Chemical Physics Letters

2 Chemical Physics Letters. - Chemical Physics Letters is devoted to the analysis of phenomena in the domain of chemical physics, with an emphasis on theoretical interpretation. Experimental contributions are included if their results 

Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)2  

Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF  

Conformational flexibility of pyrimidine ring in adenine and related compounds  

Photoinduced charge separation in indole-water clusters  

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P. Nettesheim, F.A. Bornemann, B. Schmidt, and Ch. Schiitte. An explicit and symplectic integrator for quantum-classical molecular dynamics. Chemical Physics Letters, 256 581-588, 1996. 

Figure 5,30 reprinted from Chemical Physical Letters, 194, Fischer S and M Karplus. Conjugate Peak Refinement An Algorithm for Finding Reaction Paths and Accurate Transition States in Systems with Many Degrees of Freedom. 252-261, 1992, with permission from Elsevier Science. 

Figure 6.25 reprinted from Chemical Physics Letters, 196, Ding H-Q, N Karasawa and W A Goddard III, T he Reduced Cell Multipole Method for Coulomb Interactions in Periodic Systems with Million-Atom Unit Cells, 6-10, 1992, with permission of Elsevier Science. 

Fowler P W and A D Buckingham 1991. Central or Distributed Multipole Moments Electrostatic Models of Aromatic Dimers. Chemical Physics Letters 176 11-18. 

Stone A J 1981. Distributed Multipole Analysis, or How to Describe a Molecular Charge Distribution. Chemical Physics Letters 83 233-239. 

Elber R and M Karplus 1987. A Method for Determining Reaction Paths in Large Molecules Application to Myoglobin. Chemical Physics Letters 139 375-380. 

Brunger A, C B Brooks and M Karplus 1984. Stochastic Boundary Conditions for Molecular Dynaniii Simulations of ST2 Water. Chemical Physics Letters 105 495-500. 

Pangali C, M Rao and B J Berne 1978. On a Novel Monte Carlo Scheme for Simulating Water ar Aqueous Solutions. Chemical Physics Letters 55 413M17. 

Gdanitz, R J 1992. Prediction of Molecular Crystal Stluctures by Monte Carlo Simulated Annealing Without Reference to Diffraction Data. Chemical Physics Letters 190 391-396. 

Buetler T C, A E Mark, R C van Schaik, P R Gerber and W F van Gunsteren 1994. Avoiding Singularities and Numerical Instabilities in Free Energy Calculations Based on Molecular Simulations. Chemical Physics Letters 222 529-539. 

The Synchronous-Transit Method for determining Reaction Pathways and Locating Molecular Transition States Thomas A. Halgren and William N. Lipscomb Chemical Physics Letters 49 (1977) 225-232... 

Exciting, new results that may not yet be fully understood but for which it is important that the catalysis community learns about them, are published in the form of Letters, Notes and Rapid Communications. Specialized Letter Journals are Chemical Communications, Catalysis Letters, Chemical Physics Letters and Physical Review Letters, while several regular journals have sections for letters, such as the Priority Communications in the Journal of Catalysis. 

Bollinger, J. C., Faure, R., Yvernault, T. Stahl, D. (1987). On the existence of the protonated dication in sulfolane solution. Chemical Physics Letters,... 

Neilson, G. W., Schioberg, D. Luck, W. A. P. (1985). The structure around the perchlorate ion in concentrated aqueous solutions. Chemical Physics Letters, 122, 475-9. 

Schwerdtfeger, P. (1991) Relativistic and Electron Correlation Contributions in Atomic and Molecular Properties. Benchmark Calculations on Au and Au2. Chemical Physics Letters, 183, 457 163. Neogrady, P., Kello, V., Urban, M. and Sadlej, A.J. (1997) Ionization Potentials and Electron Affinities of Cu, Ag, and Au Electron Correlation and Relativistic Effects. International Journal of Quantum Chemistry, 63, 557-565. 

