| 230 - 234 |
First-principles study of photoinduced electron-transfer dynamics in a Mg-porphyrin-quinone complex
Borrelli R, Domcke W |
| 235 - 239 |
High-level ab initio electronic structure calculations of RgBe2O2 and RgBe2O2Rg (R-g = He, Ne, Ar, Kr and Xe) complexes
Kobayashi T, Seki K, Takayanagi T |
| 240 - 244 |
On the biological activity of drug molecules: Busulfan and nabumetone
Novak I, Kovac B |
| 245 - 252 |
Theoretical investigation for the reaction of N2O with CO catalyzed by MO+ (M = Ru, Os)
Wang YC, Wang QA, Geng ZY, Lv LL, Wang XB, Liu HW, Wang QA, Cui DD |
| 253 - 258 |
A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods
Saito T, Nishihara S, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K |
| 259 - 262 |
Partially covalent nature and substitution non-additivity of Au-bonding in H2O-AuCH3 complex
Li QZ, Li H, Jing B, Li R, Liu ZB, Li WZ, Luan F, Cheng JB, Gong BA, Sun JZ |
| 263 - 269 |
Molecular hydrogen assisted transport of H atoms
Asatryan R |
| 270 - 276 |
Distinguishing hydrogen bonding networks in alpha-D-galactose using NMR experiments and first principles calculations
Kibalchenko M, Lee D, Shao LM, Payne MC, Titman JJ, Yates JR |
| 277 - 280 |
Two-photon absorption properties of a novel class of triarylamine compounds
Piovesan E, De Boni L, Ishow E, Mendonca R |
| 281 - 286 |
Density functional calculations of the electronic structure and magnetism of the different phases of BaFe2As2
Gotsis HJ, Russo N, Sicilia E |
| 287 - 291 |
Gaseous products of thermo- and photo-reduction of graphite oxide
Shulga YM, Martynenko VM, Muradyan VE, Baskakov SA, Smirnov VA, Gutsev GL |
| 292 - 295 |
Zero-field-splitting in triplet-state nanotubes
Szakacs P, Szabados A, Surjan PR |
| 296 - 301 |
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n=1-9)
Lin L, Lievens P, Minh TN |
| 302 - 306 |
Hierarchical charge carrier motion in conjugated polymers
Devizis A, Meerholz K, Hertel D, Gulbinas V |
| 307 - 311 |
Direct electron-transfer conduits constructed at the interface between multicopper oxidase and nanocrystalline semiconductive Fe oxides
Nakamura R, Kamiya K, Hashimoto K |
| 312 - 316 |
Simulation of vacancy diffusion in a silver nanocluster
Taherkhani F, Negreiros FR, Parsafar G, Fortunelli A |
| 317 - 322 |
Template-free self-assembly of hierarchical ZnO structures from nanoscale building blocks
Pachauri V, Kern K, Balasubramanian K |
| 323 - 327 |
Melting and solidification point of fcc-metal nanoparticles with respect to particle size: A molecular dynamics study
Shibuta Y, Suzuki T |
| 328 - 333 |
Evolution of a Pt (111) surface at high oxygen coverage in acid medium
de la Hoz JMM, Leon-Quintero DF, Hirunsit P, Balbuena PB |
| 334 - 337 |
Graphene nanomeshes: Onset of conduction band gaps
Lopata K, Thorpe R, Pistinner S, Duan XF, Neuhauser D |
| 338 - 344 |
Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA plus U calculations
Long R, English NJ |
| 345 - 348 |
Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes - A computational study
Pankewitz T, Klopper W |
| 349 - 352 |
Validation of a model for the interaction-induced long-range first hyperpolarizability
Bancewicz T, Maroulis G |
| 353 - 358 |
Theory of the ligand-correlated covalent effect on spin orbit coupling for Cr3+ ion doping in a variety of oxide crystals
Li CG, Kuang XY, Chai RP, Zhao YR |
| 359 - 365 |
Fe-complex of a tetraamido macrocyclic ligand: Spectroscopic characterization and catalytic oxidation studies
Sullivan SZ, Ghosh A, Biris AS, Pulla S, Brezden AM, Collom SL, Woods RM, Munshi P, Schnackenberg L, Pierce BS, Kannarpady GK |
| 366 - 369 |
On the promotion energy of an atom in a molecule
Mayer I |
