| Editorial announcement |
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13 | (2) |
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| Preface |
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15 | (2) |
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Polarizabilities and hyperpolarizabilities |
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17 | (46) |
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17 | (1) |
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Theoretical frame and definitions of polarizabilities and hyperpolarizabilities |
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18 | (2) |
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Brief overview of the methods for predicting and interpreting polarizabilities and hyperpolarizabilitie |
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20 | (2) |
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Methodological developments and new implementations |
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22 | (1) |
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22 | (4) |
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Electron correlation effects and the density functional theory challenge |
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26 | (2) |
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Pure vibrational and zero-point vibrational average contributions |
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28 | (1) |
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29 | (1) |
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30 | (1) |
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Reviews of literature on linear and nonlinear responses of molecules to electric fields: June 2007-May 2008 |
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31 | (1) |
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Organic π-conjugated molecules |
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31 | (6) |
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Open-shell systems and the intermediate diradical character paradigm |
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37 | (3) |
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40 | (2) |
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Pure vibrational and zero-point vibrational average contributions |
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42 | (1) |
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Atoms and small molecules |
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43 | (2) |
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45 | (2) |
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47 | (1) |
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Reviews of literature on mixed electric dipole---electric quadrupole---magnetic dipole responses: June 2007-May 2008 |
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48 | (1) |
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48 | (1) |
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Magneto-optical rotation and magnetic circular dichroism |
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48 | (1) |
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Electric quadrupole polarizabilities of nuclear magnetic shieldings |
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49 | (1) |
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Nuclear magnetoelectric shielding |
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50 | (1) |
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Dipole-quadrupole and dipole-octopole polarizabilities |
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51 | (1) |
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Reviews of literature on resonant responses of molecules to electromagnetic fields: June 2007-May 2008 |
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52 | (1) |
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52 | (1) |
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Two-photon circular dichroism |
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53 | (1) |
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Reviews of literature on linear and nonlinear responses of molecular aggregates and solid phases: June 2007-May 2008 |
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53 | (2) |
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55 | (8) |
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Spin-polarized reactivity indices from density functional theory: theory and applications |
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63 | (49) |
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Introduction: density functional theory: computational vs. conceptual aspects |
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63 | (4) |
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Conceptual DFT: perturbational perspective on chemical reactivity |
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67 | (6) |
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Spin-resolved conceptual DFT: introductory remarks and different representations |
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73 | (3) |
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Key spin-polarized reactivity indices |
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76 | (1) |
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76 | (6) |
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Local reactivity indicators |
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82 | (4) |
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Non-local reactivity indicators |
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86 | (2) |
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Generalized philicity concepts |
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88 | (2) |
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Nuclear reactivity indices in the spin-resolved framework |
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90 | (1) |
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91 | (1) |
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Properties of atoms and spin-polarized molecular systems |
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91 | (7) |
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Studies of reactions involving spin-polarized systems |
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98 | (8) |
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106 | (6) |
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QSAR-old and new directions |
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112 | (19) |
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112 | (1) |
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Correlation: causative or random |
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113 | (1) |
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Descriptors: a never ending story |
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114 | (7) |
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Predictivity, errors and outliers |
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121 | (4) |
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Current and emerging mathematical methods |
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125 | (4) |
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129 | (2) |
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131 | (31) |
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131 | (1) |
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132 | (1) |
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133 | (6) |
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Wavefunction-based methods |
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139 | (2) |
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141 | (3) |
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Excitations in various systems |
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144 | (1) |
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Excitations in metal clusters |
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144 | (3) |
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Excitations in semiconductor nanoparticles |
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147 | (4) |
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Excitations in organic and biological systems |
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151 | (3) |
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Identification of structure |
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154 | (3) |
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Dynamics in excited states |
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157 | (1) |
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158 | (4) |
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Wavefunction-based ab initio correlation method for metals: application of the incremental scheme to Be, Mg, Zn, Cd, and Hg |
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162 | (48) |
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162 | (3) |
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165 | (1) |
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165 | (1) |
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Modifications for applying the method of increments for metals |
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166 | (2) |
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Properties of the embedding |
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168 | (1) |
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169 | (1) |
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Influence of the embedding on the correlation energy |
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169 | (1) |
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Small Mg-clusters vs. bulk magnesium |
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169 | (5) |
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Dependence of the correlation energy with the basis set and the size of the embedding cluster: Anomalous behaviour of beryllium |
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174 | (3) |
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Multi-reference character of barium |
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177 | (2) |
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Metallic binding due to correlations: Mercury, zinc, and cadmium |
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179 | (1) |
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Unusual crystal structures |
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179 | (1) |
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Ground-state properties: mean-field results |
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180 | (4) |
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Origin of the cohesion in the solid mercury |
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184 | (3) |
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Lattice structure of mercury: influence of electronic correlation |
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187 | (4) |
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Binding properties of Zn and Cd: explicit treatment of electronic correlations |
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191 | (9) |
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Multiple minima on the energy landscape of elemental zinc |
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200 | (3) |
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203 | (7) |
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Numerical methods in chemistry |
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210 | (300) |
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A. A new methodology for the development of numerical methods for the numerical solution of the Schrodinger equation |
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210 | (1) |
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210 | (1) |
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Phase-lag analysis of symmetric multistep methods |
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211 | (1) |
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The new families of numerov-type hybrid methods---construction of the new methods |
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211 | (1) |
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211 | (5) |
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216 | (4) |
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220 | (7) |
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227 | (3) |
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230 | (7) |
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237 | (1) |
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238 | (3) |
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241 | (2) |
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B. New trigonometrically fitted six-step symmetric methods for the efficient solution of the Schrodinger equation |
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243 | (1) |
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243 | (1) |
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Exponential symmetric multistep methods |
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243 | (1) |
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Stability analysis of symmetric multistep methods |
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243 | (1) |
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Construction of the new trigonometrically fitted multistep methods |
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244 | (10) |
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Analysis of the new methods |
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254 | (3) |
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257 | (1) |
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257 | (2) |
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259 | (1) |
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Comments on recent bibliography |
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260 | (9) |
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269 | (4) |
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273 | (7) |
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280 | (12) |
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292 | (23) |
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315 | (26) |
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341 | (20) |
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361 | (11) |
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372 | (12) |
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384 | (18) |
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402 | (34) |
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436 | (14) |
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450 | (16) |
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466 | (15) |
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481 | (29) |
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510 | |
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510 | (2) |
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512 | (6) |
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518 | (4) |
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522 | (5) |
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527 | (6) |
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533 | (6) |
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539 | (9) |
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548 | (11) |
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559 | (3) |
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Nanostructures on surfaces |
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562 | (4) |
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Nanostructures as junctions |
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566 | (3) |
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569 | |
