Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms

This publication has 71 references indexed in Scilit:

• Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster
  Chemical Physics Letters, 1997
• Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing
  The Journal of Chemical Physics, 1997
• Ab initio direct dynamics study of OH+HCl→Cl+H2O
  The Journal of Chemical Physics, 1997
• Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes
  The Journal of Chemical Physics, 1997
• Ab initio Hartree–Fock self-consistent-field molecular dynamics study of structure and dynamics of Li8
  The Journal of Chemical Physics, 1994
• Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters
  International Journal of Quantum Chemistry, 1992
• Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations
  Journal of the American Chemical Society, 1992
• Spin eigenstate-dependent Hartree—Fock molecular dynamics
  Chemical Physics Letters, 1992
• Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field
  The European Physical Journal D, 1991
• Unified Approach for Molecular Dynamics and Density-Functional Theory
  Physical Review Letters, 1985