PaperA combined Car-Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: Application to transition metal catalysisTom K. Woo, Peter M. Margl, et al.Journal of Physical Chemistry B
PaperAdiabaticity in first-principles molecular dynamicsPeter E. Blöchl, M. ParrinelloPhysical Review B
PaperGeneralized separable potentials for electronic-structure calculationsPeter E. BlöchlPhysical Review B
PaperCrystal orbital hamilton populations (COHP). Energy-resolved visualization of chemical bonding in solids based on density-functional calculationsRichard Dronskowski, Peter E. BlöchlJournal of Physical Chemistry
