207 - 213 |
Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2=S=O Ventura ON, Kieninger M, Denis PA, Cachau RE |
214 - 218 |
Resonance-regime behaviour of a Forster-transfer fluorescent dye couple dissolved in a chiral nematic liquid crystal Chambers M, Voigt M, Grell M |
219 - 225 |
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method Honda Y, Hada M, Ehara M, Nakatsuji H, Downing J, Michl J |
226 - 232 |
Production and EPR characterization of exohedrally perfluoroalkylated paramagnetic lanthanum metallofullerenes: (La@C-82)-(C8F17)(2) Tagmatarchis N, Taninaka A, Shinohara H |
233 - 240 |
Methane activation by naked Ni-0 atom: a theoretical study Yang HQ, Chen YQ, Hu CW, Gong MC, Hu HR, Tian AM, Wong NB |
241 - 248 |
Observation of formation dynamics of solvated aromatic cation radicals following photoionization Nakabayashi T, Kamo S, Watanabe K, Sakuragi H, Nishi N |
249 - 256 |
Electron detachment energies of AlAs- and AlAs2- Archibong EF, St-Amant A |
257 - 262 |
ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase Kerdcharoen T, Morokuma K |
263 - 269 |
Ensuring N-representability: Coleman's algorithm Beste A, Runge K, Bartlett R |
270 - 278 |
Excited state interactions in the doubly hydrogen-bonded jet-cooled dimers of 4-aminophthalimide and 4-amino-N-methylphthalimide Chen Y, Topp MR |
279 - 284 |
Effect of ball milling on morphology of cup-stacked carbon nanotubes Kim YA, Hayashi T, Fukai Y, Endo M, Yanagisawa T, Dresselhaus MS |
285 - 288 |
An ab initio study of the potential energy surfaces for Na+I-2 system Feng DC, Kang CM, Qi CS, Cai ZT |
289 - 293 |
STM observation of the dissociation of a chromium tris-diketonato complex on Cu(100) Grillo SE, Tang H, Coudret C, Gauthier S |
294 - 300 |
Interfacial charge recombination via the triplet state? Mimicry of photoprotection in the photosynthetic process with a dye-sensitized TiO2 solar cell reaction Weng YX, Li L, Liu Y, Wang L, Yang GZ, Sheng JQ |
301 - 305 |
Electro oxidation of CO on Ru(0001) and RuO2(100) electrode surfaces Wang WB, Zei MS, Ertl G |
306 - 310 |
An embedding scheme based on quantum linear-scaling methods Bowler DR, Gillan MJ |
311 - 318 |
Classical trajectory calculations of collision energy dependence of Penning ionization cross-sections for N-2 and CO by He*2(3)S; optimization of anisotropic model potentials Yamazaki M, Maeda S, Kishimoto N, Ohno K |
319 - 326 |
Dimensionality of proton transfer in the intramolecular hydrogen bond of formimidol Spirko V, Cejchan A, Lutchyn R, Leszczynski J |
327 - 338 |
The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections Pecul M, Coriani S |
339 - 346 |
Stable and metastable mixed crystals in the orientationally disordered state of the [(CH3)(3)CCl]+[(CH3)(2)CCl2] system Pardo LC, Barrio M, Tamarit JL, Lopez DO, Salud J, Negrier P, Mondieig D |
347 - 354 |
Tuning in on single molecular states: adsorption sites and STM images of maleic anhydride on Si(100) Hofer WA, Fisher AJ, Bitzer T, Rada T, Richardson NV |
355 - 364 |
Structures of small silver cluster cations (Ag-n(+), n < 12): ion mobility measurements versus density functional and MP2 calculations Weis P, Bierweiler T, Gilb S, Kappes MM |
365 - 370 |
High charge flexibility of the surface dangling bonds on the Si(111)-7x7 surface and NH3 chemisorption: a DFT study Lu X, Xu X, Wang NQ, Zhang Q, Lin MC |
371 - 377 |
Photoreaction dynamics of CH3I multilayers on GaAs(110): REMPI probing of the CH3 umbrella mode Srivastava A, Osgood RM |
378 - 382 |
Coulson function and Hosoya index Gutman I, Vidovic D, Furtula B |
383 - 387 |
Preparation, characterization and surface modification of Cu metal nanoparticles Kapoor S, Palit DK, Mukherjee T |
388 - 394 |
Quantum mechanical tunneling in methylamine dehydrogenase (vol 347, pg 512, 2001) Alhambra C, Sanchez ML, Corchado JC, Gao J, Truhlar DG |