nobuhiro Kosugi
 Pages 189-193 

21.   
 Extending the approach of the temperature-dependent potential 
 to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, 
 n-C5H12, C(CH3)4, and chlorine, Cl2, 
 Uwe Hohm and Lydia Zarkova
 Pages 195-203 

22.   
 The calculation of field shift effects in the rotational spectra of
 heavy metal-containing diatomic molecules using density functional 
 theory: comparison with experiment for the Tl-halides and 
 Pb-chalcogenides,
 Stephen A. Cooke, Michael C. L. Gerry and Delano P. Chong
 Pages 205-212 

23.   
 An initial investigation of S and SH with angle resolved photoelectron 
 spectroscopy using synchrotron radiation,  
 L. Zuin, F. Innocenti, M. L. Costa, A. A. Dias, A. Morris, 
 A. C. S. Paiva, S. Stranges, J. B. West and J. M. Dyke
 Pages 213-222

24.   
 Proton transfer processes in selenourea: UV-induced selenone
 selenol photoreaction and ground state selenol  
 selenone proton tunneling, 
 Hanna Rostkowska, Leszek Lapinski, 
 Artem Khvorostov and Maciej J. Nowak
 Pages 223-232 

25.   
 Determination of nitrogen V–V transfer rates by 
 stimulated Raman pumping,  
 Tai Ahn, Igor V. Adamovich and Walter R. Lempert
  Pages 233-240

26.   
 Infrared matrix isolation and ab initio/DFT studies on carbon
 monoxide (CO) and hydrazine (N2H4) complexes, 
 F. Duvernay, T. Chiavassa, F. Borget and J. P. Aycard
 Pages 241-250 

27.   
 Ultrafast excited state dynamics of the bi- and termolecular 
 stilbene-viologen charge-transfer complexes assembled 
 via host–guest interactions,  
 E. N. Ushakov, V. A. Nadtochenko, S. P. Gromov, A. I. Vedernikov, 
 N. A. Lobova, M. V. Alfimov, F. E. Gostev, 
 A. N. Petrukhin and O. M. Sarkisov
 Pages 251-261

28.   
 Temperature dependence of mean autodetachment lifetime
 of molecular negative ion of p-benzoquinone molecule, 
 N. L. Asfandiarov, S. A. Pshenichnyuk, A. I. Fokin and E. P. Nafikova
 Pages 263-266 

29.   
 Enhanced Zeeman effect in GGG:Mn4+,Ca crystals,
 A. Suchocki, S. Biernacki, G. Boulon, A. Brenier, 
 M. Potemski and A. Wysmoek
 Pages 267-272

30.   
 A generalized method for handling first- and second-order thermal
 desorption and thermoluminescence, 
 O. Kayacan and N. Can
 Pages 273-278 

31.   
 Photoion mass spectrometry of five amino acids in the 
 6–22 eV photon energy range, 
 Hans-Werner Jochims, Martin Schwell, Jean-Louis Chotin, 
 Monique Clemino, Francois Dulieu, Helmut Baumgartel 
 and Sydney Leach
 Pages 279-297 

32.   
 Simulation of cis–trans photoinduced transitions
 IB bis-Schiff base molecules, 
 G. Lemercier, M. Alexandre, C. Andraud and I. V. Kityk
 Pages 299-306 

33.   
 The PVT surface of water: critical phenomena near 0.195 GPa,
 182 K*1, 
 Ralph C. Dougherty
 Pages 307-315 

34.   
 Solvent effects on the oxidation (electron transfer) reaction 
 of [Fe(CN)6]4- by [Co(NH3)5pz]3+, 
 F. Muriel, R. Jimenez, M. Lopez, R. Prado-Gotor and F. Sanchez
 Pages 317-325 

35.   
 Author index, 
 Pages 327-330 


36.   
 Subject Index, 
 Pages 331-341 


37.   
 Editorial board, 
 Page CO2 


38.   
 Publisher' s note, 
 Page v