A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model Baldomero OlivaXavier DauraO. Tapia Regular article Pages: 101 - 109
Analysis of fourth-order Møller–Plesset limit energies: the importance of three-electron correlation effects Yuan HeDieter Cremer Regular article Pages: 110 - 122
The Born closure approximation for the scattering amplitude of an electron-molecule collision Yukikazu Itikawa Regular article Pages: 123 - 131
Spin-projected coupled-cluster theory with single and double excitations Yuan HeDieter Cremer Regular article Pages: 132 - 144
Following the streambed reaction on potential-energy surfaces: a new robust method Wolfgang QuappMichael HirschDietmar Heidrich Original article Pages: 145 - 155
Vibrational and theoretical studies of urea and magnesium-urea complexes S. G. RaptisJ. AnastassopoulouT. Theophanides Regular article Pages: 156 - 164
On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants Juan E. PeraltaMartín C. Ruiz de AzúaRubén H. Contreras Letter Pages: 165 - 168
Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route Carlo AdamoVincenzo Barone Regular article Pages: 169 - 172