Kello, V., Urban, M. and Sadlej, A.J. (1996) Electric dipole polarizabilities of negative ions of the coinage metal atoms. Chemical Physics Letters, 253, 383-389. 

Strdmberg, D. and Wahlgren, U. (1990) First-order relativistic calculations on Au2 and Hg2 ". Chemical Physics Letters, 169, 109-115. 

Haberlen, O.D. and Rdsch, N. (1992) A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method application to AuFl, AuCl and Au2. Chemical Physics Letters, 199, 491-496. 

Bastug, T, Fleinemann, D., Sepp, W.-D., Kolb, D. and Fricke, B. (1993) All-electron Dirac-Fock-Slater SCF calculations of the Au2 molecule. Chemical Physics Letters, 211, 119-124. 

Park, C. and Almldf, J.E. (1994) Two-electron relativistic effects in molecules. Chemical Physics Letters, 231,... 

Han, Y.-K. and Hirao, K. (2000) On the transferability of relativistic pseudopotentials in density-functional calculations AuH, AuCl, and Au2. Chemical Physics Letters, 324, 453-458. 

Snijders, J.G. and Pyykko, P. (1980) Is the relativistic contraction of bond lengths an orbital contraction effect Chemical Physics Letters, 75, 5-8. 

Schwerdtfeger, P McFeaters, J.S., Stephens, R.L., Liddell, M.J., Dolg, M. and Hess, B.A. (1994) Can AuF be synthesized A theoretical study using relativistic configuration interaction and plasma modelling techniques. Chemical Physics Letters, 218, 362—366. 

Malkin, L, Malkina, O.L. and Malkin, V.G. (2002) Relativistic calculations of electric field gradients using the Douglas—Kroll method. Chemical Physics Letters, 361, 231-236. 

Belpassi, L., Tarantelli, F., Sgamellotti, A., Gdtz, A.W. and Visscher, L. (2007) An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations. Chemical Physics Letters, 442, 233-237. 

Li, J. and Pyykkd, P. (1992) Relativistic pseudo-potential analysis of the weak Au (I)..Au(I) attraction. Chemical Physics Letters, 197, 586-590. 

Sukrat, K. and Parasuk, V. (2007) Importance of hydrogen bonds to stabilities of copper-water complexes. Chemical Physics Letters, 447, 58-64. 

Hertwig, R.H., Hrusak, J., Schroder, D., Koch, W. and Schwarz, H. (1995) The metal-ligand bond strengths in cationic gold(l) complexes. Application of approximate density functional theory. Chemical Physics Letters, 236, 194-200. 

Knickelbein, M.B. (1992) Electronic shell structure in the ionization potentials of copper clusters. Chemical Physics Letters, 192, 129-134. 

Rousseau, R., Dietrich, G., Kruckeberg, S., Lutzenkirchen, K., Marx, D., Schweikhard, L. and Walther, C. (1998) Probing cluster structures with sensor molecules methanol adsorbed onto gold clusters. Chemical Physics Letters, 295, 41-46. 

Li, G.P. and Hamilton, LP. (2006) Complexes of small neutral gold clusters and hydrogen sulphide A theoretical study. Chemical Physics Letters, 420, 474 79. 

Zhang, L., Fang, Y. and Zhang, P. (2008) Experimental and DFT theorehcal studies of SERS effect on gold nanowires array. Chemical Physics Letters, 451, 102-105. 

Wang, J., Wang, G. and Zhao, J. (2003) Structures and electronic properties of Cu2o, Ag2o. and Au2o clusters with density functional method. Chemical Physics Letters, 380, 716—720. 

Rao, C.N.R., Kamath, P.V. andYashonath, S. (1982) Molecularly adsorbed oxygen on metals electron spectroscopic studies. Chemical Physics Letters, 88, 13—16. 

Figure 6.17. Absorption spectra of l,r-diethyI-2,2 -cyanine bromide in ethylene glycol water (1 1) at room temperature and at 173°K, showing the //-aggregate states.(84> Reprinted by permission of Chemical Physics Letters.

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