Orbital-band interactions and the reactivity of molecules on oxide surfaces: from explanations to predictions José A. Rodriguez Feature article Pages: 117 - 129
A new look at the reduced-gradient-following path Ramon CrehuetJosep Maria BofillJosep Maria Anglada Regular article Pages: 130 - 139
Structures and stability of N7+ and N7− clusters Yong Dong LiuJun Fang ZhaoQian Shu Li Regular article Pages: 140 - 146
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface Xavier Prat-ResinaMireia Garcia-VilocaJosep Maria Anglada Regular article Pages: 147 - 153
A theoretical study of photoinduced electron transfer between tetracyanoethylene and arene Li Xiang-YuanYi Hai-BoHe Fu-Cheng Regular article Pages: 154 - 161
Monte Carlo simulation of 2-ethoxyethanol in continuum configurational biased procedure: conformational analysis and association in aqueous and non-aqueous media Mohsen TafazzoliSeifollah Jalili Regular article Pages: 162 - 172
Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals Peter WindWim KlopperTrygve Helgaker Regular article Pages: 173 - 179
An overlap criterion for selection of core orbitals Amy J. AustinMichael J. FrischGeorge A. Petersson Letter Pages: 180 - 186